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 1n5b_1_D DATA FIRST_RESID 3 DATA SEQUENCE SFEQAITQLF QQLSLSIPDT IEPVIGVKVG EFACHITEHP VGQILMFTLP DATA SEQUENCE SLDNNNEKET LLSHNIFSQD ILKPILSWDE VGGHPVLWNR QPLNNLDNNS DATA SEQUENCE LYTQLEMLVQ GAERLQTSSL ISPPRSFS 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.668 174.600 0.113 0.000 1.055 3 S CA 0.000 58.247 58.200 0.078 0.000 1.107 3 S CB 0.000 63.246 63.200 0.077 0.000 0.593 4 F N 3.154 123.105 119.950 0.001 0.000 2.146 4 F HA 0.242 4.772 4.527 0.004 0.000 0.298 4 F C 1.784 177.572 175.800 -0.020 0.000 1.096 4 F CA 2.329 60.328 58.000 -0.002 0.000 1.275 4 F CB -0.247 38.753 39.000 -0.000 0.000 1.008 4 F HN 0.256 nan 8.300 nan 0.000 0.480 5 E N -0.048 120.082 120.200 -0.116 0.000 2.110 5 E HA -0.261 4.089 4.350 0.000 0.000 0.193 5 E C 2.167 178.647 176.600 -0.199 0.000 0.988 5 E CA 1.312 57.572 56.400 -0.232 0.000 0.804 5 E CB -0.385 29.262 29.700 -0.088 0.000 0.745 5 E HN 0.551 nan 8.360 nan 0.000 0.458 6 Q N -0.419 119.320 119.800 -0.101 0.000 2.291 6 Q HA -0.131 4.209 4.340 0.000 0.000 0.206 6 Q C 1.684 177.636 176.000 -0.080 0.000 0.976 6 Q CA 1.206 56.969 55.803 -0.067 0.000 0.875 6 Q CB 0.047 28.773 28.738 -0.020 0.000 0.927 6 Q HN 0.295 nan 8.270 nan 0.000 0.450 7 A N 0.132 122.874 122.820 -0.130 0.000 1.924 7 A HA 0.020 4.340 4.320 0.000 0.000 0.211 7 A C 1.793 179.271 177.584 -0.176 0.000 1.198 7 A CA 0.205 52.175 52.037 -0.111 0.000 0.657 7 A CB -0.048 18.916 19.000 -0.061 0.000 0.852 7 A HN 0.350 nan 8.150 nan 0.000 0.454 8 I N 0.669 121.003 120.570 -0.393 0.000 2.394 8 I HA -0.138 4.032 4.170 0.000 0.000 0.251 8 I C 2.376 178.323 176.117 -0.282 0.000 1.136 8 I CA 1.689 62.735 61.300 -0.423 0.000 1.425 8 I CB -1.755 35.773 38.000 -0.786 0.000 1.079 8 I HN 0.218 nan 8.210 nan 0.000 0.425 9 T N 0.432 114.843 114.554 -0.238 0.000 2.674 9 T HA -0.254 4.096 4.350 0.000 0.000 0.265 9 T C 1.862 176.554 174.700 -0.013 0.000 1.039 9 T CA 1.663 63.685 62.100 -0.129 0.000 1.150 9 T CB -0.200 68.606 68.868 -0.103 0.000 0.864 9 T HN 0.388 nan 8.240 nan 0.000 0.427 10 Q N 0.203 119.993 119.800 -0.016 0.000 2.030 10 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 10 Q C 2.388 178.431 176.000 0.073 0.000 0.986 10 Q CA 1.477 57.293 55.803 0.022 0.000 0.843 10 Q CB -0.331 28.412 28.738 0.009 0.000 0.904 10 Q HN 0.402 nan 8.270 nan 0.000 0.420 11 L N 0.142 121.426 121.223 0.101 0.000 2.012 11 L HA -0.172 4.168 4.340 0.000 0.000 0.210 11 L C 2.069 179.067 176.870 0.213 0.000 1.073 11 L CA 1.814 56.752 54.840 0.162 0.000 0.748 11 L CB -0.760 41.409 42.059 0.184 0.000 0.891 11 L HN 0.257 nan 8.230 nan 0.000 0.431 12 F N 0.018 119.952 119.950 -0.026 0.000 2.250 12 F HA -0.211 4.315 4.527 -0.001 0.000 0.301 12 F C 2.545 178.338 175.800 -0.012 0.000 1.077 12 F CA 1.520 59.506 58.000 -0.022 0.000 1.348 12 F CB -0.645 38.330 39.000 -0.041 0.000 1.040 12 F HN 0.309 nan 8.300 nan 0.000 0.509 13 Q N -0.595 119.298 119.800 0.156 0.000 2.020 13 Q HA -0.188 4.152 4.340 0.000 0.000 0.198 13 Q C 2.122 178.144 176.000 0.037 0.000 0.974 13 Q CA 1.213 57.060 55.803 0.074 0.000 0.829 13 Q CB -0.432 28.336 28.738 0.050 0.000 0.894 13 Q HN 0.449 nan 8.270 nan 0.000 0.433 14 Q N 0.253 120.077 119.800 0.040 0.000 2.368 14 Q HA -0.119 4.221 4.340 0.000 0.000 0.210 14 Q C 1.569 177.583 176.000 0.023 0.000 0.982 14 Q CA 0.836 56.647 55.803 0.012 0.000 0.884 14 Q CB 0.065 28.812 28.738 0.015 0.000 0.933 14 Q HN 0.394 nan 8.270 nan 0.000 0.460 15 L N -1.114 120.122 121.223 0.021 0.000 2.640 15 L HA 0.164 4.504 4.340 0.000 0.000 0.230 15 L C 0.111 176.953 176.870 -0.046 0.000 1.123 15 L CA -0.264 54.570 54.840 -0.011 0.000 0.900 15 L CB 0.513 42.522 42.059 -0.083 0.000 1.146 15 L HN -0.106 nan 8.230 nan 0.000 0.484 16 S N 1.361 117.044 115.700 -0.029 0.000 3.963 16 S HA -0.083 4.388 4.470 0.000 0.000 0.438 16 S C -0.365 174.208 174.600 -0.045 0.000 0.879 16 S CA 0.230 58.415 58.200 -0.024 0.000 1.262 16 S CB -1.487 61.699 63.200 -0.022 0.000 0.850 16 S HN 0.277 nan 8.310 nan 0.000 0.570 17 L N 1.070 122.273 121.223 -0.033 0.000 2.406 17 L HA 0.461 4.801 4.340 0.000 0.000 0.272 17 L C 0.446 177.392 176.870 0.127 0.000 0.980 17 L CA -0.661 54.162 54.840 -0.029 0.000 0.831 17 L CB 2.054 43.932 42.059 -0.302 0.000 1.253 17 L HN 0.225 nan 8.230 nan 0.000 0.406 18 S N 2.855 118.618 115.700 0.106 0.000 2.552 18 S HA 0.197 4.667 4.470 0.000 0.000 0.289 18 S C 0.073 174.776 174.600 0.171 0.000 1.304 18 S CA -0.309 57.956 58.200 0.108 0.000 1.063 18 S CB 0.157 63.396 63.200 0.066 0.000 0.848 18 S HN 0.241 nan 8.310 nan 0.000 0.499 19 I N 5.499 126.129 120.570 0.100 0.000 2.363 19 I HA 0.221 4.391 4.170 0.000 0.000 0.292 19 I C -1.864 174.242 176.117 -0.019 0.000 1.075 19 I CA -1.803 59.509 61.300 0.021 0.000 1.333 19 I CB -0.562 37.423 38.000 -0.025 0.000 1.415 19 I HN 0.368 nan 8.210 nan 0.000 0.502 20 P HA -0.014 nan 4.420 nan 0.000 0.265 20 P C 0.451 177.721 177.300 -0.050 0.000 1.193 20 P CA -0.022 63.056 63.100 -0.037 0.000 0.765 20 P CB 0.620 32.288 31.700 -0.053 0.000 0.823 21 D N 0.580 120.965 120.400 -0.026 0.000 2.348 21 D HA -0.044 4.596 4.640 0.000 0.000 0.216 21 D C -0.213 176.072 176.300 -0.025 0.000 0.970 21 D CA 0.982 54.968 54.000 -0.024 0.000 0.889 21 D CB 0.150 40.943 40.800 -0.012 0.000 0.912 21 D HN 0.215 nan 8.370 nan 0.000 0.524 22 T N 0.850 115.388 114.554 -0.025 0.000 3.141 22 T HA 0.352 4.702 4.350 0.000 0.000 0.377 22 T C 0.246 174.931 174.700 -0.026 0.000 1.258 22 T CA -0.490 61.599 62.100 -0.018 0.000 1.263 22 T CB 0.619 69.484 68.868 -0.005 0.000 1.066 22 T HN -0.046 nan 8.240 nan 0.000 0.546 23 I N 3.190 123.737 120.570 -0.040 0.000 2.406 23 I HA 0.159 4.330 4.170 0.000 0.000 0.293 23 I C 0.752 176.885 176.117 0.027 0.000 1.101 23 I CA -0.521 60.749 61.300 -0.050 0.000 1.334 23 I CB 0.408 38.343 38.000 -0.108 0.000 1.421 23 I HN 0.415 nan 8.210 nan 0.000 0.513 24 E N 9.071 129.292 120.200 0.036 0.000 2.428 24 E HA 0.009 4.359 4.350 0.000 0.000 0.257 24 E C -1.232 175.442 176.600 0.122 0.000 1.197 24 E CA -0.839 55.597 56.400 0.061 0.000 0.974 24 E CB 0.079 29.809 29.700 0.049 0.000 0.976 24 E HN 0.388 nan 8.360 nan 0.000 0.463 25 P HA -0.088 nan 4.420 nan 0.000 0.217 25 P C -0.191 177.105 177.300 -0.006 0.000 1.150 25 P CA 0.961 64.061 63.100 0.001 0.000 0.832 25 P CB 0.361 32.033 31.700 -0.047 0.000 0.787 26 V N 1.623 121.570 119.914 0.054 0.000 2.417 26 V HA 0.308 4.428 4.120 0.000 0.000 0.291 26 V C 0.481 176.654 176.094 0.130 0.000 1.024 26 V CA -0.682 61.671 62.300 0.089 0.000 0.861 26 V CB 1.684 33.560 31.823 0.088 0.000 0.985 26 V HN -0.111 nan 8.190 nan 0.000 0.436 27 I N 3.397 124.065 120.570 0.164 0.000 2.460 27 I HA 0.683 4.854 4.170 0.000 0.000 0.298 27 I C 0.759 176.916 176.117 0.067 0.000 0.989 27 I CA -0.313 61.059 61.300 0.120 0.000 1.173 27 I CB 1.976 40.041 38.000 0.108 0.000 1.338 27 I HN 0.708 nan 8.210 nan 0.000 0.456 28 G N 4.439 113.268 108.800 0.048 0.000 2.388 28 G HA2 0.644 4.604 3.960 0.000 0.000 0.330 28 G HA3 0.644 4.604 3.960 0.000 0.000 0.330 28 G C -1.199 173.701 174.900 0.000 0.000 1.142 28 G CA -0.361 44.691 45.100 -0.080 0.000 0.908 28 G HN 0.358 nan 8.290 nan 0.000 0.473 29 V N 2.454 122.308 119.914 -0.099 0.000 2.559 29 V HA 0.256 4.376 4.120 0.000 0.000 0.289 29 V C -0.406 175.619 176.094 -0.115 0.000 1.036 29 V CA -1.100 61.138 62.300 -0.103 0.000 0.887 29 V CB 1.611 33.368 31.823 -0.110 0.000 1.022 29 V HN 0.939 nan 8.190 nan 0.000 0.442 30 K N 3.914 124.254 120.400 -0.100 0.000 2.284 30 K HA 0.697 5.018 4.320 0.000 0.000 0.287 30 K C -0.939 175.634 176.600 -0.045 0.000 1.081 30 K CA -0.494 55.755 56.287 -0.064 0.000 0.910 30 K CB 1.548 34.012 32.500 -0.060 0.000 1.088 30 K HN 0.303 nan 8.250 nan 0.000 0.478 31 V N 3.896 123.810 119.914 0.001 0.000 2.326 31 V HA 0.430 4.550 4.120 0.000 0.000 0.281 31 V C 1.015 177.162 176.094 0.088 0.000 1.015 31 V CA 0.294 62.603 62.300 0.014 0.000 0.823 31 V CB 0.115 31.934 31.823 -0.007 0.000 1.009 31 V HN 1.156 nan 8.190 nan 0.000 0.436 32 G N 5.404 114.235 108.800 0.051 0.000 2.557 32 G HA2 -0.288 3.672 3.960 0.000 0.000 0.292 32 G HA3 -0.288 3.672 3.960 0.000 0.000 0.292 32 G C 0.606 175.519 174.900 0.022 0.000 1.162 32 G CA 0.661 45.803 45.100 0.069 0.000 0.964 32 G HN 0.959 nan 8.290 nan 0.000 0.541 33 E N -0.147 120.046 120.200 -0.011 0.000 2.538 33 E HA 0.478 4.828 4.350 0.000 0.000 0.207 33 E C -0.239 176.144 176.600 -0.361 0.000 1.002 33 E CA -0.404 55.863 56.400 -0.222 0.000 0.952 33 E CB 0.264 29.755 29.700 -0.348 0.000 1.031 33 E HN 0.338 nan 8.360 nan 0.000 0.476 34 F N 1.946 121.886 119.950 -0.016 0.000 2.388 34 F HA 0.499 5.025 4.527 -0.002 0.000 0.358 34 F C 0.174 175.960 175.800 -0.023 0.000 1.122 34 F CA -1.112 56.886 58.000 -0.003 0.000 1.056 34 F CB 1.695 40.698 39.000 0.005 0.000 1.155 34 F HN -0.021 nan 8.300 nan 0.000 0.461 35 A N 3.402 126.295 122.820 0.122 0.000 2.310 35 A HA 0.528 4.848 4.320 0.000 0.000 0.300 35 A C -0.531 177.043 177.584 -0.016 0.000 1.269 35 A CA -0.457 51.579 52.037 -0.002 0.000 0.909 35 A CB -0.418 18.560 19.000 -0.036 0.000 1.144 35 A HN 0.872 nan 8.150 nan 0.000 0.540 36 C N 2.439 121.678 119.300 -0.102 0.000 2.350 36 C HA 0.617 5.077 4.460 0.000 0.000 0.348 36 C C 0.043 174.832 174.990 -0.335 0.000 1.260 36 C CA -0.451 58.510 59.018 -0.094 0.000 1.966 36 C CB -0.314 27.400 27.740 -0.044 0.000 2.380 36 C HN 0.892 nan 8.230 nan 0.000 0.535 37 H N 1.685 120.528 119.070 -0.378 0.000 2.511 37 H HA 0.643 5.202 4.556 0.004 0.000 0.328 37 H C -0.338 174.702 175.328 -0.480 0.000 1.044 37 H CA -0.291 55.452 56.048 -0.508 0.000 1.212 37 H CB 0.608 29.826 29.762 -0.906 0.000 1.428 37 H HN 0.496 nan 8.280 nan 0.000 0.483 38 I N 2.226 122.763 120.570 -0.054 0.000 2.441 38 I HA 0.538 4.708 4.170 0.000 0.000 0.295 38 I C 0.176 176.420 176.117 0.212 0.000 0.994 38 I CA -0.399 60.958 61.300 0.094 0.000 1.144 38 I CB 2.055 40.162 38.000 0.179 0.000 1.314 38 I HN 0.536 nan 8.210 nan 0.000 0.445 39 T N 3.624 118.295 114.554 0.195 0.000 2.775 39 T HA 0.149 4.499 4.350 0.000 0.000 0.320 39 T C -1.746 172.845 174.700 -0.182 0.000 1.597 39 T CA -0.647 61.407 62.100 -0.076 0.000 1.022 39 T CB 1.783 70.623 68.868 -0.047 0.000 1.485 39 T HN 0.707 nan 8.240 nan 0.000 0.494 40 E N 2.014 121.872 120.200 -0.570 0.000 2.115 40 E HA 0.410 4.760 4.350 0.000 0.000 0.282 40 E C -1.147 175.425 176.600 -0.046 0.000 0.987 40 E CA -0.467 55.767 56.400 -0.277 0.000 0.797 40 E CB 0.409 29.861 29.700 -0.413 0.000 1.086 40 E HN 0.638 nan 8.360 nan 0.000 0.397 41 H N 5.704 124.725 119.070 -0.082 0.000 3.174 41 H HA 0.164 4.714 4.556 -0.011 0.000 0.307 41 H C -2.861 172.441 175.328 -0.042 0.000 1.116 41 H CA -1.364 54.644 56.048 -0.067 0.000 1.489 41 H CB 1.670 31.390 29.762 -0.070 0.000 2.104 41 H HN 0.460 nan 8.280 nan 0.000 0.414 42 P HA 0.043 nan 4.420 nan 0.000 0.286 42 P C -0.058 177.194 177.300 -0.081 0.000 1.293 42 P CA -0.503 62.418 63.100 -0.299 0.000 0.770 42 P CB 1.237 32.776 31.700 -0.269 0.000 1.206 43 V N -0.065 119.829 119.914 -0.033 0.000 2.644 43 V HA 0.183 4.303 4.120 0.000 0.000 0.305 43 V C 1.785 177.872 176.094 -0.011 0.000 1.053 43 V CA 1.985 64.276 62.300 -0.015 0.000 1.186 43 V CB -0.823 30.996 31.823 -0.007 0.000 0.895 43 V HN 1.112 nan 8.190 nan 0.000 0.490 44 G N 3.369 112.174 108.800 0.008 0.000 2.141 44 G HA2 -0.165 3.795 3.960 0.000 0.000 0.242 44 G HA3 -0.165 3.795 3.960 0.000 0.000 0.242 44 G C -0.058 174.862 174.900 0.033 0.000 0.982 44 G CA -0.028 45.086 45.100 0.024 0.000 0.662 44 G HN 0.636 nan 8.290 nan 0.000 0.527 45 Q N -0.624 119.194 119.800 0.030 0.000 2.331 45 Q HA 0.627 4.967 4.340 0.000 0.000 0.272 45 Q C -0.923 175.127 176.000 0.084 0.000 1.062 45 Q CA -0.879 54.954 55.803 0.050 0.000 0.806 45 Q CB 2.451 31.199 28.738 0.016 0.000 1.312 45 Q HN 0.496 nan 8.270 nan 0.000 0.431 46 I N 2.890 123.537 120.570 0.128 0.000 2.312 46 I HA 0.316 4.486 4.170 0.000 0.000 0.290 46 I C -1.424 174.805 176.117 0.185 0.000 1.008 46 I CA -0.665 60.743 61.300 0.180 0.000 1.226 46 I CB 0.665 38.788 38.000 0.205 0.000 1.371 46 I HN 0.497 nan 8.210 nan 0.000 0.468 47 L N 8.796 130.138 121.223 0.197 0.000 2.307 47 L HA 0.680 5.020 4.340 0.000 0.000 0.284 47 L C -1.184 175.836 176.870 0.250 0.000 1.023 47 L CA -0.152 54.840 54.840 0.253 0.000 0.810 47 L CB 1.286 43.498 42.059 0.255 0.000 1.231 47 L HN 0.632 nan 8.230 nan 0.000 0.423 48 M N 6.278 126.047 119.600 0.282 0.000 2.326 48 M HA 0.569 5.049 4.480 0.000 0.000 0.306 48 M C -1.405 175.083 176.300 0.312 0.000 1.054 48 M CA -0.506 54.895 55.300 0.170 0.000 0.922 48 M CB 1.940 34.615 32.600 0.125 0.000 1.632 48 M HN 0.620 nan 8.290 nan 0.000 0.436 49 F N -0.559 119.535 119.950 0.240 0.000 2.686 49 F HA 0.930 5.466 4.527 0.016 0.000 0.311 49 F C -0.980 174.981 175.800 0.268 0.000 1.128 49 F CA -0.857 57.294 58.000 0.251 0.000 0.946 49 F CB 1.699 40.836 39.000 0.228 0.000 1.336 49 F HN 0.484 nan 8.300 nan 0.000 0.457 50 T N 1.534 116.414 114.554 0.543 0.000 2.843 50 T HA 0.635 4.985 4.350 0.000 0.000 0.302 50 T C -2.097 172.848 174.700 0.407 0.000 1.232 50 T CA -0.729 61.646 62.100 0.459 0.000 1.009 50 T CB 1.398 70.459 68.868 0.322 0.000 1.254 50 T HN 0.682 nan 8.240 nan 0.000 0.504 51 L N 5.124 126.567 121.223 0.366 0.000 2.335 51 L HA 0.458 4.798 4.340 0.000 0.000 0.268 51 L C -1.986 175.035 176.870 0.251 0.000 1.037 51 L CA -1.908 53.111 54.840 0.298 0.000 0.895 51 L CB 0.195 42.435 42.059 0.302 0.000 1.266 51 L HN 0.535 nan 8.230 nan 0.000 0.439 52 P HA 0.270 nan 4.420 nan 0.000 0.276 52 P C -0.478 176.918 177.300 0.160 0.000 1.252 52 P CA -0.403 62.859 63.100 0.269 0.000 0.802 52 P CB 1.571 33.446 31.700 0.292 0.000 1.035 53 S N 1.080 116.850 115.700 0.116 0.000 2.498 53 S HA 0.361 4.831 4.470 0.000 0.000 0.324 53 S C 0.560 175.214 174.600 0.090 0.000 1.071 53 S CA -0.595 57.654 58.200 0.081 0.000 1.113 53 S CB -0.077 63.138 63.200 0.024 0.000 0.976 53 S HN 0.265 nan 8.310 nan 0.000 0.462 54 L N 2.149 123.437 121.223 0.107 0.000 2.505 54 L HA 0.388 4.729 4.340 0.000 0.000 0.226 54 L C 0.731 177.647 176.870 0.076 0.000 1.211 54 L CA -0.627 54.268 54.840 0.091 0.000 0.828 54 L CB 0.282 42.405 42.059 0.107 0.000 1.331 54 L HN 0.582 nan 8.230 nan 0.000 0.513 55 D N -0.550 119.888 120.400 0.064 0.000 3.035 55 D HA 0.086 4.726 4.640 0.000 0.000 0.290 55 D C 0.566 176.895 176.300 0.049 0.000 1.360 55 D CA -0.235 53.796 54.000 0.052 0.000 0.862 55 D CB 0.012 40.838 40.800 0.043 0.000 1.078 55 D HN 0.765 nan 8.370 nan 0.000 0.487 56 N N 1.207 119.943 118.700 0.060 0.000 2.700 56 N HA -0.384 4.356 4.740 0.000 0.000 0.159 56 N C 0.361 175.889 175.510 0.030 0.000 0.208 56 N CA 1.905 54.984 53.050 0.049 0.000 1.846 56 N CB -1.118 37.395 38.487 0.044 0.000 1.187 56 N HN 0.287 nan 8.380 nan 0.000 0.424 57 N N 2.342 121.057 118.700 0.025 0.000 2.383 57 N HA 0.044 4.785 4.740 0.000 0.000 0.295 57 N C -1.707 173.815 175.510 0.021 0.000 1.281 57 N CA 0.652 53.713 53.050 0.017 0.000 1.048 57 N CB -0.368 38.129 38.487 0.017 0.000 1.455 57 N HN 0.259 nan 8.380 nan 0.000 0.488 58 N N 1.886 120.596 118.700 0.016 0.000 2.406 58 N HA 0.113 4.853 4.740 0.000 0.000 0.283 58 N C -1.292 174.224 175.510 0.010 0.000 1.074 58 N CA -0.556 52.507 53.050 0.022 0.000 0.916 58 N CB 1.433 39.942 38.487 0.037 0.000 1.639 58 N HN 0.463 nan 8.380 nan 0.000 0.485 59 E N 1.231 121.437 120.200 0.011 0.000 2.373 59 E HA 0.030 4.380 4.350 0.000 0.000 0.267 59 E C 1.118 177.719 176.600 0.002 0.000 1.032 59 E CA -0.251 56.149 56.400 0.000 0.000 0.889 59 E CB 1.511 31.210 29.700 -0.001 0.000 0.984 59 E HN 0.514 nan 8.360 nan 0.000 0.425 60 K N 2.302 122.695 120.400 -0.012 0.000 2.113 60 K HA -0.256 4.064 4.320 0.000 0.000 0.208 60 K C 1.125 177.725 176.600 0.001 0.000 1.047 60 K CA 1.651 57.930 56.287 -0.013 0.000 0.928 60 K CB -0.084 32.399 32.500 -0.028 0.000 0.716 60 K HN 0.316 nan 8.250 nan 0.000 0.446 61 E N 0.927 121.124 120.200 -0.005 0.000 2.153 61 E HA -0.101 4.249 4.350 0.000 0.000 0.194 61 E C 1.984 178.580 176.600 -0.007 0.000 0.988 61 E CA 1.951 58.345 56.400 -0.010 0.000 0.811 61 E CB -0.338 29.351 29.700 -0.018 0.000 0.746 61 E HN 0.438 nan 8.360 nan 0.000 0.466 62 T N 0.755 115.315 114.554 0.009 0.000 2.777 62 T HA -0.050 4.300 4.350 0.000 0.000 0.266 62 T C 1.877 176.640 174.700 0.105 0.000 1.040 62 T CA 0.755 62.868 62.100 0.023 0.000 1.141 62 T CB -0.160 68.734 68.868 0.044 0.000 0.868 62 T HN 0.065 nan 8.240 nan 0.000 0.444 63 L N 0.297 121.595 121.223 0.125 0.000 2.072 63 L HA 0.061 4.401 4.340 0.000 0.000 0.205 63 L C 2.448 179.422 176.870 0.173 0.000 1.079 63 L CA 1.008 55.965 54.840 0.195 0.000 0.752 63 L CB -0.553 41.562 42.059 0.093 0.000 0.906 63 L HN 0.224 nan 8.230 nan 0.000 0.436 64 L N -1.015 120.252 121.223 0.075 0.000 2.201 64 L HA -0.133 4.207 4.340 0.000 0.000 0.212 64 L C 2.613 179.485 176.870 0.002 0.000 1.105 64 L CA 0.553 55.416 54.840 0.039 0.000 0.775 64 L CB -0.370 41.696 42.059 0.012 0.000 0.913 64 L HN 0.175 nan 8.230 nan 0.000 0.440 65 S N -1.395 114.283 115.700 -0.038 0.000 2.419 65 S HA -0.169 4.301 4.470 0.000 0.000 0.235 65 S C 1.762 176.253 174.600 -0.183 0.000 1.019 65 S CA 0.776 58.895 58.200 -0.134 0.000 0.982 65 S CB -0.395 62.691 63.200 -0.190 0.000 0.789 65 S HN 0.482 nan 8.310 nan 0.000 0.490 66 H N 1.200 120.239 119.070 -0.052 0.000 2.521 66 H HA 0.104 4.660 4.556 -0.001 0.000 0.286 66 H C 1.008 176.290 175.328 -0.077 0.000 1.034 66 H CA 0.834 56.848 56.048 -0.057 0.000 1.278 66 H CB -0.007 29.731 29.762 -0.040 0.000 1.386 66 H HN 0.329 nan 8.280 nan 0.000 0.567 67 N N 0.663 119.371 118.700 0.012 0.000 2.280 67 N HA 0.012 4.752 4.740 0.000 0.000 0.192 67 N C 0.552 176.021 175.510 -0.068 0.000 1.109 67 N CA -0.137 52.895 53.050 -0.031 0.000 0.855 67 N CB 0.402 38.881 38.487 -0.013 0.000 0.974 67 N HN 0.196 nan 8.380 nan 0.000 0.482 68 I N 2.187 122.678 120.570 -0.131 0.000 2.813 68 I HA -0.012 4.158 4.170 0.000 0.000 0.287 68 I C 0.179 176.165 176.117 -0.219 0.000 1.196 68 I CA -0.696 60.447 61.300 -0.261 0.000 1.421 68 I CB 0.134 37.912 38.000 -0.370 0.000 1.365 68 I HN -0.012 nan 8.210 nan 0.000 0.591 69 F N 5.497 125.429 119.950 -0.029 0.000 2.496 69 F HA 0.560 5.085 4.527 -0.004 0.000 0.344 69 F C 0.523 176.306 175.800 -0.028 0.000 1.155 69 F CA -0.110 57.873 58.000 -0.029 0.000 1.302 69 F CB -0.388 38.600 39.000 -0.019 0.000 1.159 69 F HN 0.562 nan 8.300 nan 0.000 0.595 70 S N 0.786 116.633 115.700 0.246 0.000 2.819 70 S HA 0.290 4.760 4.470 0.000 0.000 0.299 70 S C 0.118 174.800 174.600 0.135 0.000 1.192 70 S CA -0.325 57.966 58.200 0.151 0.000 0.847 70 S CB 1.334 64.561 63.200 0.044 0.000 1.224 70 S HN 0.862 nan 8.310 nan 0.000 0.537 71 Q N -0.225 119.623 119.800 0.081 0.000 2.451 71 Q HA 0.184 4.524 4.340 0.000 0.000 0.206 71 Q C -0.461 175.562 176.000 0.037 0.000 0.947 71 Q CA 0.436 56.271 55.803 0.055 0.000 0.937 71 Q CB -0.219 28.543 28.738 0.040 0.000 1.025 71 Q HN 0.615 nan 8.270 nan 0.000 0.511 72 D N 1.797 122.217 120.400 0.034 0.000 2.412 72 D HA 0.118 4.758 4.640 0.000 0.000 0.224 72 D C 1.042 177.353 176.300 0.019 0.000 1.093 72 D CA -0.407 53.606 54.000 0.021 0.000 0.850 72 D CB 1.135 41.942 40.800 0.012 0.000 1.046 72 D HN 0.389 nan 8.370 nan 0.000 0.507 73 I N 1.011 121.592 120.570 0.020 0.000 2.916 73 I HA -0.102 4.068 4.170 0.000 0.000 0.267 73 I C 1.034 177.154 176.117 0.005 0.000 1.263 73 I CA 0.752 62.062 61.300 0.017 0.000 1.471 73 I CB 0.018 38.032 38.000 0.024 0.000 1.089 73 I HN 0.253 nan 8.210 nan 0.000 0.468 74 L N 1.007 122.232 121.223 0.003 0.000 2.607 74 L HA 0.209 4.549 4.340 0.000 0.000 0.228 74 L C 1.106 177.954 176.870 -0.036 0.000 1.123 74 L CA -0.073 54.764 54.840 -0.005 0.000 0.890 74 L CB -0.309 41.756 42.059 0.009 0.000 1.103 74 L HN 0.173 nan 8.230 nan 0.000 0.468 75 K N 3.399 123.774 120.400 -0.042 0.000 2.436 75 K HA 0.080 4.400 4.320 0.000 0.000 0.282 75 K C -2.086 174.444 176.600 -0.118 0.000 1.044 75 K CA -1.357 54.893 56.287 -0.060 0.000 1.028 75 K CB 0.634 33.108 32.500 -0.042 0.000 0.919 75 K HN -0.118 nan 8.250 nan 0.000 0.474 76 P HA 0.056 nan 4.420 nan 0.000 0.272 76 P C -0.507 176.610 177.300 -0.305 0.000 1.223 76 P CA -0.285 62.680 63.100 -0.225 0.000 0.784 76 P CB 0.673 32.291 31.700 -0.136 0.000 0.923 77 I N 2.706 122.921 120.570 -0.592 0.000 2.353 77 I HA 0.219 4.389 4.170 0.000 0.000 0.293 77 I C 0.555 176.471 176.117 -0.335 0.000 0.992 77 I CA -1.006 59.954 61.300 -0.568 0.000 1.268 77 I CB 0.775 38.157 38.000 -1.031 0.000 1.387 77 I HN 0.280 nan 8.210 nan 0.000 0.478 78 L N 7.502 128.663 121.223 -0.105 0.000 2.292 78 L HA 0.550 4.891 4.340 0.000 0.000 0.284 78 L C 0.285 177.222 176.870 0.112 0.000 1.065 78 L CA 0.604 55.453 54.840 0.015 0.000 0.806 78 L CB 0.910 42.976 42.059 0.012 0.000 1.175 78 L HN 0.845 nan 8.230 nan 0.000 0.431 79 S N 3.903 119.718 115.700 0.191 0.000 2.819 79 S HA 0.584 5.054 4.470 0.000 0.000 0.299 79 S C -1.493 173.264 174.600 0.261 0.000 1.192 79 S CA -0.863 57.482 58.200 0.242 0.000 0.847 79 S CB 1.109 64.501 63.200 0.320 0.000 1.224 79 S HN 0.784 nan 8.310 nan 0.000 0.537 80 W N 1.847 123.146 121.300 -0.002 0.000 2.781 80 W HA 0.366 5.012 4.660 -0.023 0.000 0.333 80 W C -1.694 174.749 176.519 -0.128 0.000 1.047 80 W CA -0.276 57.030 57.345 -0.066 0.000 1.236 80 W CB 1.910 31.349 29.460 -0.034 0.000 1.394 80 W HN 0.871 nan 8.180 nan 0.000 0.466 81 D N 4.188 124.191 120.400 -0.661 0.000 2.435 81 D HA -0.024 4.616 4.640 0.000 0.000 0.230 81 D C 0.985 176.974 176.300 -0.519 0.000 1.215 81 D CA 0.413 54.064 54.000 -0.583 0.000 0.947 81 D CB 0.594 40.880 40.800 -0.857 0.000 1.048 81 D HN 0.619 nan 8.370 nan 0.000 0.512 82 E N 2.018 122.161 120.200 -0.095 0.000 2.396 82 E HA -0.124 4.226 4.350 0.000 0.000 0.200 82 E C 1.182 177.808 176.600 0.044 0.000 1.023 82 E CA 0.663 57.149 56.400 0.143 0.000 0.857 82 E CB 0.524 30.330 29.700 0.177 0.000 0.775 82 E HN 0.352 nan 8.360 nan 0.000 0.525 83 V N -1.257 118.618 119.914 -0.065 0.000 2.627 83 V HA 0.078 4.198 4.120 0.000 0.000 0.239 83 V C 2.149 178.222 176.094 -0.035 0.000 1.077 83 V CA 1.244 63.522 62.300 -0.038 0.000 1.103 83 V CB -0.019 31.772 31.823 -0.053 0.000 0.802 83 V HN 0.369 nan 8.190 nan 0.000 0.482 84 G N -0.084 108.676 108.800 -0.066 0.000 2.534 84 G HA2 0.246 4.206 3.960 0.000 0.000 0.217 84 G HA3 0.246 4.206 3.960 0.000 0.000 0.217 84 G C 1.158 176.114 174.900 0.094 0.000 1.128 84 G CA 0.743 45.877 45.100 0.056 0.000 0.784 84 G HN 1.134 nan 8.290 nan 0.000 0.542 85 G N 0.887 109.631 108.800 -0.093 0.000 2.368 85 G HA2 -0.014 3.946 3.960 0.000 0.000 0.290 85 G HA3 -0.014 3.946 3.960 0.000 0.000 0.290 85 G C -0.086 174.594 174.900 -0.367 0.000 1.098 85 G CA 0.371 45.396 45.100 -0.125 0.000 1.073 85 G HN 1.589 nan 8.290 nan 0.000 0.511 86 H N -2.433 115.877 119.070 -1.267 0.000 3.005 86 H HA 0.571 5.132 4.556 0.009 0.000 0.311 86 H C -3.434 171.233 175.328 -1.101 0.000 1.366 86 H CA -1.322 54.043 56.048 -1.138 0.000 1.210 86 H CB 0.680 30.172 29.762 -0.449 0.000 1.894 86 H HN 0.169 nan 8.280 nan 0.000 0.520 87 P HA 0.261 nan 4.420 nan 0.000 0.274 87 P C -0.473 176.756 177.300 -0.118 0.000 1.231 87 P CA -0.449 62.579 63.100 -0.120 0.000 0.790 87 P CB 1.735 33.547 31.700 0.187 0.000 0.951 88 V N 3.193 123.088 119.914 -0.031 0.000 2.577 88 V HA 0.286 4.406 4.120 0.000 0.000 0.303 88 V C -0.131 176.092 176.094 0.215 0.000 1.042 88 V CA -0.704 61.625 62.300 0.048 0.000 0.872 88 V CB 1.738 33.505 31.823 -0.094 0.000 0.998 88 V HN 0.400 nan 8.190 nan 0.000 0.423 89 L N 7.025 128.396 121.223 0.246 0.000 2.313 89 L HA 0.825 5.165 4.340 0.000 0.000 0.283 89 L C -0.925 176.141 176.870 0.327 0.000 1.013 89 L CA -0.055 54.898 54.840 0.189 0.000 0.816 89 L CB 1.194 43.314 42.059 0.101 0.000 1.236 89 L HN 0.798 nan 8.230 nan 0.000 0.419 90 W N 4.376 125.742 121.300 0.109 0.000 3.118 90 W HA 0.575 5.239 4.660 0.008 0.000 0.328 90 W C -1.641 174.941 176.519 0.105 0.000 1.239 90 W CA -0.873 56.563 57.345 0.152 0.000 1.176 90 W CB 1.204 30.771 29.460 0.178 0.000 1.433 90 W HN 0.680 nan 8.180 nan 0.000 0.562 91 N N 1.402 120.286 118.700 0.306 0.000 2.525 91 N HA 0.741 5.481 4.740 0.000 0.000 0.270 91 N C -1.661 174.063 175.510 0.356 0.000 1.321 91 N CA -0.895 52.234 53.050 0.133 0.000 0.797 91 N CB 2.769 41.266 38.487 0.017 0.000 1.529 91 N HN 0.694 nan 8.380 nan 0.000 0.491 92 R N -0.594 120.067 120.500 0.269 0.000 2.629 92 R HA 0.373 4.713 4.340 0.000 0.000 0.266 92 R C -1.861 174.539 176.300 0.167 0.000 1.051 92 R CA -0.449 55.814 56.100 0.272 0.000 0.895 92 R CB 1.666 32.202 30.300 0.393 0.000 1.246 92 R HN 0.915 nan 8.270 nan 0.000 0.459 93 Q N 3.115 122.998 119.800 0.138 0.000 2.435 93 Q HA 0.567 4.907 4.340 0.000 0.000 0.282 93 Q C -2.937 173.117 176.000 0.090 0.000 1.020 93 Q CA -2.109 53.754 55.803 0.100 0.000 0.820 93 Q CB 3.361 32.150 28.738 0.085 0.000 1.436 93 Q HN 0.323 nan 8.270 nan 0.000 0.395 94 P HA 0.098 nan 4.420 nan 0.000 0.275 94 P C 0.255 177.594 177.300 0.065 0.000 1.227 94 P CA -0.315 62.821 63.100 0.061 0.000 0.781 94 P CB 1.313 33.040 31.700 0.045 0.000 0.906 95 L N 2.472 123.737 121.223 0.070 0.000 2.093 95 L HA -0.185 4.155 4.340 0.000 0.000 0.208 95 L C 1.973 178.876 176.870 0.055 0.000 1.085 95 L CA 1.771 56.655 54.840 0.074 0.000 0.755 95 L CB -0.923 41.190 42.059 0.089 0.000 0.904 95 L HN 0.448 nan 8.230 nan 0.000 0.435 96 N N -1.292 117.436 118.700 0.045 0.000 2.626 96 N HA -0.189 4.551 4.740 0.000 0.000 0.193 96 N C 0.866 176.395 175.510 0.032 0.000 1.213 96 N CA 0.627 53.698 53.050 0.035 0.000 0.914 96 N CB -0.368 38.136 38.487 0.028 0.000 0.994 96 N HN 0.239 nan 8.380 nan 0.000 0.447 97 N N -0.280 118.442 118.700 0.037 0.000 2.232 97 N HA 0.165 4.905 4.740 0.000 0.000 0.240 97 N C -0.650 174.882 175.510 0.037 0.000 1.307 97 N CA -0.202 52.868 53.050 0.033 0.000 0.859 97 N CB 0.524 39.030 38.487 0.032 0.000 1.260 97 N HN 0.126 nan 8.380 nan 0.000 0.501 98 L N 0.264 121.512 121.223 0.042 0.000 2.468 98 L HA 0.246 4.586 4.340 0.000 0.000 0.253 98 L C 0.378 177.270 176.870 0.037 0.000 1.237 98 L CA 0.481 55.348 54.840 0.045 0.000 0.823 98 L CB 0.355 42.444 42.059 0.050 0.000 1.124 98 L HN 0.096 nan 8.230 nan 0.000 0.504 99 D N -1.058 119.366 120.400 0.040 0.000 2.602 99 D HA 0.062 4.702 4.640 0.000 0.000 0.236 99 D C 0.095 176.416 176.300 0.035 0.000 1.209 99 D CA -0.532 53.487 54.000 0.033 0.000 0.831 99 D CB 1.364 42.183 40.800 0.032 0.000 1.478 99 D HN 0.564 nan 8.370 nan 0.000 0.438 100 N N 1.116 119.828 118.700 0.021 0.000 2.503 100 N HA -0.164 4.576 4.740 0.000 0.000 0.189 100 N C 0.616 176.139 175.510 0.020 0.000 1.048 100 N CA 1.257 54.315 53.050 0.013 0.000 0.905 100 N CB -0.092 38.392 38.487 -0.006 0.000 0.951 100 N HN 0.237 nan 8.380 nan 0.000 0.446 101 N N -0.628 118.095 118.700 0.039 0.000 2.407 101 N HA 0.109 4.849 4.740 0.000 0.000 0.182 101 N C 1.019 176.608 175.510 0.131 0.000 1.079 101 N CA 0.350 53.446 53.050 0.077 0.000 0.882 101 N CB 0.123 38.645 38.487 0.058 0.000 1.106 101 N HN 0.147 nan 8.380 nan 0.000 0.461 102 S N 2.159 117.914 115.700 0.091 0.000 2.369 102 S HA -0.111 4.359 4.470 0.000 0.000 0.225 102 S C 2.126 176.785 174.600 0.100 0.000 1.043 102 S CA 1.145 59.397 58.200 0.086 0.000 1.074 102 S CB -0.507 62.733 63.200 0.067 0.000 0.962 102 S HN 0.229 nan 8.310 nan 0.000 0.433 103 L N -0.351 120.935 121.223 0.106 0.000 2.012 103 L HA -0.163 4.177 4.340 0.000 0.000 0.210 103 L C 2.449 179.393 176.870 0.124 0.000 1.073 103 L CA 1.905 56.809 54.840 0.107 0.000 0.748 103 L CB -0.649 41.470 42.059 0.099 0.000 0.891 103 L HN 0.375 nan 8.230 nan 0.000 0.431 104 Y N 0.599 120.912 120.300 0.021 0.000 2.242 104 Y HA -0.228 4.323 4.550 0.001 0.000 0.291 104 Y C 2.587 178.492 175.900 0.007 0.000 1.137 104 Y CA 1.982 60.089 58.100 0.010 0.000 1.181 104 Y CB -0.486 37.976 38.460 0.004 0.000 0.989 104 Y HN 0.033 nan 8.280 nan 0.000 0.527 105 T N 0.570 115.221 114.554 0.162 0.000 2.746 105 T HA -0.254 4.096 4.350 0.000 0.000 0.267 105 T C 1.782 176.461 174.700 -0.035 0.000 1.039 105 T CA 1.701 63.834 62.100 0.054 0.000 1.142 105 T CB -0.312 68.621 68.868 0.109 0.000 0.866 105 T HN 0.509 nan 8.240 nan 0.000 0.444 106 Q N 0.147 119.949 119.800 0.004 0.000 2.084 106 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 106 Q C 2.310 178.287 176.000 -0.038 0.000 0.978 106 Q CA 1.207 57.012 55.803 0.003 0.000 0.844 106 Q CB -0.245 28.523 28.738 0.049 0.000 0.898 106 Q HN 0.392 nan 8.270 nan 0.000 0.426 107 L N 1.033 122.212 121.223 -0.072 0.000 2.093 107 L HA -0.138 4.202 4.340 0.000 0.000 0.208 107 L C 2.151 178.909 176.870 -0.186 0.000 1.085 107 L CA 2.132 56.907 54.840 -0.109 0.000 0.755 107 L CB -0.525 41.464 42.059 -0.116 0.000 0.904 107 L HN 0.324 nan 8.230 nan 0.000 0.435 108 E N -0.992 119.034 120.200 -0.289 0.000 2.051 108 E HA -0.238 4.112 4.350 0.000 0.000 0.192 108 E C 2.117 178.611 176.600 -0.177 0.000 0.991 108 E CA 1.426 57.645 56.400 -0.300 0.000 0.799 108 E CB -0.073 29.386 29.700 -0.403 0.000 0.748 108 E HN 0.396 nan 8.360 nan 0.000 0.449 109 M N 0.441 119.965 119.600 -0.127 0.000 2.149 109 M HA -0.142 4.338 4.480 0.000 0.000 0.261 109 M C 2.438 178.680 176.300 -0.098 0.000 1.064 109 M CA 0.883 56.130 55.300 -0.089 0.000 1.102 109 M CB -0.840 31.727 32.600 -0.055 0.000 1.369 109 M HN 0.270 nan 8.290 nan 0.000 0.408 110 L N 0.108 121.274 121.223 -0.094 0.000 2.027 110 L HA -0.098 4.242 4.340 0.000 0.000 0.206 110 L C 2.277 179.047 176.870 -0.166 0.000 1.074 110 L CA 1.490 56.278 54.840 -0.087 0.000 0.745 110 L CB -0.677 41.363 42.059 -0.033 0.000 0.898 110 L HN 0.031 nan 8.230 nan 0.000 0.433 111 V N -0.354 119.439 119.914 -0.203 0.000 2.358 111 V HA -0.291 3.829 4.120 0.000 0.000 0.246 111 V C 2.522 178.412 176.094 -0.338 0.000 1.047 111 V CA 1.969 64.073 62.300 -0.327 0.000 1.035 111 V CB -0.852 30.827 31.823 -0.240 0.000 0.658 111 V HN 0.552 nan 8.190 nan 0.000 0.452 112 Q N 0.280 119.954 119.800 -0.209 0.000 2.170 112 Q HA -0.110 4.230 4.340 0.000 0.000 0.203 112 Q C 2.373 178.284 176.000 -0.148 0.000 0.976 112 Q CA 1.520 57.230 55.803 -0.155 0.000 0.858 112 Q CB -0.458 28.220 28.738 -0.100 0.000 0.907 112 Q HN 0.729 nan 8.270 nan 0.000 0.433 113 G N 0.792 109.500 108.800 -0.153 0.000 2.403 113 G HA2 -0.154 3.806 3.960 0.000 0.000 0.216 113 G HA3 -0.154 3.806 3.960 0.000 0.000 0.216 113 G C 1.474 176.272 174.900 -0.170 0.000 1.154 113 G CA 0.672 45.700 45.100 -0.121 0.000 0.784 113 G HN 0.401 nan 8.290 nan 0.000 0.538 114 A N 0.609 123.251 122.820 -0.297 0.000 2.067 114 A HA 0.096 4.416 4.320 0.000 0.000 0.219 114 A C 2.060 179.426 177.584 -0.363 0.000 1.158 114 A CA 1.558 53.352 52.037 -0.405 0.000 0.661 114 A CB -0.227 18.244 19.000 -0.882 0.000 0.801 114 A HN 0.447 nan 8.150 nan 0.000 0.452 115 E N -0.502 119.498 120.200 -0.333 0.000 2.358 115 E HA -0.061 4.289 4.350 0.000 0.000 0.195 115 E C 1.724 178.319 176.600 -0.007 0.000 1.010 115 E CA 0.374 56.710 56.400 -0.107 0.000 0.856 115 E CB -0.006 29.634 29.700 -0.101 0.000 0.795 115 E HN 0.550 nan 8.360 nan 0.000 0.504 116 R N -0.140 120.342 120.500 -0.029 0.000 2.310 116 R HA 0.131 4.471 4.340 0.000 0.000 0.202 116 R C 1.628 177.934 176.300 0.010 0.000 0.933 116 R CA 0.268 56.380 56.100 0.021 0.000 1.054 116 R CB 0.356 30.693 30.300 0.061 0.000 0.985 116 R HN 0.155 nan 8.270 nan 0.000 0.489 117 L N -0.692 120.522 121.223 -0.014 0.000 2.586 117 L HA 0.144 4.484 4.340 0.000 0.000 0.204 117 L C 0.955 177.870 176.870 0.075 0.000 1.053 117 L CA -0.003 54.825 54.840 -0.020 0.000 0.856 117 L CB 0.162 42.168 42.059 -0.087 0.000 1.192 117 L HN 0.050 nan 8.230 nan 0.000 0.484 118 Q N 2.037 121.943 119.800 0.175 0.000 2.296 118 Q HA 0.133 4.473 4.340 0.000 0.000 0.262 118 Q C -0.430 175.649 176.000 0.132 0.000 0.981 118 Q CA -0.202 55.717 55.803 0.192 0.000 0.905 118 Q CB 0.976 29.903 28.738 0.316 0.000 1.186 118 Q HN 0.219 nan 8.270 nan 0.000 0.399 119 T N 0.990 115.588 114.554 0.073 0.000 2.758 119 T HA 0.548 4.898 4.350 0.000 0.000 0.285 119 T C -0.199 174.516 174.700 0.024 0.000 0.981 119 T CA -0.711 61.420 62.100 0.051 0.000 0.965 119 T CB 1.287 70.181 68.868 0.043 0.000 0.927 119 T HN 0.502 nan 8.240 nan 0.000 0.448 120 S N 2.778 118.488 115.700 0.017 0.000 2.593 120 S HA 0.690 5.160 4.470 0.000 0.000 0.297 120 S C 0.183 174.784 174.600 0.002 0.000 1.112 120 S CA -0.890 57.307 58.200 -0.005 0.000 1.043 120 S CB 1.135 64.322 63.200 -0.020 0.000 1.054 120 S HN 1.099 nan 8.310 nan 0.000 0.516 121 S N 1.966 117.663 115.700 -0.004 0.000 2.562 121 S HA 0.175 4.645 4.470 0.000 0.000 0.281 121 S C 1.473 176.074 174.600 0.002 0.000 1.333 121 S CA -0.634 57.566 58.200 0.001 0.000 1.052 121 S CB 0.025 63.224 63.200 -0.002 0.000 0.884 121 S HN 1.054 nan 8.310 nan 0.000 0.506 122 L N 0.209 121.436 121.223 0.005 0.000 2.265 122 L HA 0.258 4.598 4.340 0.000 0.000 0.215 122 L C -0.047 176.826 176.870 0.004 0.000 1.117 122 L CA 0.878 55.722 54.840 0.006 0.000 0.782 122 L CB -0.487 41.577 42.059 0.008 0.000 0.914 122 L HN 0.472 nan 8.230 nan 0.000 0.441 123 I N 0.392 120.964 120.570 0.003 0.000 2.533 123 I HA 0.269 4.439 4.170 0.000 0.000 0.290 123 I C -0.433 175.685 176.117 0.000 0.000 1.056 123 I CA -0.192 61.110 61.300 0.002 0.000 1.057 123 I CB 1.715 39.717 38.000 0.004 0.000 1.240 123 I HN -0.069 nan 8.210 nan 0.000 0.423 124 S N 7.317 123.017 115.700 -0.001 0.000 2.252 124 S HA 0.607 5.077 4.470 0.000 0.000 0.187 124 S C -2.190 172.412 174.600 0.003 0.000 1.587 124 S CA -0.805 57.393 58.200 -0.002 0.000 1.215 124 S CB 0.093 63.287 63.200 -0.009 0.000 1.085 124 S HN 0.419 nan 8.310 nan 0.000 0.466 125 P HA 0.425 nan 4.420 nan 0.000 0.277 125 P C -2.657 174.652 177.300 0.016 0.000 1.276 125 P CA -1.157 61.948 63.100 0.010 0.000 0.788 125 P CB -0.295 31.410 31.700 0.009 0.000 1.114 126 P HA 0.190 nan 4.420 nan 0.000 0.265 126 P C -0.597 176.725 177.300 0.038 0.000 1.193 126 P CA 0.328 63.446 63.100 0.030 0.000 0.765 126 P CB 0.512 32.226 31.700 0.023 0.000 0.823 127 R N 1.053 121.590 120.500 0.063 0.000 2.750 127 R HA 0.603 4.943 4.340 0.000 0.000 0.281 127 R C -0.145 176.227 176.300 0.119 0.000 0.972 127 R CA -0.812 55.335 56.100 0.077 0.000 0.912 127 R CB 1.820 32.167 30.300 0.078 0.000 1.187 127 R HN 0.504 nan 8.270 nan 0.000 0.464 128 S N 1.463 117.215 115.700 0.086 0.000 2.687 128 S HA 0.776 5.246 4.470 0.000 0.000 0.283 128 S C -0.373 174.320 174.600 0.154 0.000 1.170 128 S CA -0.665 57.562 58.200 0.044 0.000 1.008 128 S CB 0.794 63.977 63.200 -0.028 0.000 1.026 128 S HN 0.544 nan 8.310 nan 0.000 0.541 129 F N -1.866 118.080 119.950 -0.007 0.000 2.779 129 F HA 0.829 5.357 4.527 0.001 0.000 0.316 129 F C -0.567 175.229 175.800 -0.006 0.000 1.164 129 F CA -1.065 56.930 58.000 -0.008 0.000 0.924 129 F CB 0.813 39.808 39.000 -0.009 0.000 1.348 129 F HN 0.550 nan 8.300 nan 0.000 0.467 130 S N 0.000 115.830 115.700 0.216 0.000 2.498 130 S HA 0.000 4.470 4.470 0.000 0.000 0.327 130 S CA 0.000 58.250 58.200 0.084 0.000 1.107 130 S CB 0.000 63.244 63.200 0.073 0.000 0.593 130 S HN 0.000 nan 8.310 nan 0.000 0.517