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 2j80_1_A DATA FIRST_RESID 4 DATA SEQUENCE TEERLHYQVG QRALIQAXQI SAXPELVEAV QKRDLARIKA LIDPXRSFSD DATA SEQUENCE ATYITVGDAS GQRLYHVNPD EIGKSXEGGD SDEALINAKS YVSVRKGSLG DATA SEQUENCE SSLRGKSPIQ DATGKVIGIV SVGYTIEQL 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.724 174.700 0.040 0.000 1.109 4 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 4 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 5 E N 1.566 121.797 120.200 0.052 0.000 2.204 5 E HA 0.598 4.947 4.350 -0.002 0.000 0.276 5 E C -0.013 176.663 176.600 0.126 0.000 0.974 5 E CA -0.866 55.632 56.400 0.163 0.000 0.815 5 E CB 0.954 30.772 29.700 0.196 0.000 1.119 5 E HN 0.666 nan 8.360 nan 0.000 0.393 6 E N 0.379 120.679 120.200 0.166 0.000 2.437 6 E HA 0.124 4.473 4.350 -0.002 0.000 0.263 6 E C 1.803 178.487 176.600 0.139 0.000 1.030 6 E CA 0.855 57.325 56.400 0.115 0.000 0.934 6 E CB 0.795 30.551 29.700 0.094 0.000 0.943 6 E HN 0.722 nan 8.360 nan 0.000 0.444 7 R N 3.848 124.402 120.500 0.090 0.000 2.094 7 R HA -0.221 4.118 4.340 -0.002 0.000 0.239 7 R C 2.295 178.668 176.300 0.122 0.000 1.137 7 R CA 2.097 58.257 56.100 0.100 0.000 0.943 7 R CB -1.418 28.916 30.300 0.057 0.000 0.850 7 R HN 0.595 nan 8.270 nan 0.000 0.433 8 L N -0.300 120.976 121.223 0.089 0.000 2.093 8 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 8 L C 2.540 179.452 176.870 0.070 0.000 1.085 8 L CA 2.504 57.378 54.840 0.056 0.000 0.755 8 L CB -0.587 41.493 42.059 0.035 0.000 0.904 8 L HN 0.711 nan 8.230 nan 0.000 0.435 9 H N -1.932 117.146 119.070 0.013 0.000 2.319 9 H HA -0.304 4.251 4.556 -0.001 0.000 0.297 9 H C 2.135 177.475 175.328 0.019 0.000 1.097 9 H CA 2.328 58.382 56.048 0.010 0.000 1.285 9 H CB -0.158 29.627 29.762 0.039 0.000 1.368 9 H HN 0.523 nan 8.280 nan 0.000 0.495 10 Y N 1.468 121.692 120.300 -0.127 0.000 2.145 10 Y HA -0.220 4.327 4.550 -0.005 0.000 0.286 10 Y C 2.728 178.539 175.900 -0.149 0.000 1.145 10 Y CA 1.686 59.675 58.100 -0.186 0.000 1.148 10 Y CB -0.339 38.063 38.460 -0.096 0.000 0.981 10 Y HN 0.228 nan 8.280 nan 0.000 0.507 11 Q N -0.268 119.443 119.800 -0.148 0.000 2.084 11 Q HA -0.138 4.201 4.340 -0.002 0.000 0.202 11 Q C 2.510 178.323 176.000 -0.312 0.000 0.978 11 Q CA 1.805 57.465 55.803 -0.238 0.000 0.844 11 Q CB -0.794 27.908 28.738 -0.060 0.000 0.898 11 Q HN 0.481 nan 8.270 nan 0.000 0.426 12 V N 0.384 120.123 119.914 -0.292 0.000 2.358 12 V HA -0.164 3.955 4.120 -0.002 0.000 0.246 12 V C 2.367 178.196 176.094 -0.441 0.000 1.047 12 V CA 1.833 63.864 62.300 -0.449 0.000 1.035 12 V CB -1.271 30.263 31.823 -0.481 0.000 0.658 12 V HN 0.429 nan 8.190 nan 0.000 0.452 13 G N -0.943 107.647 108.800 -0.350 0.000 2.469 13 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.219 13 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.219 13 G C 1.533 176.254 174.900 -0.299 0.000 1.150 13 G CA 0.731 45.655 45.100 -0.293 0.000 0.763 13 G HN 0.419 nan 8.290 nan 0.000 0.561 14 Q N 0.394 119.935 119.800 -0.433 0.000 2.050 14 Q HA -0.110 4.229 4.340 -0.002 0.000 0.202 14 Q C 2.797 178.658 176.000 -0.230 0.000 0.980 14 Q CA 1.752 57.324 55.803 -0.385 0.000 0.840 14 Q CB -0.317 28.092 28.738 -0.548 0.000 0.898 14 Q HN 0.791 nan 8.270 nan 0.000 0.424 15 R N -0.441 119.925 120.500 -0.224 0.000 2.153 15 R HA 0.140 4.479 4.340 -0.002 0.000 0.218 15 R C 2.080 178.353 176.300 -0.046 0.000 1.072 15 R CA 1.063 57.090 56.100 -0.121 0.000 0.990 15 R CB -0.416 29.825 30.300 -0.098 0.000 0.889 15 R HN 0.070 nan 8.270 nan 0.000 0.452 16 A N 1.940 124.728 122.820 -0.053 0.000 1.902 16 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 16 A C 2.141 179.713 177.584 -0.020 0.000 1.181 16 A CA 1.218 53.292 52.037 0.062 0.000 0.623 16 A CB -0.467 18.584 19.000 0.085 0.000 0.818 16 A HN 0.337 nan 8.150 nan 0.000 0.443 17 L N 0.020 121.200 121.223 -0.070 0.000 2.027 17 L HA -0.075 4.264 4.340 -0.002 0.000 0.206 17 L C 2.244 179.076 176.870 -0.063 0.000 1.074 17 L CA 1.761 56.554 54.840 -0.078 0.000 0.745 17 L CB -0.466 41.540 42.059 -0.088 0.000 0.898 17 L HN 0.431 nan 8.230 nan 0.000 0.433 18 I N -0.802 119.731 120.570 -0.062 0.000 2.226 18 I HA -0.340 3.829 4.170 -0.002 0.000 0.245 18 I C 2.529 178.627 176.117 -0.032 0.000 1.100 18 I CA 1.357 62.630 61.300 -0.045 0.000 1.374 18 I CB -0.384 37.588 38.000 -0.047 0.000 1.057 18 I HN 0.420 nan 8.210 nan 0.000 0.413 19 Q N 0.823 120.608 119.800 -0.024 0.000 2.050 19 Q HA -0.082 4.257 4.340 -0.002 0.000 0.202 19 Q C 1.412 177.393 176.000 -0.031 0.000 0.980 19 Q CA 1.187 56.980 55.803 -0.017 0.000 0.840 19 Q CB -0.235 28.501 28.738 -0.003 0.000 0.898 19 Q HN 0.575 nan 8.270 nan 0.000 0.424 23 I N 2.105 122.660 120.570 -0.025 0.000 2.226 23 I HA -0.239 3.930 4.170 -0.002 0.000 0.245 23 I C 2.394 178.491 176.117 -0.033 0.000 1.100 23 I CA 1.940 63.221 61.300 -0.032 0.000 1.374 23 I CB -0.294 37.680 38.000 -0.044 0.000 1.057 23 I HN 0.259 nan 8.210 nan 0.000 0.413 24 S N 0.907 116.589 115.700 -0.031 0.000 2.442 24 S HA 0.034 4.503 4.470 -0.002 0.000 0.236 24 S C 1.133 175.722 174.600 -0.019 0.000 1.007 24 S CA 0.393 58.578 58.200 -0.026 0.000 0.965 24 S CB -0.454 62.731 63.200 -0.026 0.000 0.773 24 S HN 0.339 nan 8.310 nan 0.000 0.504 28 E N 0.625 120.818 120.200 -0.011 0.000 2.085 28 E HA -0.113 4.236 4.350 -0.002 0.000 0.194 28 E C 1.800 178.389 176.600 -0.018 0.000 0.994 28 E CA 1.266 57.659 56.400 -0.013 0.000 0.801 28 E CB -0.383 29.308 29.700 -0.014 0.000 0.743 28 E HN 0.249 nan 8.360 nan 0.000 0.453 29 L N 0.144 121.353 121.223 -0.024 0.000 2.072 29 L HA -0.082 4.257 4.340 -0.002 0.000 0.205 29 L C 2.041 178.900 176.870 -0.018 0.000 1.079 29 L CA 1.155 55.977 54.840 -0.030 0.000 0.752 29 L CB -0.287 41.747 42.059 -0.041 0.000 0.906 29 L HN 0.009 nan 8.230 nan 0.000 0.436 30 V N 0.009 119.915 119.914 -0.013 0.000 2.282 30 V HA -0.355 3.764 4.120 -0.002 0.000 0.249 30 V C 2.618 178.709 176.094 -0.004 0.000 1.057 30 V CA 2.270 64.566 62.300 -0.007 0.000 1.032 30 V CB -0.742 31.078 31.823 -0.005 0.000 0.645 30 V HN 0.598 nan 8.190 nan 0.000 0.447 31 E N -0.116 120.082 120.200 -0.005 0.000 2.072 31 E HA -0.192 4.157 4.350 -0.002 0.000 0.191 31 E C 2.271 178.870 176.600 -0.001 0.000 0.985 31 E CA 1.208 57.606 56.400 -0.002 0.000 0.801 31 E CB -0.191 29.508 29.700 -0.002 0.000 0.750 31 E HN 0.571 nan 8.360 nan 0.000 0.452 32 A N 0.476 123.293 122.820 -0.005 0.000 1.933 32 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 32 A C 2.356 179.942 177.584 0.003 0.000 1.175 32 A CA 1.281 53.316 52.037 -0.002 0.000 0.628 32 A CB -0.517 18.478 19.000 -0.009 0.000 0.814 32 A HN 0.212 nan 8.150 nan 0.000 0.444 33 V N -0.205 119.710 119.914 0.002 0.000 2.307 33 V HA -0.306 3.813 4.120 -0.002 0.000 0.245 33 V C 2.609 178.708 176.094 0.009 0.000 1.045 33 V CA 2.167 64.472 62.300 0.008 0.000 1.024 33 V CB -0.946 30.881 31.823 0.006 0.000 0.651 33 V HN 0.628 nan 8.190 nan 0.000 0.449 34 Q N -0.008 119.795 119.800 0.006 0.000 2.112 34 Q HA -0.253 4.086 4.340 -0.002 0.000 0.206 34 Q C 2.095 178.100 176.000 0.007 0.000 0.987 34 Q CA 1.712 57.518 55.803 0.006 0.000 0.858 34 Q CB -0.196 28.545 28.738 0.005 0.000 0.905 34 Q HN 0.596 nan 8.270 nan 0.000 0.420 35 K N 0.074 120.478 120.400 0.007 0.000 2.487 35 K HA 0.084 4.403 4.320 -0.002 0.000 0.192 35 K C -0.121 176.484 176.600 0.010 0.000 1.027 35 K CA -0.057 56.235 56.287 0.007 0.000 1.054 35 K CB 0.264 32.768 32.500 0.006 0.000 0.824 35 K HN 0.105 nan 8.250 nan 0.000 0.510 36 R N 1.823 122.331 120.500 0.012 0.000 3.405 36 R HA -0.157 4.182 4.340 -0.002 0.000 0.258 36 R C -0.629 175.681 176.300 0.018 0.000 1.030 36 R CA 0.562 56.672 56.100 0.016 0.000 0.691 36 R CB -1.652 28.657 30.300 0.015 0.000 1.093 36 R HN 0.240 nan 8.270 nan 0.000 0.448 37 D N 0.880 121.290 120.400 0.017 0.000 2.468 37 D HA 0.126 4.765 4.640 -0.002 0.000 0.218 37 D C 1.265 177.581 176.300 0.027 0.000 1.155 37 D CA -0.240 53.771 54.000 0.018 0.000 0.924 37 D CB 0.501 41.308 40.800 0.012 0.000 1.029 37 D HN 0.242 nan 8.370 nan 0.000 0.515 38 L N 2.623 123.866 121.223 0.034 0.000 2.046 38 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 38 L C 2.439 179.347 176.870 0.064 0.000 1.077 38 L CA 1.108 55.981 54.840 0.056 0.000 0.747 38 L CB -0.483 41.607 42.059 0.052 0.000 0.896 38 L HN 0.369 nan 8.230 nan 0.000 0.432 39 A N 0.187 123.033 122.820 0.043 0.000 1.902 39 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 39 A C 2.604 180.207 177.584 0.032 0.000 1.181 39 A CA 2.028 54.089 52.037 0.040 0.000 0.623 39 A CB -0.628 18.387 19.000 0.025 0.000 0.818 39 A HN 0.286 nan 8.150 nan 0.000 0.443 40 R N -0.096 120.417 120.500 0.020 0.000 2.075 40 R HA -0.003 4.336 4.340 -0.002 0.000 0.232 40 R C 2.024 178.318 176.300 -0.010 0.000 1.126 40 R CA 1.456 57.559 56.100 0.005 0.000 0.963 40 R CB -1.251 29.050 30.300 0.002 0.000 0.858 40 R HN 0.686 nan 8.270 nan 0.000 0.435 41 I N 0.989 121.559 120.570 -0.001 0.000 2.163 41 I HA -0.270 3.899 4.170 -0.002 0.000 0.243 41 I C 2.864 178.931 176.117 -0.084 0.000 1.085 41 I CA 2.303 63.581 61.300 -0.037 0.000 1.347 41 I CB -0.517 37.489 38.000 0.011 0.000 1.044 41 I HN 0.339 nan 8.210 nan 0.000 0.408 42 K N 1.472 121.903 120.400 0.052 0.000 2.032 42 K HA -0.206 4.113 4.320 -0.002 0.000 0.209 42 K C 2.216 178.817 176.600 0.001 0.000 1.048 42 K CA 1.625 57.987 56.287 0.125 0.000 0.927 42 K CB -0.177 32.449 32.500 0.210 0.000 0.712 42 K HN 0.295 nan 8.250 nan 0.000 0.441 43 A N 0.985 123.802 122.820 -0.005 0.000 2.024 43 A HA -0.119 4.200 4.320 -0.002 0.000 0.220 43 A C 2.035 179.582 177.584 -0.060 0.000 1.164 43 A CA 1.346 53.369 52.037 -0.023 0.000 0.643 43 A CB -0.419 18.576 19.000 -0.010 0.000 0.806 43 A HN 0.343 nan 8.150 nan 0.000 0.451 44 L N -0.829 120.338 121.223 -0.093 0.000 2.168 44 L HA -0.000 4.339 4.340 -0.002 0.000 0.203 44 L C 2.199 178.963 176.870 -0.177 0.000 1.078 44 L CA 0.356 55.132 54.840 -0.108 0.000 0.780 44 L CB -0.259 41.741 42.059 -0.098 0.000 0.939 44 L HN 0.250 nan 8.230 nan 0.000 0.451 45 I N -0.334 120.052 120.570 -0.307 0.000 2.406 45 I HA -0.164 4.005 4.170 -0.002 0.000 0.249 45 I C 1.991 177.914 176.117 -0.322 0.000 1.122 45 I CA 1.000 62.032 61.300 -0.447 0.000 1.431 45 I CB -1.049 36.372 38.000 -0.964 0.000 1.087 45 I HN 0.212 nan 8.210 nan 0.000 0.424 46 D N 1.322 121.600 120.400 -0.203 0.000 2.127 46 D HA -0.102 4.537 4.640 -0.002 0.000 0.190 46 D C -1.267 174.897 176.300 -0.227 0.000 1.000 46 D CA 1.174 55.120 54.000 -0.091 0.000 0.839 46 D CB -1.727 39.062 40.800 -0.019 0.000 0.955 46 D HN 0.269 nan 8.370 nan 0.000 0.446 50 S N 0.541 116.048 115.700 -0.322 0.000 2.419 50 S HA -0.060 4.409 4.470 -0.002 0.000 0.233 50 S C 1.090 175.610 174.600 -0.132 0.000 1.016 50 S CA 1.024 59.044 58.200 -0.300 0.000 0.974 50 S CB -0.203 62.739 63.200 -0.430 0.000 0.786 50 S HN 0.218 nan 8.310 nan 0.000 0.492 51 F N 1.926 121.862 119.950 -0.023 0.000 2.660 51 F HA 0.553 5.080 4.527 -0.000 0.000 0.302 51 F C 1.026 176.815 175.800 -0.019 0.000 1.103 51 F CA -1.170 56.819 58.000 -0.019 0.000 1.340 51 F CB -0.578 38.410 39.000 -0.021 0.000 1.048 51 F HN 0.215 nan 8.300 nan 0.000 0.551 52 S N 0.110 115.870 115.700 0.100 0.000 2.570 52 S HA 0.359 4.828 4.470 -0.002 0.000 0.286 52 S C 0.373 174.981 174.600 0.012 0.000 1.099 52 S CA -0.671 57.558 58.200 0.049 0.000 0.913 52 S CB 1.180 64.375 63.200 -0.009 0.000 1.085 52 S HN 0.235 nan 8.310 nan 0.000 0.480 53 D N 1.949 122.377 120.400 0.046 0.000 2.340 53 D HA 0.215 4.854 4.640 -0.002 0.000 0.220 53 D C 0.795 177.021 176.300 -0.124 0.000 1.039 53 D CA -0.080 53.947 54.000 0.045 0.000 0.866 53 D CB -0.459 40.428 40.800 0.144 0.000 0.913 53 D HN 0.560 nan 8.370 nan 0.000 0.523 54 A N 0.345 122.924 122.820 -0.402 0.000 2.520 54 A HA 0.215 4.534 4.320 -0.002 0.000 0.235 54 A C 1.470 178.681 177.584 -0.622 0.000 1.065 54 A CA 0.254 51.662 52.037 -1.049 0.000 0.764 54 A CB 0.212 18.744 19.000 -0.781 0.000 1.002 54 A HN 0.170 nan 8.150 nan 0.000 0.502 55 T N 0.559 114.709 114.554 -0.674 0.000 2.812 55 T HA 0.124 4.473 4.350 -0.002 0.000 0.264 55 T C 0.209 174.814 174.700 -0.159 0.000 1.042 55 T CA 2.196 64.128 62.100 -0.281 0.000 1.140 55 T CB -0.405 68.387 68.868 -0.128 0.000 0.870 55 T HN 0.819 nan 8.240 nan 0.000 0.445 56 Y N -1.049 119.110 120.300 -0.234 0.000 2.597 56 Y HA 0.728 5.278 4.550 -0.000 0.000 0.340 56 Y C -1.766 174.042 175.900 -0.153 0.000 1.097 56 Y CA -2.455 55.534 58.100 -0.184 0.000 1.037 56 Y CB 0.985 39.320 38.460 -0.209 0.000 1.305 56 Y HN -0.115 nan 8.280 nan 0.000 0.463 57 I N 2.314 122.975 120.570 0.151 0.000 2.499 57 I HA 0.437 4.606 4.170 -0.002 0.000 0.288 57 I C -0.957 175.320 176.117 0.267 0.000 1.048 57 I CA -0.727 60.663 61.300 0.151 0.000 1.062 57 I CB 2.518 40.526 38.000 0.014 0.000 1.238 57 I HN 0.742 nan 8.210 nan 0.000 0.426 58 T N 5.321 120.026 114.554 0.252 0.000 2.823 58 T HA 0.551 4.900 4.350 -0.002 0.000 0.279 58 T C -0.318 174.486 174.700 0.174 0.000 0.998 58 T CA -0.487 61.743 62.100 0.216 0.000 0.994 58 T CB 2.133 71.090 68.868 0.148 0.000 0.960 58 T HN 0.179 nan 8.240 nan 0.000 0.448 59 V N 2.397 122.430 119.914 0.198 0.000 2.448 59 V HA 0.793 4.912 4.120 -0.002 0.000 0.295 59 V C 0.580 176.741 176.094 0.111 0.000 1.025 59 V CA -0.669 61.699 62.300 0.114 0.000 0.859 59 V CB 1.713 33.581 31.823 0.074 0.000 0.988 59 V HN 1.037 nan 8.190 nan 0.000 0.431 60 G N 2.500 111.345 108.800 0.075 0.000 2.473 60 G HA2 0.632 4.591 3.960 -0.002 0.000 0.321 60 G HA3 0.632 4.591 3.960 -0.002 0.000 0.321 60 G C -0.869 174.058 174.900 0.045 0.000 1.200 60 G CA -0.549 44.588 45.100 0.061 0.000 0.963 60 G HN 0.742 nan 8.290 nan 0.000 0.483 61 D N -0.157 120.266 120.400 0.039 0.000 2.398 61 D HA 0.372 5.011 4.640 -0.002 0.000 0.264 61 D C 1.648 177.965 176.300 0.028 0.000 1.263 61 D CA 0.127 54.145 54.000 0.030 0.000 1.037 61 D CB 0.485 41.300 40.800 0.025 0.000 1.101 61 D HN 0.430 nan 8.370 nan 0.000 0.551 62 A N -0.650 122.185 122.820 0.024 0.000 2.070 62 A HA -0.093 4.226 4.320 -0.002 0.000 0.220 62 A C 1.917 179.517 177.584 0.025 0.000 1.159 62 A CA 2.029 54.080 52.037 0.024 0.000 0.656 62 A CB -0.912 18.100 19.000 0.020 0.000 0.800 62 A HN 0.598 nan 8.150 nan 0.000 0.453 63 S N -2.464 113.250 115.700 0.023 0.000 2.540 63 S HA 0.413 4.882 4.470 -0.002 0.000 0.218 63 S C 1.250 175.865 174.600 0.024 0.000 0.977 63 S CA 1.000 59.213 58.200 0.021 0.000 0.918 63 S CB -0.144 63.065 63.200 0.016 0.000 0.806 63 S HN 1.889 nan 8.310 nan 0.000 0.496 64 G N 1.063 109.881 108.800 0.029 0.000 2.136 64 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.242 64 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.242 64 G C -0.198 174.717 174.900 0.025 0.000 0.989 64 G CA 0.268 45.388 45.100 0.033 0.000 0.682 64 G HN 0.745 nan 8.290 nan 0.000 0.522 65 Q N 0.312 120.124 119.800 0.021 0.000 2.314 65 Q HA 0.409 4.748 4.340 -0.002 0.000 0.258 65 Q C 0.663 176.679 176.000 0.025 0.000 0.954 65 Q CA -0.593 55.218 55.803 0.014 0.000 0.890 65 Q CB 0.408 29.152 28.738 0.010 0.000 1.210 65 Q HN 0.490 nan 8.270 nan 0.000 0.410 66 R N 4.151 124.663 120.500 0.020 0.000 2.401 66 R HA 0.082 4.421 4.340 -0.002 0.000 0.299 66 R C 0.584 176.916 176.300 0.052 0.000 1.064 66 R CA 0.023 56.151 56.100 0.046 0.000 1.000 66 R CB 0.505 30.825 30.300 0.034 0.000 0.973 66 R HN 0.710 nan 8.270 nan 0.000 0.438 67 L N 2.466 123.741 121.223 0.087 0.000 2.463 67 L HA 0.172 4.511 4.340 -0.002 0.000 0.219 67 L C 0.027 177.001 176.870 0.172 0.000 1.088 67 L CA 0.315 55.215 54.840 0.100 0.000 0.849 67 L CB 0.210 42.322 42.059 0.088 0.000 1.012 67 L HN 0.559 nan 8.230 nan 0.000 0.468 68 Y N -0.312 120.011 120.300 0.039 0.000 2.482 68 Y HA 0.493 5.042 4.550 -0.001 0.000 0.334 68 Y C -1.158 174.796 175.900 0.091 0.000 1.091 68 Y CA -1.004 57.123 58.100 0.045 0.000 1.027 68 Y CB 1.190 39.660 38.460 0.017 0.000 1.306 68 Y HN -0.120 nan 8.280 nan 0.000 0.446 69 H N 4.340 123.069 119.070 -0.570 0.000 3.037 69 H HA 0.309 4.865 4.556 -0.001 0.000 0.355 69 H C 0.316 175.288 175.328 -0.593 0.000 1.263 69 H CA 0.093 55.912 56.048 -0.382 0.000 1.129 69 H CB 2.393 32.026 29.762 -0.216 0.000 1.861 69 H HN 0.709 nan 8.280 nan 0.000 0.546 70 V N 1.099 120.669 119.914 -0.573 0.000 2.568 70 V HA -0.054 4.066 4.120 -0.002 0.000 0.253 70 V C 0.259 176.293 176.094 -0.100 0.000 1.072 70 V CA 1.456 63.580 62.300 -0.293 0.000 1.084 70 V CB -0.647 31.059 31.823 -0.194 0.000 0.676 70 V HN 0.484 nan 8.190 nan 0.000 0.469 71 N N 2.078 120.882 118.700 0.174 0.000 2.457 71 N HA 0.373 5.112 4.740 -0.002 0.000 0.250 71 N C -2.049 173.454 175.510 -0.011 0.000 0.982 71 N CA -1.382 51.716 53.050 0.080 0.000 0.941 71 N CB 1.773 40.309 38.487 0.083 0.000 1.120 71 N HN 0.202 nan 8.380 nan 0.000 0.505 72 P HA -0.165 nan 4.420 nan 0.000 0.219 72 P C 0.170 177.422 177.300 -0.080 0.000 1.146 72 P CA 1.185 64.233 63.100 -0.088 0.000 0.808 72 P CB 0.340 31.996 31.700 -0.074 0.000 0.779 73 D N -0.002 120.352 120.400 -0.077 0.000 2.311 73 D HA -0.134 4.505 4.640 -0.002 0.000 0.212 73 D C 1.621 177.846 176.300 -0.125 0.000 0.972 73 D CA 0.904 54.853 54.000 -0.085 0.000 0.887 73 D CB -0.290 40.466 40.800 -0.073 0.000 0.915 73 D HN 0.303 nan 8.370 nan 0.000 0.497 74 E N -0.103 119.983 120.200 -0.190 0.000 2.474 74 E HA 0.100 4.449 4.350 -0.002 0.000 0.194 74 E C 0.864 177.346 176.600 -0.196 0.000 1.041 74 E CA -0.185 56.037 56.400 -0.298 0.000 0.874 74 E CB 0.747 30.006 29.700 -0.736 0.000 0.914 74 E HN 0.374 nan 8.360 nan 0.000 0.498 75 I N 0.892 121.392 120.570 -0.116 0.000 2.556 75 I HA 0.035 4.204 4.170 -0.002 0.000 0.284 75 I C 1.441 177.529 176.117 -0.049 0.000 1.114 75 I CA 0.842 62.107 61.300 -0.059 0.000 1.418 75 I CB 0.652 38.627 38.000 -0.042 0.000 1.394 75 I HN 0.205 nan 8.210 nan 0.000 0.552 76 G N 4.641 113.424 108.800 -0.029 0.000 2.195 76 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.246 76 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.246 76 G C 0.214 175.095 174.900 -0.033 0.000 0.984 76 G CA -0.308 44.778 45.100 -0.024 0.000 0.633 76 G HN 0.565 nan 8.290 nan 0.000 0.525 77 K N 0.740 121.109 120.400 -0.052 0.000 2.139 77 K HA 0.693 5.013 4.320 -0.002 0.000 0.243 77 K C 0.565 177.137 176.600 -0.047 0.000 0.983 77 K CA -0.410 55.842 56.287 -0.057 0.000 0.890 77 K CB 1.365 33.813 32.500 -0.087 0.000 1.090 77 K HN 0.121 nan 8.250 nan 0.000 0.445 81 G N 0.549 109.364 108.800 0.025 0.000 3.006 81 G HA2 0.016 3.975 3.960 -0.002 0.000 0.195 81 G HA3 0.016 3.975 3.960 -0.002 0.000 0.195 81 G C 0.856 175.785 174.900 0.048 0.000 1.034 81 G CA 0.201 45.327 45.100 0.044 0.000 0.807 81 G HN 1.474 nan 8.290 nan 0.000 0.469 82 G N 0.846 109.673 108.800 0.046 0.000 2.143 82 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.248 82 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.248 82 G C 0.359 175.292 174.900 0.056 0.000 0.991 82 G CA 1.181 46.307 45.100 0.043 0.000 0.689 82 G HN 1.781 nan 8.290 nan 0.000 0.522 83 D N -0.904 119.548 120.400 0.087 0.000 2.670 83 D HA 0.420 5.059 4.640 -0.002 0.000 0.255 83 D C 1.137 177.562 176.300 0.208 0.000 1.286 83 D CA 0.330 54.405 54.000 0.125 0.000 0.830 83 D CB 0.011 40.904 40.800 0.155 0.000 1.065 83 D HN 0.115 nan 8.370 nan 0.000 0.486 84 S N -0.072 115.722 115.700 0.158 0.000 2.511 84 S HA 0.000 4.469 4.470 -0.002 0.000 0.214 84 S C 1.227 175.926 174.600 0.166 0.000 0.997 84 S CA -0.239 58.072 58.200 0.184 0.000 0.908 84 S CB 0.436 63.706 63.200 0.115 0.000 0.803 84 S HN 0.162 nan 8.310 nan 0.000 0.504 85 D N 2.192 122.654 120.400 0.104 0.000 2.149 85 D HA -0.097 4.542 4.640 -0.002 0.000 0.198 85 D C 1.809 178.152 176.300 0.072 0.000 0.990 85 D CA 0.958 54.998 54.000 0.067 0.000 0.839 85 D CB -0.039 40.778 40.800 0.028 0.000 0.948 85 D HN 0.314 nan 8.370 nan 0.000 0.460 86 E N 0.473 120.706 120.200 0.055 0.000 2.150 86 E HA -0.083 4.266 4.350 -0.002 0.000 0.193 86 E C 1.991 178.710 176.600 0.199 0.000 0.985 86 E CA 0.603 57.010 56.400 0.013 0.000 0.814 86 E CB -0.024 29.495 29.700 -0.303 0.000 0.752 86 E HN 0.221 nan 8.360 nan 0.000 0.466 87 A N 0.983 124.022 122.820 0.364 0.000 1.855 87 A HA -0.042 4.277 4.320 -0.002 0.000 0.213 87 A C 2.344 180.005 177.584 0.128 0.000 1.195 87 A CA 0.651 52.840 52.037 0.254 0.000 0.610 87 A CB -0.656 18.443 19.000 0.165 0.000 0.837 87 A HN 0.143 nan 8.150 nan 0.000 0.444 88 L N -0.359 120.930 121.223 0.110 0.000 2.083 88 L HA -0.151 4.188 4.340 -0.002 0.000 0.209 88 L C 2.162 179.064 176.870 0.054 0.000 1.083 88 L CA 0.827 55.708 54.840 0.069 0.000 0.752 88 L CB -0.296 41.800 42.059 0.061 0.000 0.899 88 L HN 0.352 nan 8.230 nan 0.000 0.433 89 I N -1.131 119.472 120.570 0.055 0.000 2.947 89 I HA -0.030 4.139 4.170 -0.002 0.000 0.263 89 I C 1.490 177.630 176.117 0.038 0.000 1.130 89 I CA 0.873 62.196 61.300 0.039 0.000 1.448 89 I CB -0.921 37.096 38.000 0.029 0.000 1.222 89 I HN 0.221 nan 8.210 nan 0.000 0.453 90 N N 1.351 120.078 118.700 0.045 0.000 2.336 90 N HA 0.184 4.923 4.740 -0.002 0.000 0.189 90 N C 1.060 176.603 175.510 0.055 0.000 1.113 90 N CA 0.760 53.834 53.050 0.040 0.000 0.858 90 N CB 0.468 38.970 38.487 0.026 0.000 0.970 90 N HN 0.286 nan 8.380 nan 0.000 0.471 91 A N 0.060 122.922 122.820 0.070 0.000 2.860 91 A HA -0.223 4.096 4.320 -0.002 0.000 0.267 91 A C 0.062 177.699 177.584 0.089 0.000 1.421 91 A CA 0.972 53.051 52.037 0.069 0.000 0.831 91 A CB -1.748 17.279 19.000 0.045 0.000 1.041 91 A HN 0.080 nan 8.150 nan 0.000 0.623 92 K N 0.408 120.893 120.400 0.143 0.000 2.118 92 K HA 0.656 4.975 4.320 -0.002 0.000 0.264 92 K C 0.156 176.907 176.600 0.251 0.000 1.000 92 K CA -0.158 56.245 56.287 0.194 0.000 0.929 92 K CB 1.121 33.749 32.500 0.213 0.000 1.021 92 K HN 0.339 nan 8.250 nan 0.000 0.463 93 S N 1.158 116.970 115.700 0.185 0.000 2.501 93 S HA 0.719 5.188 4.470 -0.002 0.000 0.301 93 S C -1.048 173.631 174.600 0.132 0.000 1.096 93 S CA -0.776 57.440 58.200 0.026 0.000 1.063 93 S CB 0.562 63.752 63.200 -0.016 0.000 1.042 93 S HN 0.563 nan 8.310 nan 0.000 0.494 94 Y N -1.500 118.808 120.300 0.014 0.000 2.702 94 Y HA 0.674 5.223 4.550 -0.002 0.000 0.336 94 Y C -1.511 174.397 175.900 0.013 0.000 1.203 94 Y CA -1.461 56.647 58.100 0.013 0.000 1.072 94 Y CB 0.198 38.670 38.460 0.020 0.000 1.327 94 Y HN 0.303 nan 8.280 nan 0.000 0.456 95 V N 1.779 121.798 119.914 0.175 0.000 2.532 95 V HA 0.756 4.875 4.120 -0.002 0.000 0.295 95 V C -0.218 176.015 176.094 0.232 0.000 1.041 95 V CA -0.218 62.152 62.300 0.117 0.000 0.926 95 V CB 1.353 33.192 31.823 0.026 0.000 0.992 95 V HN 0.846 nan 8.190 nan 0.000 0.457 96 S N 2.620 118.442 115.700 0.204 0.000 2.588 96 S HA 0.806 5.275 4.470 -0.002 0.000 0.275 96 S C -1.453 173.251 174.600 0.172 0.000 1.130 96 S CA -0.467 57.863 58.200 0.218 0.000 0.855 96 S CB 2.030 65.407 63.200 0.295 0.000 1.116 96 S HN 0.452 nan 8.310 nan 0.000 0.472 97 V N 4.612 124.617 119.914 0.152 0.000 2.483 97 V HA 0.778 4.897 4.120 -0.002 0.000 0.297 97 V C -0.457 175.703 176.094 0.110 0.000 1.027 97 V CA -0.697 61.684 62.300 0.135 0.000 0.855 97 V CB 1.601 33.496 31.823 0.121 0.000 0.995 97 V HN 0.827 nan 8.190 nan 0.000 0.424 98 R N 1.480 122.046 120.500 0.112 0.000 2.733 98 R HA 0.439 4.778 4.340 -0.002 0.000 0.272 98 R C -1.122 175.228 176.300 0.085 0.000 1.029 98 R CA -0.993 55.160 56.100 0.089 0.000 0.888 98 R CB 2.016 32.370 30.300 0.089 0.000 1.251 98 R HN 0.403 nan 8.270 nan 0.000 0.464 99 K N 0.416 120.852 120.400 0.060 0.000 2.267 99 K HA 0.519 4.838 4.320 -0.002 0.000 0.282 99 K C 0.047 176.668 176.600 0.034 0.000 1.078 99 K CA 0.139 56.455 56.287 0.048 0.000 0.903 99 K CB 0.485 33.005 32.500 0.034 0.000 1.111 99 K HN 0.725 nan 8.250 nan 0.000 0.475 100 G N 0.844 109.659 108.800 0.025 0.000 2.583 100 G HA2 0.182 4.141 3.960 -0.002 0.000 0.280 100 G HA3 0.182 4.141 3.960 -0.002 0.000 0.280 100 G C 1.202 176.082 174.900 -0.032 0.000 1.376 100 G CA 0.105 45.193 45.100 -0.019 0.000 1.043 100 G HN 0.806 nan 8.290 nan 0.000 0.538 101 S N -1.116 114.549 115.700 -0.058 0.000 2.419 101 S HA -0.038 4.431 4.470 -0.002 0.000 0.233 101 S C 1.970 176.553 174.600 -0.029 0.000 1.016 101 S CA 0.871 59.038 58.200 -0.055 0.000 0.974 101 S CB -0.296 62.840 63.200 -0.106 0.000 0.786 101 S HN 0.331 nan 8.310 nan 0.000 0.492 102 L N 1.293 122.498 121.223 -0.029 0.000 2.591 102 L HA 0.382 4.721 4.340 -0.002 0.000 0.228 102 L C 1.376 178.265 176.870 0.032 0.000 1.133 102 L CA 0.179 55.021 54.840 0.004 0.000 0.880 102 L CB -0.860 41.195 42.059 -0.006 0.000 1.033 102 L HN 0.666 nan 8.230 nan 0.000 0.450 103 G N -0.810 108.006 108.800 0.027 0.000 2.498 103 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.651 103 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.651 103 G C -0.505 174.435 174.900 0.066 0.000 1.284 103 G CA -0.742 44.383 45.100 0.043 0.000 0.950 103 G HN -0.037 nan 8.290 nan 0.000 0.511 104 S N 0.143 115.883 115.700 0.067 0.000 2.549 104 S HA 0.559 5.028 4.470 -0.002 0.000 0.286 104 S C 0.683 175.355 174.600 0.121 0.000 1.314 104 S CA 0.787 59.036 58.200 0.082 0.000 1.062 104 S CB 0.686 63.924 63.200 0.063 0.000 0.865 104 S HN 1.957 nan 8.310 nan 0.000 0.498 105 S N 2.191 117.981 115.700 0.150 0.000 2.570 105 S HA 0.636 5.105 4.470 -0.002 0.000 0.270 105 S C -1.321 173.387 174.600 0.181 0.000 1.149 105 S CA -1.024 57.293 58.200 0.196 0.000 0.837 105 S CB 1.076 64.472 63.200 0.327 0.000 1.124 105 S HN 0.446 nan 8.310 nan 0.000 0.465 106 L N 2.676 124.005 121.223 0.177 0.000 2.264 106 L HA 0.720 5.059 4.340 -0.002 0.000 0.289 106 L C -0.202 176.761 176.870 0.155 0.000 1.044 106 L CA -0.175 54.763 54.840 0.162 0.000 0.807 106 L CB 0.640 42.789 42.059 0.149 0.000 1.192 106 L HN 0.894 nan 8.230 nan 0.000 0.425 107 R N 3.779 124.361 120.500 0.136 0.000 2.686 107 R HA 0.788 5.127 4.340 -0.002 0.000 0.283 107 R C -0.695 175.630 176.300 0.041 0.000 0.978 107 R CA -0.640 55.518 56.100 0.097 0.000 0.897 107 R CB 1.237 31.632 30.300 0.160 0.000 1.192 107 R HN 0.704 nan 8.270 nan 0.000 0.457 108 G N 2.147 110.942 108.800 -0.009 0.000 2.356 108 G HA2 0.495 4.454 3.960 -0.002 0.000 0.322 108 G HA3 0.495 4.454 3.960 -0.002 0.000 0.322 108 G C -0.837 173.977 174.900 -0.143 0.000 1.125 108 G CA -0.675 44.376 45.100 -0.082 0.000 0.885 108 G HN 0.468 nan 8.290 nan 0.000 0.467 109 K N 0.706 120.913 120.400 -0.320 0.000 2.375 109 K HA 0.722 5.041 4.320 -0.002 0.000 0.249 109 K C -1.074 175.301 176.600 -0.375 0.000 0.942 109 K CA -0.807 55.265 56.287 -0.359 0.000 0.806 109 K CB 2.469 34.669 32.500 -0.500 0.000 1.227 109 K HN 0.459 nan 8.250 nan 0.000 0.430 110 S N 1.680 117.260 115.700 -0.200 0.000 2.533 110 S HA 0.485 4.954 4.470 -0.002 0.000 0.271 110 S C -2.882 171.685 174.600 -0.054 0.000 1.143 110 S CA -1.303 56.826 58.200 -0.119 0.000 0.891 110 S CB 1.580 64.732 63.200 -0.079 0.000 1.105 110 S HN 0.358 nan 8.310 nan 0.000 0.468 111 P HA 0.385 nan 4.420 nan 0.000 0.274 111 P C -0.887 176.413 177.300 0.000 0.000 1.237 111 P CA -0.388 62.716 63.100 0.007 0.000 0.793 111 P CB 0.471 32.187 31.700 0.027 0.000 0.977 112 I N 1.798 122.371 120.570 0.004 0.000 2.359 112 I HA 0.290 4.459 4.170 -0.002 0.000 0.294 112 I C 0.648 176.769 176.117 0.007 0.000 0.987 112 I CA -0.330 60.971 61.300 0.002 0.000 1.225 112 I CB 0.911 38.912 38.000 0.001 0.000 1.366 112 I HN 0.245 nan 8.210 nan 0.000 0.466 113 Q N 4.057 123.861 119.800 0.006 0.000 2.394 113 Q HA 0.304 4.643 4.340 -0.002 0.000 0.273 113 Q C -1.138 174.865 176.000 0.006 0.000 1.089 113 Q CA -1.033 54.775 55.803 0.008 0.000 0.812 113 Q CB 2.690 31.434 28.738 0.010 0.000 1.353 113 Q HN 0.663 nan 8.270 nan 0.000 0.438 114 D N 0.234 120.638 120.400 0.007 0.000 2.447 114 D HA 0.223 4.862 4.640 -0.002 0.000 0.265 114 D C 0.526 176.829 176.300 0.005 0.000 1.250 114 D CA -0.276 53.727 54.000 0.005 0.000 1.046 114 D CB 0.448 41.251 40.800 0.006 0.000 1.095 114 D HN 0.520 nan 8.370 nan 0.000 0.555 115 A N -0.894 121.929 122.820 0.004 0.000 2.121 115 A HA -0.062 4.257 4.320 -0.002 0.000 0.218 115 A C 1.939 179.526 177.584 0.005 0.000 1.154 115 A CA 1.924 53.964 52.037 0.004 0.000 0.679 115 A CB -1.286 17.716 19.000 0.003 0.000 0.795 115 A HN 0.730 nan 8.150 nan 0.000 0.458 116 T N -4.871 109.686 114.554 0.006 0.000 3.113 116 T HA 0.371 4.720 4.350 -0.002 0.000 0.256 116 T C 1.466 176.171 174.700 0.007 0.000 1.131 116 T CA 1.165 63.269 62.100 0.006 0.000 1.074 116 T CB 0.040 68.912 68.868 0.006 0.000 0.944 116 T HN 1.597 nan 8.240 nan 0.000 0.516 117 G N 1.312 110.116 108.800 0.008 0.000 2.213 117 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.236 117 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.236 117 G C 0.029 174.936 174.900 0.012 0.000 0.991 117 G CA 0.112 45.218 45.100 0.010 0.000 0.629 117 G HN 0.836 nan 8.290 nan 0.000 0.517 118 K N 1.261 121.668 120.400 0.011 0.000 2.484 118 K HA 0.379 4.698 4.320 -0.002 0.000 0.280 118 K C 0.695 177.303 176.600 0.014 0.000 1.013 118 K CA -0.237 56.057 56.287 0.013 0.000 1.029 118 K CB 0.449 32.955 32.500 0.011 0.000 0.902 118 K HN 0.072 nan 8.250 nan 0.000 0.481 119 V N 7.401 127.325 119.914 0.018 0.000 2.521 119 V HA 0.001 4.120 4.120 -0.002 0.000 0.286 119 V C 1.137 177.242 176.094 0.018 0.000 1.034 119 V CA 0.214 62.526 62.300 0.020 0.000 1.045 119 V CB 0.471 32.310 31.823 0.027 0.000 0.974 119 V HN 0.808 nan 8.190 nan 0.000 0.480 120 I N 1.633 122.212 120.570 0.016 0.000 4.154 120 I HA 0.732 4.901 4.170 -0.002 0.000 0.334 120 I C 0.654 176.782 176.117 0.018 0.000 1.371 120 I CA 0.312 61.621 61.300 0.015 0.000 1.110 120 I CB 0.572 38.578 38.000 0.012 0.000 1.085 120 I HN 0.670 nan 8.210 nan 0.000 0.398 121 G N 1.498 110.310 108.800 0.020 0.000 2.335 121 G HA2 0.480 4.439 3.960 -0.002 0.000 0.291 121 G HA3 0.480 4.439 3.960 -0.002 0.000 0.291 121 G C -2.067 172.847 174.900 0.023 0.000 1.261 121 G CA -0.352 44.762 45.100 0.023 0.000 0.871 121 G HN 0.162 nan 8.290 nan 0.000 0.491 122 I N -0.417 120.167 120.570 0.023 0.000 2.775 122 I HA 0.597 4.766 4.170 -0.002 0.000 0.295 122 I C -1.333 174.793 176.117 0.015 0.000 1.287 122 I CA -0.922 60.389 61.300 0.018 0.000 1.029 122 I CB 2.136 40.155 38.000 0.032 0.000 1.282 122 I HN 0.448 nan 8.210 nan 0.000 0.426 123 V N 5.375 125.286 119.914 -0.005 0.000 2.513 123 V HA 0.564 4.683 4.120 -0.002 0.000 0.299 123 V C -0.221 175.869 176.094 -0.007 0.000 1.035 123 V CA -0.459 61.840 62.300 -0.003 0.000 0.889 123 V CB 1.707 33.515 31.823 -0.025 0.000 0.988 123 V HN 0.703 nan 8.190 nan 0.000 0.440 124 S N 3.682 119.405 115.700 0.039 0.000 2.605 124 S HA 0.714 5.183 4.470 -0.002 0.000 0.308 124 S C -1.072 173.575 174.600 0.078 0.000 1.113 124 S CA -0.436 57.805 58.200 0.068 0.000 1.049 124 S CB 1.400 64.692 63.200 0.152 0.000 1.001 124 S HN 0.472 nan 8.310 nan 0.000 0.480 125 V N 4.671 124.571 119.914 -0.023 0.000 2.378 125 V HA 0.817 4.936 4.120 -0.002 0.000 0.288 125 V C 0.728 176.648 176.094 -0.290 0.000 1.016 125 V CA -0.224 61.982 62.300 -0.156 0.000 0.840 125 V CB 1.180 32.945 31.823 -0.097 0.000 0.994 125 V HN 0.961 nan 8.190 nan 0.000 0.431 126 G N 3.182 111.465 108.800 -0.861 0.000 2.605 126 G HA2 0.713 4.672 3.960 -0.002 0.000 0.296 126 G HA3 0.713 4.672 3.960 -0.002 0.000 0.296 126 G C -2.081 172.268 174.900 -0.918 0.000 1.304 126 G CA -0.554 44.026 45.100 -0.868 0.000 0.941 126 G HN 0.437 nan 8.290 nan 0.000 0.475 127 Y N 0.712 120.819 120.300 -0.321 0.000 2.327 127 Y HA 0.369 4.918 4.550 -0.001 0.000 0.325 127 Y C 0.842 176.732 175.900 -0.016 0.000 0.999 127 Y CA -0.813 57.201 58.100 -0.143 0.000 1.195 127 Y CB 2.012 40.419 38.460 -0.088 0.000 1.132 127 Y HN 0.687 nan 8.280 nan 0.000 0.455 128 T N 0.797 115.429 114.554 0.130 0.000 2.930 128 T HA 0.090 4.439 4.350 -0.002 0.000 0.306 128 T C 1.413 176.190 174.700 0.128 0.000 1.045 128 T CA -0.578 61.612 62.100 0.150 0.000 1.134 128 T CB 0.777 69.722 68.868 0.128 0.000 0.961 128 T HN 0.478 nan 8.240 nan 0.000 0.545 129 I N 1.976 122.612 120.570 0.110 0.000 2.208 129 I HA -0.143 4.026 4.170 -0.002 0.000 0.245 129 I C 3.081 179.236 176.117 0.064 0.000 1.097 129 I CA 1.972 63.320 61.300 0.081 0.000 1.363 129 I CB -2.312 35.725 38.000 0.061 0.000 1.051 129 I HN 0.983 nan 8.210 nan 0.000 0.413 130 E N 0.536 120.772 120.200 0.061 0.000 2.130 130 E HA -0.263 4.086 4.350 -0.002 0.000 0.196 130 E C 2.086 178.717 176.600 0.051 0.000 0.998 130 E CA 1.731 58.160 56.400 0.049 0.000 0.806 130 E CB -1.054 28.673 29.700 0.046 0.000 0.738 130 E HN 0.592 nan 8.360 nan 0.000 0.459 131 Q N -0.972 118.868 119.800 0.066 0.000 2.425 131 Q HA 0.329 4.668 4.340 -0.002 0.000 0.204 131 Q C 1.317 177.361 176.000 0.075 0.000 0.933 131 Q CA 0.116 55.960 55.803 0.068 0.000 0.939 131 Q CB -0.365 28.418 28.738 0.075 0.000 1.044 131 Q HN 0.706 nan 8.270 nan 0.000 0.513 132 L N 0.000 121.266 121.223 0.072 0.000 2.949 132 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 132 L CA 0.000 54.874 54.840 0.056 0.000 0.813 132 L CB 0.000 42.087 42.059 0.047 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502