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 1yz1_1_B DATA FIRST_RESID -1 DATA SEQUENCE EFMIIYRDLI SHDEMFSDIY KIREIADGLC LEVEGKMVSR XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXT GVDIVMNHHL QETSFTKEAY KKYIKDYMKS DATA SEQUENCE IKGKLEEQRP ERVKPFMTGA AEQIKHILAN FKNYQFFIGE NMNPDGMVAL DATA SEQUENCE LDYREDGVTP YMIFFKDGLE MEKC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 E HA 0.000 nan 4.350 nan 0.000 0.291 -1 E C 0.000 176.662 176.600 0.104 0.000 1.382 -1 E CA 0.000 56.440 56.400 0.067 0.000 0.976 -1 E CB 0.000 29.746 29.700 0.077 0.000 0.812 0 F N 2.212 122.157 119.950 -0.008 0.000 2.113 0 F HA 0.304 4.835 4.527 0.006 0.000 0.297 0 F C 0.952 176.750 175.800 -0.004 0.000 1.103 0 F CA 1.662 59.659 58.000 -0.006 0.000 1.248 0 F CB 0.422 39.417 39.000 -0.008 0.000 0.999 0 F HN 0.280 nan 8.300 nan 0.000 0.475 1 M N 0.849 120.490 119.600 0.067 0.000 2.365 1 M HA 0.356 4.840 4.480 0.006 0.000 0.287 1 M C -1.923 174.381 176.300 0.006 0.000 1.154 1 M CA -0.691 54.588 55.300 -0.035 0.000 0.941 1 M CB 2.169 34.762 32.600 -0.012 0.000 1.704 1 M HN 0.083 nan 8.290 nan 0.000 0.479 2 I N 2.316 122.867 120.570 -0.033 0.000 2.509 2 I HA 0.603 4.777 4.170 0.006 0.000 0.293 2 I C -1.440 174.587 176.117 -0.151 0.000 1.020 2 I CA -0.896 60.331 61.300 -0.122 0.000 1.088 2 I CB 1.918 39.787 38.000 -0.218 0.000 1.267 2 I HN 0.682 nan 8.210 nan 0.000 0.430 3 I N 5.493 125.940 120.570 -0.205 0.000 2.359 3 I HA 0.314 4.488 4.170 0.006 0.000 0.294 3 I C -0.993 174.895 176.117 -0.382 0.000 0.987 3 I CA -0.596 60.594 61.300 -0.183 0.000 1.225 3 I CB 1.225 39.177 38.000 -0.081 0.000 1.366 3 I HN 0.496 nan 8.210 nan 0.000 0.466 4 Y N 5.847 125.840 120.300 -0.511 0.000 2.341 4 Y HA 0.473 5.027 4.550 0.006 0.000 0.340 4 Y C 0.300 175.950 175.900 -0.417 0.000 0.997 4 Y CA -0.402 57.340 58.100 -0.597 0.000 1.149 4 Y CB 0.892 38.599 38.460 -1.254 0.000 1.171 4 Y HN 0.450 nan 8.280 nan 0.000 0.494 5 R N 1.830 122.263 120.500 -0.111 0.000 2.664 5 R HA 0.234 4.578 4.340 0.006 0.000 0.286 5 R C -1.008 175.320 176.300 0.047 0.000 0.967 5 R CA -0.885 55.204 56.100 -0.018 0.000 0.933 5 R CB 1.027 31.331 30.300 0.006 0.000 1.146 5 R HN 0.650 nan 8.270 nan 0.000 0.468 6 D N 3.907 124.359 120.400 0.088 0.000 2.382 6 D HA -0.055 4.589 4.640 0.006 0.000 0.259 6 D C 1.057 177.380 176.300 0.038 0.000 1.224 6 D CA -0.017 54.055 54.000 0.120 0.000 0.894 6 D CB 1.140 42.024 40.800 0.140 0.000 1.127 6 D HN 0.429 nan 8.370 nan 0.000 0.487 7 L N 5.127 126.385 121.223 0.057 0.000 2.187 7 L HA -0.149 4.195 4.340 0.006 0.000 0.213 7 L C 1.453 178.253 176.870 -0.117 0.000 1.100 7 L CA 1.619 56.459 54.840 0.000 0.000 0.765 7 L CB -0.129 41.938 42.059 0.013 0.000 0.904 7 L HN 0.488 nan 8.230 nan 0.000 0.437 8 I N -1.460 119.042 120.570 -0.114 0.000 2.729 8 I HA -0.018 4.156 4.170 0.006 0.000 0.256 8 I C 2.448 178.327 176.117 -0.397 0.000 1.115 8 I CA 1.315 62.510 61.300 -0.174 0.000 1.446 8 I CB -0.790 37.225 38.000 0.024 0.000 1.176 8 I HN 0.336 nan 8.210 nan 0.000 0.446 9 S N -1.005 114.554 115.700 -0.235 0.000 2.501 9 S HA -0.051 4.423 4.470 0.006 0.000 0.220 9 S C 0.782 175.276 174.600 -0.177 0.000 0.997 9 S CA 0.347 58.454 58.200 -0.155 0.000 0.919 9 S CB -0.409 62.820 63.200 0.049 0.000 0.778 9 S HN 0.492 nan 8.310 nan 0.000 0.523 10 H N 0.353 119.482 119.070 0.098 0.000 3.109 10 H HA -0.098 4.462 4.556 0.006 0.000 0.245 10 H C -1.131 174.246 175.328 0.081 0.000 1.187 10 H CA 1.057 57.149 56.048 0.073 0.000 1.136 10 H CB -2.600 27.195 29.762 0.055 0.000 1.243 10 H HN 0.506 nan 8.280 nan 0.000 0.328 11 D N 1.622 122.107 120.400 0.141 0.000 2.304 11 D HA 0.173 4.816 4.640 0.006 0.000 0.247 11 D C 0.849 177.229 176.300 0.134 0.000 1.089 11 D CA -0.243 53.847 54.000 0.150 0.000 0.910 11 D CB 1.251 42.151 40.800 0.166 0.000 1.199 11 D HN 0.353 nan 8.370 nan 0.000 0.426 12 E N 1.808 122.091 120.200 0.139 0.000 2.324 12 E HA -0.014 4.340 4.350 0.006 0.000 0.271 12 E C 0.467 177.138 176.600 0.118 0.000 1.028 12 E CA -0.332 56.130 56.400 0.102 0.000 0.890 12 E CB 0.584 30.380 29.700 0.159 0.000 1.004 12 E HN 0.238 nan 8.360 nan 0.000 0.431 13 M N 4.134 123.738 119.600 0.006 0.000 2.552 13 M HA 0.187 4.671 4.480 0.006 0.000 0.264 13 M C 0.065 176.333 176.300 -0.054 0.000 1.159 13 M CA 0.770 56.133 55.300 0.104 0.000 1.176 13 M CB -0.509 32.193 32.600 0.170 0.000 1.327 13 M HN 0.542 nan 8.290 nan 0.000 0.481 14 F N -2.480 117.132 119.950 -0.563 0.000 2.978 14 F HA 0.566 5.096 4.527 0.006 0.000 0.324 14 F C -0.849 174.719 175.800 -0.386 0.000 1.157 14 F CA -1.783 55.634 58.000 -0.971 0.000 0.879 14 F CB 0.295 38.884 39.000 -0.685 0.000 1.364 14 F HN -0.059 nan 8.300 nan 0.000 0.465 15 S N -1.068 114.685 115.700 0.089 0.000 2.704 15 S HA 0.499 4.972 4.470 0.006 0.000 0.296 15 S C -1.021 173.779 174.600 0.333 0.000 1.138 15 S CA -0.212 58.096 58.200 0.180 0.000 0.875 15 S CB 1.631 64.925 63.200 0.157 0.000 1.151 15 S HN 0.899 nan 8.310 nan 0.000 0.500 16 D N 0.209 120.749 120.400 0.233 0.000 2.856 16 D HA 0.073 4.717 4.640 0.006 0.000 0.242 16 D C 1.087 177.371 176.300 -0.027 0.000 1.226 16 D CA -0.443 53.666 54.000 0.182 0.000 0.855 16 D CB -0.971 39.942 40.800 0.187 0.000 1.065 16 D HN 0.687 nan 8.370 nan 0.000 0.462 17 I N -4.039 116.406 120.570 -0.209 0.000 3.861 17 I HA 0.281 4.455 4.170 0.006 0.000 0.329 17 I C -0.749 175.045 176.117 -0.539 0.000 1.321 17 I CA -0.544 60.507 61.300 -0.415 0.000 1.126 17 I CB -0.387 37.312 38.000 -0.502 0.000 1.018 17 I HN -0.246 nan 8.210 nan 0.000 0.407 18 Y N 0.500 120.816 120.300 0.027 0.000 2.630 18 Y HA 0.489 5.042 4.550 0.006 0.000 0.337 18 Y C 0.146 176.032 175.900 -0.024 0.000 1.051 18 Y CA -1.379 56.718 58.100 -0.005 0.000 1.121 18 Y CB 0.764 39.211 38.460 -0.022 0.000 1.299 18 Y HN -0.155 nan 8.280 nan 0.000 0.498 19 K N 2.032 122.512 120.400 0.134 0.000 2.349 19 K HA 0.458 4.782 4.320 0.006 0.000 0.288 19 K C -1.334 175.279 176.600 0.022 0.000 1.058 19 K CA 0.169 56.485 56.287 0.048 0.000 0.953 19 K CB 0.013 32.525 32.500 0.020 0.000 0.997 19 K HN 0.587 nan 8.250 nan 0.000 0.477 20 I N 5.317 125.892 120.570 0.009 0.000 2.509 20 I HA 0.441 4.615 4.170 0.006 0.000 0.293 20 I C -0.436 175.667 176.117 -0.024 0.000 1.020 20 I CA -0.999 60.283 61.300 -0.030 0.000 1.088 20 I CB 1.974 39.967 38.000 -0.012 0.000 1.267 20 I HN 0.656 nan 8.210 nan 0.000 0.430 21 R N 3.493 123.967 120.500 -0.044 0.000 2.740 21 R HA 0.569 4.912 4.340 0.006 0.000 0.273 21 R C -1.433 174.852 176.300 -0.025 0.000 0.998 21 R CA -0.947 55.135 56.100 -0.031 0.000 0.900 21 R CB 1.722 31.994 30.300 -0.048 0.000 1.223 21 R HN 0.422 nan 8.270 nan 0.000 0.466 22 E N 3.282 123.479 120.200 -0.004 0.000 2.194 22 E HA 0.224 4.578 4.350 0.006 0.000 0.284 22 E C 0.048 176.643 176.600 -0.008 0.000 1.035 22 E CA -0.720 55.685 56.400 0.009 0.000 0.836 22 E CB 1.210 30.930 29.700 0.033 0.000 1.070 22 E HN 0.431 nan 8.360 nan 0.000 0.401 23 I N -1.354 119.208 120.570 -0.013 0.000 2.957 23 I HA 0.650 4.823 4.170 0.006 0.000 0.310 23 I C 0.099 176.208 176.117 -0.014 0.000 1.063 23 I CA -1.258 60.026 61.300 -0.028 0.000 1.033 23 I CB 0.957 38.925 38.000 -0.053 0.000 1.230 23 I HN 0.597 nan 8.210 nan 0.000 0.447 24 A N 2.815 125.620 122.820 -0.025 0.000 2.648 24 A HA -0.180 4.144 4.320 0.006 0.000 0.297 24 A C 0.466 178.059 177.584 0.015 0.000 1.467 24 A CA 1.016 53.044 52.037 -0.015 0.000 0.731 24 A CB -2.397 16.593 19.000 -0.016 0.000 1.085 24 A HN 1.001 nan 8.150 nan 0.000 0.437 25 D N -2.088 118.320 120.400 0.013 0.000 2.811 25 D HA -0.211 4.433 4.640 0.006 0.000 0.231 25 D C 1.352 177.682 176.300 0.050 0.000 1.157 25 D CA 2.711 56.728 54.000 0.028 0.000 0.716 25 D CB -1.376 39.440 40.800 0.028 0.000 1.077 25 D HN 2.476 nan 8.370 nan 0.000 0.428 26 G N -0.503 108.329 108.800 0.054 0.000 2.136 26 G HA2 -0.345 3.619 3.960 0.006 0.000 0.242 26 G HA3 -0.345 3.619 3.960 0.006 0.000 0.242 26 G C 0.803 175.775 174.900 0.121 0.000 0.989 26 G CA 0.393 45.541 45.100 0.080 0.000 0.682 26 G HN 0.478 nan 8.290 nan 0.000 0.522 27 L N -0.743 120.552 121.223 0.119 0.000 2.209 27 L HA 0.242 4.585 4.340 0.006 0.000 0.207 27 L C 1.011 178.002 176.870 0.201 0.000 1.094 27 L CA 1.819 56.771 54.840 0.187 0.000 0.790 27 L CB -0.256 41.892 42.059 0.148 0.000 0.932 27 L HN 0.474 nan 8.230 nan 0.000 0.447 28 C N -0.891 118.466 119.300 0.095 0.000 3.044 28 C HA 0.543 5.007 4.460 0.006 0.000 0.315 28 C C -0.030 174.989 174.990 0.049 0.000 1.320 28 C CA -1.032 58.010 59.018 0.040 0.000 1.582 28 C CB 1.884 29.559 27.740 -0.110 0.000 2.039 28 C HN 0.082 nan 8.230 nan 0.000 0.466 29 L N 1.648 122.907 121.223 0.059 0.000 2.333 29 L HA 0.510 4.854 4.340 0.006 0.000 0.280 29 L C -0.118 176.746 176.870 -0.011 0.000 1.004 29 L CA -0.023 54.835 54.840 0.029 0.000 0.820 29 L CB 1.337 43.424 42.059 0.047 0.000 1.247 29 L HN 0.723 nan 8.230 nan 0.000 0.416 30 E N 2.982 123.152 120.200 -0.051 0.000 2.134 30 E HA 0.432 4.786 4.350 0.006 0.000 0.278 30 E C -1.478 175.055 176.600 -0.112 0.000 0.959 30 E CA -0.606 55.764 56.400 -0.050 0.000 0.783 30 E CB 1.825 31.479 29.700 -0.076 0.000 1.095 30 E HN 0.299 nan 8.360 nan 0.000 0.399 31 V N 4.935 124.765 119.914 -0.139 0.000 2.357 31 V HA 0.202 4.326 4.120 0.006 0.000 0.284 31 V C -0.034 175.973 176.094 -0.146 0.000 1.018 31 V CA -0.717 61.435 62.300 -0.247 0.000 0.841 31 V CB 1.344 32.820 31.823 -0.578 0.000 0.991 31 V HN 0.710 nan 8.190 nan 0.000 0.437 32 E N 3.258 123.408 120.200 -0.084 0.000 2.229 32 E HA 0.571 4.924 4.350 0.006 0.000 0.283 32 E C 0.341 176.903 176.600 -0.063 0.000 1.030 32 E CA -0.078 56.298 56.400 -0.039 0.000 0.836 32 E CB 1.309 30.998 29.700 -0.018 0.000 1.068 32 E HN 0.827 nan 8.360 nan 0.000 0.401 33 G N 3.478 112.217 108.800 -0.103 0.000 2.938 33 G HA2 0.571 4.534 3.960 0.006 0.000 0.258 33 G HA3 0.571 4.534 3.960 0.006 0.000 0.258 33 G C -1.115 173.769 174.900 -0.028 0.000 1.356 33 G CA -0.661 44.374 45.100 -0.110 0.000 1.052 33 G HN 0.494 nan 8.290 nan 0.000 0.550 34 K N -0.233 120.159 120.400 -0.012 0.000 2.523 34 K HA 0.367 4.691 4.320 0.006 0.000 0.257 34 K C -0.852 175.754 176.600 0.010 0.000 0.932 34 K CA -0.933 55.364 56.287 0.017 0.000 0.812 34 K CB 2.325 34.851 32.500 0.044 0.000 1.326 34 K HN 0.205 nan 8.250 nan 0.000 0.433 35 M N 2.422 122.040 119.600 0.029 0.000 2.233 35 M HA 0.242 4.726 4.480 0.006 0.000 0.350 35 M C 0.079 176.394 176.300 0.025 0.000 1.176 35 M CA -0.483 54.837 55.300 0.034 0.000 1.150 35 M CB 0.464 33.100 32.600 0.060 0.000 1.530 35 M HN 0.573 nan 8.290 nan 0.000 0.459 36 V N -0.249 119.676 119.914 0.018 0.000 3.007 36 V HA 0.617 4.740 4.120 0.006 0.000 0.311 36 V C -0.082 176.021 176.094 0.014 0.000 1.120 36 V CA -1.027 61.282 62.300 0.015 0.000 0.980 36 V CB 1.787 33.617 31.823 0.011 0.000 1.033 36 V HN 0.860 nan 8.190 nan 0.000 0.429 37 S N 2.231 117.939 115.700 0.013 0.000 2.466 37 S HA 0.374 4.848 4.470 0.006 0.000 0.286 37 S C 0.174 174.782 174.600 0.012 0.000 1.221 37 S CA -0.222 57.986 58.200 0.012 0.000 1.091 37 S CB -0.378 62.829 63.200 0.011 0.000 0.956 37 S HN 0.983 nan 8.310 nan 0.000 0.501 69 G N -0.171 108.643 108.800 0.023 0.000 2.682 69 G HA2 0.629 4.593 3.960 0.006 0.000 0.290 69 G HA3 0.629 4.593 3.960 0.006 0.000 0.290 69 G C -1.303 173.593 174.900 -0.006 0.000 1.425 69 G CA -0.641 44.470 45.100 0.019 0.000 0.807 69 G HN 1.015 nan 8.290 nan 0.000 0.482 70 V N 1.314 121.199 119.914 -0.048 0.000 2.530 70 V HA 0.142 4.265 4.120 0.006 0.000 0.282 70 V C 1.421 177.447 176.094 -0.114 0.000 1.048 70 V CA -0.006 62.227 62.300 -0.111 0.000 0.997 70 V CB 1.368 33.044 31.823 -0.243 0.000 0.987 70 V HN 0.870 nan 8.190 nan 0.000 0.477 71 D N 3.290 123.642 120.400 -0.079 0.000 2.321 71 D HA -0.242 4.402 4.640 0.006 0.000 0.194 71 D C 1.776 178.051 176.300 -0.041 0.000 1.013 71 D CA 2.269 56.259 54.000 -0.016 0.000 0.863 71 D CB -0.057 40.768 40.800 0.041 0.000 1.011 71 D HN 0.600 nan 8.370 nan 0.000 0.457 72 I N -0.108 120.344 120.570 -0.196 0.000 2.145 72 I HA -0.311 3.863 4.170 0.006 0.000 0.244 72 I C 2.600 178.699 176.117 -0.030 0.000 1.075 72 I CA 0.816 61.987 61.300 -0.215 0.000 1.332 72 I CB -0.493 37.228 38.000 -0.465 0.000 1.033 72 I HN -0.014 nan 8.210 nan 0.000 0.410 73 V N 0.669 120.475 119.914 -0.180 0.000 2.255 73 V HA -0.326 3.797 4.120 0.006 0.000 0.247 73 V C 2.474 178.515 176.094 -0.088 0.000 1.051 73 V CA 2.271 64.468 62.300 -0.172 0.000 1.018 73 V CB -0.532 31.081 31.823 -0.350 0.000 0.641 73 V HN 0.400 nan 8.190 nan 0.000 0.445 74 M N -0.144 119.387 119.600 -0.113 0.000 2.132 74 M HA -0.121 4.363 4.480 0.006 0.000 0.263 74 M C 2.099 178.212 176.300 -0.312 0.000 1.065 74 M CA 1.543 56.752 55.300 -0.152 0.000 1.122 74 M CB -0.652 31.892 32.600 -0.094 0.000 1.365 74 M HN 0.344 nan 8.290 nan 0.000 0.411 75 N N -0.121 118.406 118.700 -0.289 0.000 2.166 75 N HA -0.120 4.624 4.740 0.006 0.000 0.186 75 N C 1.154 176.245 175.510 -0.699 0.000 1.019 75 N CA 1.143 53.908 53.050 -0.474 0.000 0.856 75 N CB -0.333 37.880 38.487 -0.455 0.000 0.993 75 N HN 0.477 nan 8.380 nan 0.000 0.426 76 H N -0.427 118.615 119.070 -0.047 0.000 2.542 76 H HA 0.174 4.734 4.556 0.006 0.000 0.283 76 H C -0.194 175.213 175.328 0.131 0.000 1.059 76 H CA -0.190 55.900 56.048 0.071 0.000 1.162 76 H CB -0.030 29.829 29.762 0.162 0.000 1.539 76 H HN 0.291 nan 8.280 nan 0.000 0.543 77 H N 0.009 119.160 119.070 0.134 0.000 2.713 77 H HA -0.153 4.405 4.556 0.004 0.000 0.311 77 H C 0.208 175.642 175.328 0.176 0.000 1.175 77 H CA 0.320 56.447 56.048 0.132 0.000 1.143 77 H CB -2.052 27.778 29.762 0.114 0.000 1.434 77 H HN 0.340 nan 8.280 nan 0.000 0.418 78 L N 0.965 122.339 121.223 0.251 0.000 2.452 78 L HA 0.109 4.453 4.340 0.006 0.000 0.267 78 L C 0.972 178.051 176.870 0.347 0.000 1.188 78 L CA 0.332 55.357 54.840 0.308 0.000 0.821 78 L CB 0.518 42.746 42.059 0.282 0.000 1.102 78 L HN 0.076 nan 8.230 nan 0.000 0.470 79 Q N 2.308 122.305 119.800 0.329 0.000 2.331 79 Q HA 0.298 4.641 4.340 0.006 0.000 0.267 79 Q C -0.711 175.343 176.000 0.090 0.000 1.006 79 Q CA -0.418 55.515 55.803 0.215 0.000 0.818 79 Q CB 2.304 31.118 28.738 0.128 0.000 1.276 79 Q HN 0.492 nan 8.270 nan 0.000 0.450 80 E N 1.200 121.348 120.200 -0.087 0.000 2.373 80 E HA 0.229 4.583 4.350 0.006 0.000 0.267 80 E C -0.619 175.811 176.600 -0.283 0.000 1.032 80 E CA 0.308 56.365 56.400 -0.572 0.000 0.889 80 E CB 0.942 30.305 29.700 -0.560 0.000 0.984 80 E HN 0.495 nan 8.360 nan 0.000 0.425 81 T N 1.122 115.515 114.554 -0.267 0.000 2.804 81 T HA 0.569 4.922 4.350 0.006 0.000 0.290 81 T C -1.355 173.276 174.700 -0.115 0.000 1.099 81 T CA -0.364 61.629 62.100 -0.179 0.000 1.011 81 T CB 1.344 70.099 68.868 -0.189 0.000 1.291 81 T HN 0.507 nan 8.240 nan 0.000 0.523 82 S N 0.413 115.960 115.700 -0.254 0.000 2.588 82 S HA 0.869 5.343 4.470 0.006 0.000 0.275 82 S C -1.771 172.559 174.600 -0.451 0.000 1.130 82 S CA -0.743 57.362 58.200 -0.157 0.000 0.855 82 S CB 1.363 64.515 63.200 -0.079 0.000 1.116 82 S HN 0.520 nan 8.310 nan 0.000 0.472 83 F N 0.076 119.883 119.950 -0.239 0.000 2.599 83 F HA 0.689 5.220 4.527 0.007 0.000 0.311 83 F C 0.611 176.482 175.800 0.118 0.000 1.076 83 F CA -0.660 57.280 58.000 -0.099 0.000 0.937 83 F CB 2.203 41.132 39.000 -0.119 0.000 1.282 83 F HN 0.740 nan 8.300 nan 0.000 0.460 84 T N 0.288 115.026 114.554 0.306 0.000 2.874 84 T HA 0.208 4.561 4.350 0.006 0.000 0.281 84 T C 1.187 176.003 174.700 0.194 0.000 0.994 84 T CA -0.317 61.927 62.100 0.240 0.000 1.015 84 T CB 1.195 70.133 68.868 0.116 0.000 1.028 84 T HN 0.745 nan 8.240 nan 0.000 0.523 85 K N 0.910 121.261 120.400 -0.081 0.000 2.097 85 K HA -0.102 4.222 4.320 0.006 0.000 0.206 85 K C 2.028 178.484 176.600 -0.239 0.000 1.049 85 K CA 1.725 57.632 56.287 -0.634 0.000 0.933 85 K CB 0.003 32.114 32.500 -0.647 0.000 0.717 85 K HN 0.683 nan 8.250 nan 0.000 0.442 86 E N -0.151 120.000 120.200 -0.083 0.000 2.051 86 E HA -0.204 4.150 4.350 0.006 0.000 0.192 86 E C 1.962 178.583 176.600 0.035 0.000 0.991 86 E CA 1.208 57.593 56.400 -0.025 0.000 0.799 86 E CB -0.129 29.569 29.700 -0.003 0.000 0.748 86 E HN 0.380 nan 8.360 nan 0.000 0.449 87 A N 0.642 123.526 122.820 0.106 0.000 1.930 87 A HA -0.202 4.121 4.320 0.006 0.000 0.217 87 A C 2.037 179.790 177.584 0.282 0.000 1.175 87 A CA 1.267 53.421 52.037 0.195 0.000 0.627 87 A CB -0.714 18.421 19.000 0.225 0.000 0.815 87 A HN 0.385 nan 8.150 nan 0.000 0.443 88 Y N 0.488 120.868 120.300 0.133 0.000 2.181 88 Y HA -0.183 4.371 4.550 0.007 0.000 0.288 88 Y C 2.341 178.227 175.900 -0.023 0.000 1.146 88 Y CA 2.230 60.266 58.100 -0.108 0.000 1.164 88 Y CB -0.245 38.073 38.460 -0.237 0.000 0.982 88 Y HN 0.304 nan 8.280 nan 0.000 0.515 89 K N 0.493 120.882 120.400 -0.018 0.000 2.032 89 K HA -0.277 4.047 4.320 0.006 0.000 0.209 89 K C 2.361 178.897 176.600 -0.106 0.000 1.048 89 K CA 2.063 58.309 56.287 -0.069 0.000 0.927 89 K CB -0.252 32.223 32.500 -0.041 0.000 0.712 89 K HN 0.274 nan 8.250 nan 0.000 0.441 90 K N -0.356 120.019 120.400 -0.041 0.000 2.057 90 K HA -0.221 4.102 4.320 0.006 0.000 0.207 90 K C 2.252 178.817 176.600 -0.058 0.000 1.049 90 K CA 1.585 57.855 56.287 -0.029 0.000 0.931 90 K CB -0.334 32.180 32.500 0.025 0.000 0.714 90 K HN 0.239 nan 8.250 nan 0.000 0.440 91 Y N 1.104 121.328 120.300 -0.126 0.000 2.128 91 Y HA -0.242 4.314 4.550 0.009 0.000 0.284 91 Y C 1.975 177.742 175.900 -0.221 0.000 1.154 91 Y CA 1.647 59.669 58.100 -0.130 0.000 1.149 91 Y CB -0.388 38.018 38.460 -0.090 0.000 0.976 91 Y HN 0.097 nan 8.280 nan 0.000 0.505 92 I N 0.833 120.950 120.570 -0.754 0.000 2.394 92 I HA -0.210 3.964 4.170 0.006 0.000 0.251 92 I C 2.119 177.986 176.117 -0.417 0.000 1.136 92 I CA 1.453 62.305 61.300 -0.747 0.000 1.425 92 I CB -0.509 37.113 38.000 -0.630 0.000 1.079 92 I HN 0.198 nan 8.210 nan 0.000 0.425 93 K N 0.204 120.427 120.400 -0.295 0.000 2.026 93 K HA -0.175 4.149 4.320 0.006 0.000 0.208 93 K C 1.762 178.253 176.600 -0.181 0.000 1.048 93 K CA 1.810 57.985 56.287 -0.187 0.000 0.929 93 K CB -0.277 32.147 32.500 -0.126 0.000 0.713 93 K HN 0.287 nan 8.250 nan 0.000 0.439 94 D N -0.161 120.121 120.400 -0.197 0.000 2.117 94 D HA -0.171 4.472 4.640 0.006 0.000 0.198 94 D C 1.724 177.909 176.300 -0.192 0.000 0.982 94 D CA 0.976 54.882 54.000 -0.157 0.000 0.828 94 D CB -0.334 40.398 40.800 -0.113 0.000 0.967 94 D HN 0.183 nan 8.370 nan 0.000 0.464 95 Y N 1.113 121.145 120.300 -0.448 0.000 2.089 95 Y HA -0.235 4.320 4.550 0.008 0.000 0.282 95 Y C 2.130 177.878 175.900 -0.253 0.000 1.139 95 Y CA 1.583 59.433 58.100 -0.417 0.000 1.123 95 Y CB -0.233 37.787 38.460 -0.733 0.000 0.980 95 Y HN -0.179 nan 8.280 nan 0.000 0.493 96 M N 0.599 120.052 119.600 -0.245 0.000 2.267 96 M HA -0.210 4.273 4.480 0.006 0.000 0.263 96 M C 1.802 178.074 176.300 -0.047 0.000 1.063 96 M CA 1.640 56.856 55.300 -0.139 0.000 1.090 96 M CB -0.982 31.530 32.600 -0.148 0.000 1.392 96 M HN 0.324 nan 8.290 nan 0.000 0.422 97 K N -0.920 119.405 120.400 -0.124 0.000 2.305 97 K HA 0.050 4.374 4.320 0.006 0.000 0.199 97 K C 2.118 178.631 176.600 -0.145 0.000 1.047 97 K CA 0.654 56.891 56.287 -0.084 0.000 0.976 97 K CB 0.095 32.549 32.500 -0.076 0.000 0.765 97 K HN 0.166 nan 8.250 nan 0.000 0.474 98 S N 1.111 116.669 115.700 -0.237 0.000 2.387 98 S HA -0.026 4.448 4.470 0.006 0.000 0.226 98 S C 1.787 176.208 174.600 -0.298 0.000 1.026 98 S CA 0.707 58.763 58.200 -0.240 0.000 0.972 98 S CB -0.002 63.043 63.200 -0.259 0.000 0.814 98 S HN 0.160 nan 8.310 nan 0.000 0.477 99 I N 2.025 122.334 120.570 -0.434 0.000 2.286 99 I HA -0.087 4.087 4.170 0.006 0.000 0.245 99 I C 2.377 178.211 176.117 -0.471 0.000 1.104 99 I CA 1.208 62.206 61.300 -0.503 0.000 1.397 99 I CB -1.118 36.479 38.000 -0.671 0.000 1.072 99 I HN 0.309 nan 8.210 nan 0.000 0.417 100 K N 1.294 121.504 120.400 -0.317 0.000 2.063 100 K HA -0.186 4.138 4.320 0.006 0.000 0.208 100 K C 2.134 178.640 176.600 -0.157 0.000 1.048 100 K CA 1.851 58.028 56.287 -0.184 0.000 0.928 100 K CB -0.403 32.106 32.500 0.015 0.000 0.713 100 K HN 0.336 nan 8.250 nan 0.000 0.442 101 G N 1.670 110.386 108.800 -0.139 0.000 2.446 101 G HA2 -0.243 3.720 3.960 0.006 0.000 0.217 101 G HA3 -0.243 3.720 3.960 0.006 0.000 0.217 101 G C 1.436 176.268 174.900 -0.113 0.000 1.168 101 G CA 0.657 45.693 45.100 -0.106 0.000 0.771 101 G HN 0.223 nan 8.290 nan 0.000 0.551 102 K N -0.143 120.167 120.400 -0.150 0.000 2.097 102 K HA 0.061 4.385 4.320 0.006 0.000 0.205 102 K C 2.422 178.942 176.600 -0.133 0.000 1.050 102 K CA 0.374 56.583 56.287 -0.130 0.000 0.938 102 K CB -0.598 31.814 32.500 -0.146 0.000 0.718 102 K HN 0.232 nan 8.250 nan 0.000 0.442 103 L N 1.872 122.983 121.223 -0.187 0.000 2.056 103 L HA -0.117 4.226 4.340 0.006 0.000 0.207 103 L C 2.088 178.899 176.870 -0.097 0.000 1.078 103 L CA 1.599 56.340 54.840 -0.165 0.000 0.749 103 L CB -0.753 41.160 42.059 -0.244 0.000 0.901 103 L HN 0.227 nan 8.230 nan 0.000 0.433 104 E N -0.465 119.684 120.200 -0.085 0.000 2.130 104 E HA -0.274 4.080 4.350 0.006 0.000 0.196 104 E C 1.902 178.477 176.600 -0.043 0.000 0.998 104 E CA 1.585 57.954 56.400 -0.052 0.000 0.806 104 E CB -0.051 29.622 29.700 -0.044 0.000 0.738 104 E HN 0.707 nan 8.360 nan 0.000 0.459 105 E N 0.367 120.537 120.200 -0.049 0.000 2.170 105 E HA -0.131 4.223 4.350 0.006 0.000 0.191 105 E C 1.832 178.411 176.600 -0.035 0.000 0.981 105 E CA 0.602 56.980 56.400 -0.037 0.000 0.830 105 E CB -0.005 29.674 29.700 -0.036 0.000 0.775 105 E HN 0.256 nan 8.360 nan 0.000 0.470 106 Q N 0.109 119.882 119.800 -0.045 0.000 2.394 106 Q HA 0.209 4.552 4.340 0.006 0.000 0.218 106 Q C 0.339 176.318 176.000 -0.035 0.000 0.907 106 Q CA 0.279 56.059 55.803 -0.039 0.000 0.919 106 Q CB 0.759 29.471 28.738 -0.044 0.000 1.051 106 Q HN 0.045 nan 8.270 nan 0.000 0.538 107 R N -0.327 120.147 120.500 -0.043 0.000 2.627 107 R HA 0.192 4.536 4.340 0.006 0.000 0.251 107 R C -2.449 173.836 176.300 -0.026 0.000 1.524 107 R CA -1.110 54.972 56.100 -0.031 0.000 1.606 107 R CB 0.864 31.145 30.300 -0.033 0.000 1.396 107 R HN -0.034 nan 8.270 nan 0.000 0.724 108 P HA -0.286 nan 4.420 nan 0.000 0.219 108 P C 0.749 178.050 177.300 0.002 0.000 1.158 108 P CA 1.434 64.528 63.100 -0.011 0.000 0.895 108 P CB 0.281 31.977 31.700 -0.008 0.000 0.792 109 E N -1.465 118.738 120.200 0.007 0.000 2.463 109 E HA -0.169 4.185 4.350 0.006 0.000 0.201 109 E C 1.906 178.524 176.600 0.030 0.000 1.045 109 E CA 0.650 57.061 56.400 0.017 0.000 0.872 109 E CB -0.258 29.451 29.700 0.016 0.000 0.797 109 E HN 0.154 nan 8.360 nan 0.000 0.538 110 R N 0.539 121.054 120.500 0.027 0.000 2.223 110 R HA 0.029 4.373 4.340 0.006 0.000 0.198 110 R C 1.974 178.330 176.300 0.093 0.000 0.984 110 R CA 0.298 56.429 56.100 0.051 0.000 1.018 110 R CB -0.400 29.912 30.300 0.020 0.000 0.945 110 R HN -0.072 nan 8.270 nan 0.000 0.479 111 V N 1.365 121.317 119.914 0.062 0.000 2.231 111 V HA -0.338 3.785 4.120 0.006 0.000 0.250 111 V C 2.240 178.424 176.094 0.150 0.000 1.058 111 V CA 2.390 64.752 62.300 0.103 0.000 1.022 111 V CB -0.618 31.233 31.823 0.048 0.000 0.640 111 V HN 0.323 nan 8.190 nan 0.000 0.445 112 K N 0.951 121.406 120.400 0.091 0.000 1.991 112 K HA -0.147 4.177 4.320 0.006 0.000 0.212 112 K C -0.091 176.556 176.600 0.079 0.000 1.049 112 K CA 2.143 58.472 56.287 0.070 0.000 0.932 112 K CB -1.684 30.843 32.500 0.045 0.000 0.717 112 K HN 0.368 nan 8.250 nan 0.000 0.441 113 P HA -0.125 nan 4.420 nan 0.000 0.215 113 P C 1.195 178.563 177.300 0.113 0.000 1.157 113 P CA 1.162 64.316 63.100 0.090 0.000 0.874 113 P CB -0.168 31.591 31.700 0.098 0.000 0.790 114 F N -0.323 119.643 119.950 0.027 0.000 2.069 114 F HA -0.220 4.311 4.527 0.006 0.000 0.298 114 F C 2.070 177.882 175.800 0.020 0.000 1.113 114 F CA 1.773 59.791 58.000 0.031 0.000 1.214 114 F CB -0.759 38.248 39.000 0.012 0.000 0.978 114 F HN -0.235 nan 8.300 nan 0.000 0.474 115 M N 0.531 120.090 119.600 -0.068 0.000 2.159 115 M HA -0.144 4.340 4.480 0.006 0.000 0.263 115 M C 2.375 178.578 176.300 -0.161 0.000 1.063 115 M CA 2.102 57.295 55.300 -0.178 0.000 1.110 115 M CB -1.938 30.663 32.600 0.002 0.000 1.374 115 M HN 0.423 nan 8.290 nan 0.000 0.411 116 T N -2.058 112.449 114.554 -0.078 0.000 2.777 116 T HA -0.043 4.311 4.350 0.006 0.000 0.266 116 T C 1.995 176.654 174.700 -0.068 0.000 1.040 116 T CA 1.515 63.585 62.100 -0.051 0.000 1.141 116 T CB -1.167 67.692 68.868 -0.014 0.000 0.868 116 T HN 0.410 nan 8.240 nan 0.000 0.444 117 G N 1.288 110.036 108.800 -0.085 0.000 2.402 117 G HA2 0.102 4.066 3.960 0.006 0.000 0.216 117 G HA3 0.102 4.066 3.960 0.006 0.000 0.216 117 G C 1.948 176.794 174.900 -0.091 0.000 1.162 117 G CA 0.822 45.885 45.100 -0.062 0.000 0.777 117 G HN 0.737 nan 8.290 nan 0.000 0.539 118 A N 1.309 123.969 122.820 -0.266 0.000 1.908 118 A HA 0.213 4.536 4.320 0.006 0.000 0.218 118 A C 2.833 180.350 177.584 -0.112 0.000 1.181 118 A CA 2.359 54.234 52.037 -0.269 0.000 0.627 118 A CB -0.874 17.727 19.000 -0.665 0.000 0.818 118 A HN 0.815 nan 8.150 nan 0.000 0.445 119 A N -0.138 122.612 122.820 -0.117 0.000 1.908 119 A HA -0.210 4.114 4.320 0.006 0.000 0.218 119 A C 1.962 179.550 177.584 0.007 0.000 1.181 119 A CA 1.732 53.739 52.037 -0.050 0.000 0.627 119 A CB -0.526 18.445 19.000 -0.048 0.000 0.818 119 A HN 0.658 nan 8.150 nan 0.000 0.445 120 E N -1.187 119.021 120.200 0.013 0.000 2.072 120 E HA -0.206 4.147 4.350 0.006 0.000 0.190 120 E C 2.237 178.899 176.600 0.105 0.000 0.982 120 E CA 1.229 57.658 56.400 0.049 0.000 0.803 120 E CB -0.187 29.531 29.700 0.029 0.000 0.755 120 E HN 0.652 nan 8.360 nan 0.000 0.453 121 Q N 1.190 121.055 119.800 0.109 0.000 2.124 121 Q HA -0.113 4.230 4.340 0.006 0.000 0.202 121 Q C 1.946 178.095 176.000 0.249 0.000 0.977 121 Q CA 1.171 57.087 55.803 0.187 0.000 0.850 121 Q CB -0.155 28.712 28.738 0.215 0.000 0.901 121 Q HN 0.296 nan 8.270 nan 0.000 0.429 122 I N -0.016 120.667 120.570 0.189 0.000 2.179 122 I HA -0.286 3.888 4.170 0.006 0.000 0.242 122 I C 1.993 178.218 176.117 0.180 0.000 1.088 122 I CA 0.998 62.414 61.300 0.194 0.000 1.357 122 I CB -0.256 37.802 38.000 0.097 0.000 1.051 122 I HN 0.096 nan 8.210 nan 0.000 0.409 123 K N -0.028 120.455 120.400 0.139 0.000 2.063 123 K HA -0.253 4.071 4.320 0.006 0.000 0.208 123 K C 2.045 178.739 176.600 0.157 0.000 1.048 123 K CA 1.673 58.032 56.287 0.120 0.000 0.928 123 K CB -0.837 31.719 32.500 0.094 0.000 0.713 123 K HN 0.429 nan 8.250 nan 0.000 0.442 124 H N 1.266 120.402 119.070 0.111 0.000 2.270 124 H HA -0.033 4.527 4.556 0.006 0.000 0.299 124 H C 1.931 177.374 175.328 0.191 0.000 1.077 124 H CA 1.727 57.851 56.048 0.127 0.000 1.294 124 H CB -0.085 29.745 29.762 0.114 0.000 1.371 124 H HN -0.047 nan 8.280 nan 0.000 0.491 125 I N 0.633 121.307 120.570 0.174 0.000 2.151 125 I HA -0.286 3.888 4.170 0.006 0.000 0.243 125 I C 2.600 178.869 176.117 0.254 0.000 1.080 125 I CA 1.311 62.739 61.300 0.215 0.000 1.339 125 I CB -1.268 36.873 38.000 0.234 0.000 1.039 125 I HN 0.383 nan 8.210 nan 0.000 0.409 126 L N 0.565 121.916 121.223 0.215 0.000 2.046 126 L HA -0.177 4.167 4.340 0.006 0.000 0.208 126 L C 2.613 179.551 176.870 0.115 0.000 1.077 126 L CA 1.392 56.328 54.840 0.160 0.000 0.747 126 L CB -0.677 41.431 42.059 0.083 0.000 0.896 126 L HN 0.210 nan 8.230 nan 0.000 0.432 127 A N -0.647 122.209 122.820 0.060 0.000 2.168 127 A HA -0.067 4.257 4.320 0.006 0.000 0.215 127 A C 1.204 178.788 177.584 -0.001 0.000 1.152 127 A CA 0.992 53.044 52.037 0.025 0.000 0.716 127 A CB -0.228 18.780 19.000 0.014 0.000 0.794 127 A HN 0.493 nan 8.150 nan 0.000 0.465 128 N N -1.473 117.218 118.700 -0.014 0.000 2.451 128 N HA 0.114 4.858 4.740 0.006 0.000 0.271 128 N C 0.304 175.796 175.510 -0.029 0.000 1.410 128 N CA -0.294 52.699 53.050 -0.095 0.000 0.884 128 N CB 0.247 38.571 38.487 -0.270 0.000 1.332 128 N HN 0.295 nan 8.380 nan 0.000 0.498 129 F N 2.476 122.414 119.950 -0.020 0.000 2.063 129 F HA -0.211 4.322 4.527 0.009 0.000 0.298 129 F C 2.020 177.836 175.800 0.027 0.000 1.109 129 F CA 1.768 59.810 58.000 0.071 0.000 1.212 129 F CB 0.213 39.250 39.000 0.061 0.000 0.973 129 F HN -0.126 nan 8.300 nan 0.000 0.480 130 K N 0.641 121.009 120.400 -0.053 0.000 2.515 130 K HA -0.086 4.238 4.320 0.006 0.000 0.196 130 K C 1.457 177.885 176.600 -0.287 0.000 1.038 130 K CA 0.935 57.120 56.287 -0.170 0.000 0.967 130 K CB -0.733 31.737 32.500 -0.049 0.000 0.780 130 K HN 0.502 nan 8.250 nan 0.000 0.483 131 N N -0.998 117.431 118.700 -0.451 0.000 2.457 131 N HA -0.062 4.681 4.740 0.006 0.000 0.180 131 N C -0.446 174.645 175.510 -0.698 0.000 1.050 131 N CA 0.280 52.966 53.050 -0.607 0.000 0.906 131 N CB 0.162 38.143 38.487 -0.843 0.000 0.968 131 N HN 0.079 nan 8.380 nan 0.000 0.445 132 Y N 0.858 120.895 120.300 -0.439 0.000 2.496 132 Y HA 0.389 4.942 4.550 0.004 0.000 0.331 132 Y C 0.181 175.579 175.900 -0.837 0.000 1.140 132 Y CA -0.823 56.879 58.100 -0.665 0.000 1.166 132 Y CB 0.887 38.796 38.460 -0.917 0.000 1.249 132 Y HN -0.216 nan 8.280 nan 0.000 0.479 133 Q N 1.015 120.489 119.800 -0.544 0.000 2.348 133 Q HA 0.564 4.908 4.340 0.006 0.000 0.271 133 Q C -1.761 173.808 176.000 -0.719 0.000 1.067 133 Q CA -0.846 54.670 55.803 -0.478 0.000 0.839 133 Q CB 1.978 30.669 28.738 -0.079 0.000 1.354 133 Q HN 0.537 nan 8.270 nan 0.000 0.447 134 F N 1.136 120.939 119.950 -0.245 0.000 2.495 134 F HA 0.562 5.091 4.527 0.003 0.000 0.327 134 F C -0.631 174.902 175.800 -0.446 0.000 1.103 134 F CA -0.617 57.275 58.000 -0.180 0.000 0.949 134 F CB 1.025 40.026 39.000 0.003 0.000 1.142 134 F HN 0.354 nan 8.300 nan 0.000 0.457 135 F N 3.180 123.190 119.950 0.099 0.000 2.556 135 F HA 0.655 5.182 4.527 -0.000 0.000 0.314 135 F C -0.440 175.419 175.800 0.099 0.000 1.106 135 F CA -0.912 57.129 58.000 0.068 0.000 0.911 135 F CB 2.027 41.024 39.000 -0.005 0.000 1.190 135 F HN 0.314 nan 8.300 nan 0.000 0.448 136 I N 0.777 121.497 120.570 0.250 0.000 2.957 136 I HA 0.795 4.969 4.170 0.006 0.000 0.310 136 I C 0.359 176.618 176.117 0.236 0.000 1.063 136 I CA -0.438 60.987 61.300 0.208 0.000 1.033 136 I CB 1.833 39.908 38.000 0.125 0.000 1.230 136 I HN 0.640 nan 8.210 nan 0.000 0.447 137 G N 2.317 111.251 108.800 0.223 0.000 2.664 137 G HA2 0.024 3.987 3.960 0.006 0.000 0.242 137 G HA3 0.024 3.987 3.960 0.006 0.000 0.242 137 G C 0.497 175.513 174.900 0.192 0.000 1.225 137 G CA -0.002 45.232 45.100 0.224 0.000 0.849 137 G HN 0.865 nan 8.290 nan 0.000 0.581 138 E N 0.112 120.431 120.200 0.199 0.000 2.209 138 E HA -0.180 4.174 4.350 0.006 0.000 0.196 138 E C 1.755 178.426 176.600 0.119 0.000 0.993 138 E CA 1.142 57.642 56.400 0.167 0.000 0.819 138 E CB 0.029 29.829 29.700 0.166 0.000 0.745 138 E HN 0.480 nan 8.360 nan 0.000 0.477 139 N N 0.231 119.001 118.700 0.118 0.000 2.459 139 N HA -0.077 4.667 4.740 0.006 0.000 0.181 139 N C 0.373 175.934 175.510 0.086 0.000 1.046 139 N CA 0.905 54.014 53.050 0.097 0.000 0.904 139 N CB -0.005 38.547 38.487 0.108 0.000 0.964 139 N HN 0.249 nan 8.380 nan 0.000 0.444 140 M N 0.179 119.836 119.600 0.095 0.000 2.393 140 M HA -0.218 4.266 4.480 0.006 0.000 0.201 140 M C -0.295 176.046 176.300 0.068 0.000 0.403 140 M CA 0.157 55.501 55.300 0.073 0.000 0.471 140 M CB -1.716 30.914 32.600 0.049 0.000 1.669 140 M HN 0.087 nan 8.290 nan 0.000 0.864 141 N N 2.701 121.455 118.700 0.090 0.000 2.420 141 N HA 0.154 4.897 4.740 0.006 0.000 0.262 141 N C -1.180 174.397 175.510 0.111 0.000 1.144 141 N CA -1.474 51.633 53.050 0.095 0.000 0.952 141 N CB 0.926 39.475 38.487 0.103 0.000 1.081 141 N HN 0.186 nan 8.380 nan 0.000 0.480 142 P HA -0.095 nan 4.420 nan 0.000 0.223 142 P C -0.139 177.308 177.300 0.245 0.000 1.144 142 P CA 1.069 64.242 63.100 0.122 0.000 0.783 142 P CB 0.490 32.241 31.700 0.085 0.000 0.771 143 D N -0.502 120.034 120.400 0.227 0.000 2.349 143 D HA 0.109 4.753 4.640 0.006 0.000 0.214 143 D C 1.434 177.950 176.300 0.360 0.000 1.063 143 D CA 0.218 54.390 54.000 0.286 0.000 0.847 143 D CB 0.058 40.959 40.800 0.169 0.000 0.933 143 D HN 0.140 nan 8.370 nan 0.000 0.513 144 G N 0.519 109.496 108.800 0.295 0.000 2.621 144 G HA2 0.274 4.238 3.960 0.006 0.000 0.271 144 G HA3 0.274 4.238 3.960 0.006 0.000 0.271 144 G C 0.146 175.220 174.900 0.289 0.000 1.236 144 G CA -0.560 44.712 45.100 0.288 0.000 0.958 144 G HN 0.064 nan 8.290 nan 0.000 0.512 145 M N -0.074 119.665 119.600 0.232 0.000 2.243 145 M HA 0.360 4.844 4.480 0.006 0.000 0.341 145 M C -0.892 175.471 176.300 0.106 0.000 1.130 145 M CA -0.099 55.195 55.300 -0.010 0.000 1.162 145 M CB 0.864 33.623 32.600 0.264 0.000 1.497 145 M HN 0.108 nan 8.290 nan 0.000 0.456 146 V N 4.888 124.856 119.914 0.090 0.000 2.350 146 V HA 0.506 4.630 4.120 0.006 0.000 0.285 146 V C 0.137 176.303 176.094 0.119 0.000 1.014 146 V CA -0.843 61.546 62.300 0.149 0.000 0.831 146 V CB 0.797 32.692 31.823 0.120 0.000 1.000 146 V HN 0.984 nan 8.190 nan 0.000 0.433 147 A N 5.959 128.785 122.820 0.010 0.000 2.371 147 A HA 0.732 5.056 4.320 0.006 0.000 0.257 147 A C -0.665 176.760 177.584 -0.264 0.000 1.089 147 A CA -0.271 51.546 52.037 -0.366 0.000 0.794 147 A CB 0.321 18.834 19.000 -0.810 0.000 1.029 147 A HN 0.615 nan 8.150 nan 0.000 0.488 148 L N 1.908 122.858 121.223 -0.455 0.000 2.295 148 L HA 0.514 4.857 4.340 0.006 0.000 0.285 148 L C -0.258 176.362 176.870 -0.418 0.000 1.035 148 L CA -0.323 54.236 54.840 -0.468 0.000 0.806 148 L CB 1.122 42.746 42.059 -0.726 0.000 1.214 148 L HN 0.668 nan 8.230 nan 0.000 0.426 149 L N 3.654 124.704 121.223 -0.289 0.000 2.322 149 L HA 0.746 5.089 4.340 0.006 0.000 0.281 149 L C -0.844 175.813 176.870 -0.355 0.000 1.014 149 L CA 0.280 54.909 54.840 -0.351 0.000 0.815 149 L CB 1.392 43.346 42.059 -0.174 0.000 1.247 149 L HN 0.633 nan 8.230 nan 0.000 0.421 150 D N 2.347 122.348 120.400 -0.664 0.000 2.626 150 D HA 0.443 5.087 4.640 0.006 0.000 0.278 150 D C -1.700 174.105 176.300 -0.826 0.000 1.211 150 D CA -0.138 53.514 54.000 -0.580 0.000 0.903 150 D CB 1.342 41.826 40.800 -0.526 0.000 1.408 150 D HN 0.352 nan 8.370 nan 0.000 0.454 151 Y N 0.011 120.138 120.300 -0.289 0.000 2.562 151 Y HA 0.529 5.081 4.550 0.004 0.000 0.343 151 Y C 1.106 177.120 175.900 0.189 0.000 1.025 151 Y CA -0.910 57.156 58.100 -0.056 0.000 1.082 151 Y CB 1.169 39.595 38.460 -0.058 0.000 1.264 151 Y HN 0.036 nan 8.280 nan 0.000 0.478 152 R N 0.672 121.388 120.500 0.360 0.000 2.783 152 R HA 0.081 4.425 4.340 0.006 0.000 0.276 152 R C 1.120 177.510 176.300 0.149 0.000 1.223 152 R CA -0.228 56.011 56.100 0.232 0.000 1.173 152 R CB 0.233 30.608 30.300 0.126 0.000 1.157 152 R HN 0.744 nan 8.270 nan 0.000 0.600 153 E N 1.360 121.608 120.200 0.079 0.000 2.058 153 E HA -0.211 4.142 4.350 0.006 0.000 0.194 153 E C 1.238 177.862 176.600 0.040 0.000 0.997 153 E CA 2.005 58.433 56.400 0.047 0.000 0.801 153 E CB -0.738 28.974 29.700 0.021 0.000 0.746 153 E HN 0.681 nan 8.360 nan 0.000 0.450 154 D N 0.151 120.576 120.400 0.042 0.000 2.357 154 D HA -0.060 4.583 4.640 0.006 0.000 0.216 154 D C 1.316 177.633 176.300 0.029 0.000 0.973 154 D CA 1.193 55.212 54.000 0.030 0.000 0.912 154 D CB -0.517 40.303 40.800 0.033 0.000 0.900 154 D HN 0.311 nan 8.370 nan 0.000 0.501 155 G N -1.038 107.794 108.800 0.054 0.000 2.203 155 G HA2 -0.300 3.664 3.960 0.006 0.000 0.263 155 G HA3 -0.300 3.664 3.960 0.006 0.000 0.263 155 G C 0.807 175.701 174.900 -0.011 0.000 1.012 155 G CA 0.612 45.720 45.100 0.012 0.000 0.749 155 G HN 0.442 nan 8.290 nan 0.000 0.512 156 V N -1.069 118.905 119.914 0.100 0.000 3.250 156 V HA 0.273 4.396 4.120 0.006 0.000 0.240 156 V C 1.428 177.671 176.094 0.249 0.000 1.275 156 V CA 1.440 63.808 62.300 0.112 0.000 1.206 156 V CB 0.857 32.712 31.823 0.053 0.000 0.976 156 V HN 0.575 nan 8.190 nan 0.000 0.467 157 T N 4.938 119.618 114.554 0.210 0.000 2.729 157 T HA 0.323 4.677 4.350 0.006 0.000 0.296 157 T C -2.494 172.263 174.700 0.095 0.000 0.928 157 T CA -1.626 60.559 62.100 0.143 0.000 1.045 157 T CB 1.116 70.034 68.868 0.083 0.000 0.902 157 T HN 0.178 nan 8.240 nan 0.000 0.500 158 P HA 0.324 nan 4.420 nan 0.000 0.281 158 P C -1.591 175.554 177.300 -0.259 0.000 1.249 158 P CA -0.420 62.334 63.100 -0.578 0.000 0.810 158 P CB 0.583 31.853 31.700 -0.717 0.000 1.008 159 Y N -0.915 119.136 120.300 -0.414 0.000 2.544 159 Y HA 0.706 5.262 4.550 0.009 0.000 0.342 159 Y C -1.114 174.590 175.900 -0.326 0.000 1.062 159 Y CA -1.405 56.514 58.100 -0.302 0.000 1.023 159 Y CB 1.349 39.686 38.460 -0.206 0.000 1.308 159 Y HN 0.147 nan 8.280 nan 0.000 0.457 160 M N 4.548 124.013 119.600 -0.226 0.000 2.456 160 M HA 0.592 5.076 4.480 0.006 0.000 0.324 160 M C -1.263 174.865 176.300 -0.287 0.000 1.124 160 M CA -0.708 54.362 55.300 -0.385 0.000 0.959 160 M CB 2.566 34.886 32.600 -0.467 0.000 1.692 160 M HN 0.666 nan 8.290 nan 0.000 0.444 161 I N 2.230 122.528 120.570 -0.453 0.000 2.354 161 I HA 0.498 4.672 4.170 0.006 0.000 0.292 161 I C -1.204 174.565 176.117 -0.580 0.000 0.989 161 I CA -0.372 60.723 61.300 -0.342 0.000 1.188 161 I CB 1.010 38.836 38.000 -0.291 0.000 1.342 161 I HN 0.479 nan 8.210 nan 0.000 0.457 162 F N 4.495 124.302 119.950 -0.238 0.000 2.579 162 F HA 0.513 5.043 4.527 0.006 0.000 0.324 162 F C -0.355 175.371 175.800 -0.123 0.000 1.058 162 F CA -0.732 57.209 58.000 -0.097 0.000 0.944 162 F CB 1.312 40.374 39.000 0.102 0.000 1.245 162 F HN 0.132 nan 8.300 nan 0.000 0.477 163 F N 1.920 122.086 119.950 0.361 0.000 2.421 163 F HA 0.285 4.815 4.527 0.006 0.000 0.358 163 F C 1.480 177.482 175.800 0.336 0.000 1.115 163 F CA -0.399 57.802 58.000 0.335 0.000 1.160 163 F CB 1.236 40.484 39.000 0.413 0.000 1.123 163 F HN 0.527 nan 8.300 nan 0.000 0.508 164 K N 2.002 122.651 120.400 0.415 0.000 2.032 164 K HA -0.195 4.129 4.320 0.006 0.000 0.209 164 K C 1.128 177.902 176.600 0.289 0.000 1.048 164 K CA 1.874 58.355 56.287 0.323 0.000 0.927 164 K CB 0.024 32.673 32.500 0.248 0.000 0.712 164 K HN 0.621 nan 8.250 nan 0.000 0.441 165 D N -0.663 119.916 120.400 0.298 0.000 2.350 165 D HA -0.082 4.561 4.640 0.006 0.000 0.216 165 D C 1.358 177.701 176.300 0.071 0.000 0.968 165 D CA 0.967 55.040 54.000 0.121 0.000 0.894 165 D CB 0.144 40.933 40.800 -0.018 0.000 0.909 165 D HN 0.457 nan 8.370 nan 0.000 0.520 166 G N 0.026 108.972 108.800 0.242 0.000 3.141 166 G HA2 0.288 4.251 3.960 0.006 0.000 0.218 166 G HA3 0.288 4.251 3.960 0.006 0.000 0.218 166 G C 0.511 175.552 174.900 0.235 0.000 1.170 166 G CA -0.110 45.135 45.100 0.242 0.000 0.769 166 G HN 0.102 nan 8.290 nan 0.000 0.546 167 L N 0.236 121.580 121.223 0.203 0.000 2.323 167 L HA 0.579 4.923 4.340 0.006 0.000 0.265 167 L C -0.676 176.245 176.870 0.084 0.000 1.012 167 L CA -1.127 53.812 54.840 0.165 0.000 0.820 167 L CB 2.364 44.564 42.059 0.234 0.000 1.334 167 L HN 0.199 nan 8.230 nan 0.000 0.427 168 E N 1.831 122.046 120.200 0.026 0.000 2.248 168 E HA 0.595 4.949 4.350 0.006 0.000 0.267 168 E C -1.393 175.122 176.600 -0.142 0.000 0.877 168 E CA -0.807 55.574 56.400 -0.033 0.000 0.759 168 E CB 2.394 32.087 29.700 -0.013 0.000 1.182 168 E HN 0.420 nan 8.360 nan 0.000 0.418 169 M N 2.130 121.603 119.600 -0.213 0.000 2.277 169 M HA 0.294 4.778 4.480 0.006 0.000 0.350 169 M C -0.427 175.719 176.300 -0.256 0.000 1.180 169 M CA -0.135 54.925 55.300 -0.401 0.000 1.103 169 M CB 1.230 33.561 32.600 -0.448 0.000 1.577 169 M HN 0.495 nan 8.290 nan 0.000 0.459 170 E N 2.399 122.435 120.200 -0.273 0.000 2.246 170 E HA 0.339 4.693 4.350 0.006 0.000 0.266 170 E C -1.241 175.278 176.600 -0.134 0.000 0.880 170 E CA -1.110 55.197 56.400 -0.154 0.000 0.762 170 E CB 1.930 31.566 29.700 -0.107 0.000 1.180 170 E HN 0.326 nan 8.360 nan 0.000 0.416 171 K N 1.935 122.284 120.400 -0.084 0.000 2.322 171 K HA 0.356 4.680 4.320 0.006 0.000 0.283 171 K C 0.087 176.676 176.600 -0.018 0.000 1.042 171 K CA -0.245 56.014 56.287 -0.047 0.000 0.958 171 K CB 0.561 33.044 32.500 -0.029 0.000 0.984 171 K HN 0.763 nan 8.250 nan 0.000 0.473 172 C N 0.000 119.309 119.300 0.015 0.000 2.653 172 C HA 0.000 4.464 4.460 0.006 0.000 0.325 172 C CA 0.000 59.041 59.018 0.039 0.000 1.963 172 C CB 0.000 27.761 27.740 0.035 0.000 2.134 172 C HN 0.000 nan 8.230 nan 0.000 0.568