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 1jqu_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTLDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.267 176.300 -0.055 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.064 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 N N 0.138 118.807 118.700 -0.052 0.000 2.260 2 N HA 0.385 5.125 4.740 -0.000 0.000 0.293 2 N C 0.256 175.757 175.510 -0.015 0.000 1.058 2 N CA -0.774 52.274 53.050 -0.004 0.000 0.824 2 N CB 1.416 39.934 38.487 0.052 0.000 1.551 2 N HN 0.126 nan 8.380 nan 0.000 0.475 3 I N 2.176 122.757 120.570 0.018 0.000 2.300 3 I HA -0.208 3.962 4.170 -0.000 0.000 0.252 3 I C 1.107 177.281 176.117 0.096 0.000 1.119 3 I CA 1.409 62.726 61.300 0.028 0.000 1.384 3 I CB -0.338 37.725 38.000 0.105 0.000 1.062 3 I HN 0.705 nan 8.210 nan 0.000 0.426 4 F N 2.172 122.116 119.950 -0.011 0.000 2.126 4 F HA -0.245 4.281 4.527 -0.000 0.000 0.299 4 F C 2.315 177.933 175.800 -0.305 0.000 1.096 4 F CA 2.092 59.927 58.000 -0.276 0.000 1.255 4 F CB -0.348 38.493 39.000 -0.266 0.000 0.997 4 F HN 0.140 nan 8.300 nan 0.000 0.479 5 E N 0.007 120.094 120.200 -0.189 0.000 2.072 5 E HA -0.254 4.096 4.350 -0.000 0.000 0.191 5 E C 2.313 178.797 176.600 -0.194 0.000 0.985 5 E CA 1.471 57.741 56.400 -0.216 0.000 0.801 5 E CB -0.367 29.294 29.700 -0.065 0.000 0.750 5 E HN 0.553 nan 8.360 nan 0.000 0.452 6 M N 0.803 120.285 119.600 -0.196 0.000 2.163 6 M HA -0.269 4.211 4.480 -0.000 0.000 0.258 6 M C 2.008 178.284 176.300 -0.039 0.000 1.071 6 M CA 1.832 57.026 55.300 -0.177 0.000 1.093 6 M CB -0.178 32.206 32.600 -0.361 0.000 1.285 6 M HN 0.122 nan 8.290 nan 0.000 0.420 7 L N -0.388 120.741 121.223 -0.156 0.000 2.141 7 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 7 L C 2.882 179.619 176.870 -0.222 0.000 1.094 7 L CA 1.012 55.749 54.840 -0.172 0.000 0.763 7 L CB -0.845 41.075 42.059 -0.231 0.000 0.908 7 L HN 0.447 nan 8.230 nan 0.000 0.437 8 R N 0.593 120.833 120.500 -0.433 0.000 2.096 8 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 8 R C 2.091 178.267 176.300 -0.207 0.000 1.127 8 R CA 1.582 57.403 56.100 -0.465 0.000 0.968 8 R CB -0.071 29.794 30.300 -0.724 0.000 0.861 8 R HN 0.226 nan 8.270 nan 0.000 0.440 9 I N 1.527 122.027 120.570 -0.117 0.000 2.206 9 I HA -0.153 4.017 4.170 -0.000 0.000 0.239 9 I C 1.949 178.061 176.117 -0.008 0.000 1.078 9 I CA 1.096 62.380 61.300 -0.026 0.000 1.367 9 I CB -1.217 36.834 38.000 0.084 0.000 1.078 9 I HN 0.063 nan 8.210 nan 0.000 0.413 10 D N 0.933 121.359 120.400 0.042 0.000 2.120 10 D HA -0.128 4.512 4.640 -0.000 0.000 0.191 10 D C 0.732 177.062 176.300 0.049 0.000 0.994 10 D CA 1.117 55.151 54.000 0.058 0.000 0.838 10 D CB -0.246 40.617 40.800 0.106 0.000 0.976 10 D HN 0.331 nan 8.370 nan 0.000 0.447 11 E N 0.969 121.198 120.200 0.049 0.000 2.223 11 E HA 0.394 4.744 4.350 -0.000 0.000 0.282 11 E C 0.527 177.141 176.600 0.024 0.000 1.046 11 E CA -0.222 56.233 56.400 0.091 0.000 0.857 11 E CB 0.990 30.792 29.700 0.170 0.000 1.055 11 E HN 0.078 nan 8.360 nan 0.000 0.409 12 G N 2.225 111.034 108.800 0.016 0.000 2.636 12 G HA2 0.271 4.231 3.960 -0.000 0.000 0.246 12 G HA3 0.271 4.231 3.960 -0.000 0.000 0.246 12 G C -0.408 174.479 174.900 -0.021 0.000 1.216 12 G CA -0.527 44.550 45.100 -0.038 0.000 0.854 12 G HN 0.419 nan 8.290 nan 0.000 0.572 13 L N 0.343 121.538 121.223 -0.046 0.000 2.325 13 L HA 0.763 5.103 4.340 -0.000 0.000 0.279 13 L C -0.104 176.768 176.870 0.004 0.000 1.054 13 L CA -0.689 54.143 54.840 -0.013 0.000 0.804 13 L CB 1.184 43.217 42.059 -0.043 0.000 1.200 13 L HN 0.376 nan 8.230 nan 0.000 0.436 14 R N 4.036 124.578 120.500 0.070 0.000 2.808 14 R HA 0.492 4.832 4.340 -0.000 0.000 0.272 14 R C -0.145 176.225 176.300 0.116 0.000 0.995 14 R CA -0.595 55.553 56.100 0.080 0.000 0.917 14 R CB 1.651 32.036 30.300 0.141 0.000 1.217 14 R HN 0.813 nan 8.270 nan 0.000 0.471 15 L N 0.076 121.358 121.223 0.099 0.000 2.547 15 L HA 0.320 4.660 4.340 -0.000 0.000 0.218 15 L C 0.713 177.645 176.870 0.103 0.000 1.048 15 L CA 0.527 55.422 54.840 0.092 0.000 0.859 15 L CB 0.010 42.105 42.059 0.062 0.000 1.128 15 L HN 0.239 nan 8.230 nan 0.000 0.483 16 K N 1.067 121.533 120.400 0.111 0.000 2.399 16 K HA 0.462 4.782 4.320 -0.000 0.000 0.247 16 K C -0.539 176.164 176.600 0.172 0.000 1.036 16 K CA -0.963 55.392 56.287 0.113 0.000 0.977 16 K CB 1.053 33.610 32.500 0.095 0.000 1.272 16 K HN -0.177 nan 8.250 nan 0.000 0.501 17 I N -0.329 120.328 120.570 0.146 0.000 2.441 17 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 17 I C -0.330 175.960 176.117 0.288 0.000 1.049 17 I CA -0.577 60.823 61.300 0.167 0.000 1.381 17 I CB -0.468 37.550 38.000 0.030 0.000 1.409 17 I HN 0.452 nan 8.210 nan 0.000 0.523 18 Y N 2.067 122.486 120.300 0.198 0.000 2.534 18 Y HA 0.765 5.315 4.550 -0.000 0.000 0.345 18 Y C -0.790 175.218 175.900 0.180 0.000 1.031 18 Y CA -1.739 56.468 58.100 0.178 0.000 1.022 18 Y CB 1.303 39.830 38.460 0.112 0.000 1.292 18 Y HN 0.469 nan 8.280 nan 0.000 0.459 19 K N 4.539 125.001 120.400 0.103 0.000 2.312 19 K HA 0.113 4.433 4.320 -0.000 0.000 0.287 19 K C -0.039 176.558 176.600 -0.005 0.000 1.062 19 K CA -0.347 55.877 56.287 -0.106 0.000 0.934 19 K CB 0.377 32.799 32.500 -0.131 0.000 1.027 19 K HN 0.821 nan 8.250 nan 0.000 0.478 20 D N 1.622 121.933 120.400 -0.147 0.000 2.273 20 D HA -0.122 4.518 4.640 -0.000 0.000 0.247 20 D C 0.952 177.274 176.300 0.036 0.000 1.313 20 D CA 0.212 54.242 54.000 0.051 0.000 0.974 20 D CB 0.322 41.134 40.800 0.021 0.000 1.157 20 D HN 0.486 nan 8.370 nan 0.000 0.533 21 T N -1.513 113.069 114.554 0.047 0.000 2.699 21 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 21 T C 1.394 176.038 174.700 -0.093 0.000 1.036 21 T CA 2.217 64.317 62.100 -0.000 0.000 1.147 21 T CB -0.414 68.466 68.868 0.019 0.000 0.862 21 T HN 0.643 nan 8.240 nan 0.000 0.446 22 E N -0.557 119.519 120.200 -0.207 0.000 2.451 22 E HA 0.392 4.742 4.350 -0.000 0.000 0.194 22 E C 1.298 177.618 176.600 -0.466 0.000 1.027 22 E CA 0.371 56.565 56.400 -0.345 0.000 0.914 22 E CB -0.184 29.262 29.700 -0.424 0.000 1.054 22 E HN 0.535 nan 8.360 nan 0.000 0.461 23 G N 0.798 109.395 108.800 -0.339 0.000 2.175 23 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 23 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 23 G C -0.362 174.344 174.900 -0.323 0.000 0.982 23 G CA 0.116 45.026 45.100 -0.317 0.000 0.641 23 G HN 0.265 nan 8.290 nan 0.000 0.527 24 Y N 0.698 120.874 120.300 -0.207 0.000 2.465 24 Y HA 0.520 5.070 4.550 -0.000 0.000 0.331 24 Y C 1.007 176.758 175.900 -0.249 0.000 1.102 24 Y CA -1.496 56.481 58.100 -0.205 0.000 1.358 24 Y CB -0.093 38.292 38.460 -0.124 0.000 1.213 24 Y HN 0.195 nan 8.280 nan 0.000 0.525 25 Y N 1.604 121.918 120.300 0.023 0.000 2.610 25 Y HA 0.284 4.834 4.550 -0.000 0.000 0.332 25 Y C 1.014 176.807 175.900 -0.178 0.000 1.201 25 Y CA 0.285 58.330 58.100 -0.092 0.000 1.465 25 Y CB 0.538 38.972 38.460 -0.044 0.000 1.283 25 Y HN 0.649 nan 8.280 nan 0.000 0.563 26 T N 3.226 117.679 114.554 -0.168 0.000 2.792 26 T HA 0.766 5.116 4.350 -0.000 0.000 0.303 26 T C -1.422 173.202 174.700 -0.127 0.000 1.310 26 T CA -0.717 61.243 62.100 -0.234 0.000 1.007 26 T CB 1.346 70.006 68.868 -0.347 0.000 1.335 26 T HN 0.648 nan 8.240 nan 0.000 0.504 27 I N -0.123 120.535 120.570 0.145 0.000 3.149 27 I HA 0.559 4.729 4.170 -0.000 0.000 0.310 27 I C 1.111 177.435 176.117 0.345 0.000 1.343 27 I CA 0.424 61.906 61.300 0.304 0.000 0.955 27 I CB 1.352 39.492 38.000 0.232 0.000 1.309 27 I HN 1.249 nan 8.210 nan 0.000 0.478 28 G N 4.041 113.013 108.800 0.286 0.000 2.672 28 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.332 28 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.332 28 G C -0.173 174.876 174.900 0.248 0.000 1.213 28 G CA 0.788 46.024 45.100 0.227 0.000 0.980 28 G HN 0.606 nan 8.290 nan 0.000 0.548 29 I N 2.578 123.319 120.570 0.284 0.000 2.347 29 I HA 0.525 4.695 4.170 -0.000 0.000 0.283 29 I C 1.208 177.597 176.117 0.453 0.000 1.058 29 I CA 0.977 62.458 61.300 0.301 0.000 1.202 29 I CB 0.845 38.979 38.000 0.222 0.000 1.386 29 I HN 1.579 nan 8.210 nan 0.000 0.475 30 G N 4.051 113.099 108.800 0.413 0.000 2.421 30 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.300 30 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.300 30 G C 0.055 175.159 174.900 0.340 0.000 0.974 30 G CA 0.255 45.596 45.100 0.401 0.000 1.062 30 G HN 0.770 nan 8.290 nan 0.000 0.514 31 H N 0.189 119.379 119.070 0.201 0.000 2.640 31 H HA 0.528 5.084 4.556 -0.000 0.000 0.297 31 H C 0.558 175.913 175.328 0.045 0.000 1.073 31 H CA -1.179 54.934 56.048 0.110 0.000 1.305 31 H CB 0.579 30.419 29.762 0.129 0.000 1.404 31 H HN 0.210 nan 8.280 nan 0.000 0.459 32 L N 5.575 126.527 121.223 -0.451 0.000 2.426 32 L HA -0.013 4.327 4.340 -0.000 0.000 0.271 32 L C -0.270 176.243 176.870 -0.596 0.000 1.169 32 L CA 0.167 54.772 54.840 -0.391 0.000 0.836 32 L CB 0.639 42.534 42.059 -0.274 0.000 1.112 32 L HN 0.800 nan 8.230 nan 0.000 0.465 33 L N 2.695 123.745 121.223 -0.288 0.000 2.624 33 L HA 0.230 4.570 4.340 -0.000 0.000 0.222 33 L C 0.344 177.153 176.870 -0.102 0.000 1.046 33 L CA 0.588 55.324 54.840 -0.174 0.000 0.872 33 L CB 0.251 42.286 42.059 -0.040 0.000 1.190 33 L HN 0.822 nan 8.230 nan 0.000 0.487 34 T N -4.254 110.250 114.554 -0.083 0.000 3.003 34 T HA 0.247 4.597 4.350 -0.000 0.000 0.354 34 T C -0.017 174.604 174.700 -0.132 0.000 1.651 34 T CA -0.780 61.270 62.100 -0.083 0.000 1.103 34 T CB 1.516 70.389 68.868 0.009 0.000 1.450 34 T HN -0.177 nan 8.240 nan 0.000 0.484 35 K N 0.770 121.014 120.400 -0.260 0.000 2.404 35 K HA 0.271 4.591 4.320 -0.000 0.000 0.194 35 K C 0.422 177.039 176.600 0.029 0.000 1.023 35 K CA -0.053 56.002 56.287 -0.386 0.000 1.094 35 K CB 0.418 32.536 32.500 -0.636 0.000 0.841 35 K HN 0.680 nan 8.250 nan 0.000 0.523 36 S N 2.713 118.431 115.700 0.029 0.000 2.475 36 S HA 0.263 4.733 4.470 -0.000 0.000 0.281 36 S C -2.403 172.275 174.600 0.129 0.000 1.198 36 S CA -1.653 56.589 58.200 0.070 0.000 1.063 36 S CB 0.685 63.910 63.200 0.042 0.000 0.972 36 S HN 0.010 nan 8.310 nan 0.000 0.486 37 P HA 0.193 nan 4.420 nan 0.000 0.267 37 P C -0.559 176.858 177.300 0.196 0.000 1.328 37 P CA 0.325 63.499 63.100 0.123 0.000 0.990 37 P CB -0.072 31.661 31.700 0.056 0.000 1.168 38 S N 3.181 119.101 115.700 0.366 0.000 2.602 38 S HA 0.125 4.595 4.470 -0.000 0.000 0.301 38 S C 0.154 174.798 174.600 0.074 0.000 1.091 38 S CA -0.636 57.689 58.200 0.208 0.000 0.895 38 S CB 0.372 63.630 63.200 0.097 0.000 1.090 38 S HN 0.098 nan 8.310 nan 0.000 0.449 39 L N 4.341 125.514 121.223 -0.083 0.000 2.240 39 L HA 0.178 4.518 4.340 -0.000 0.000 0.211 39 L C 2.054 178.807 176.870 -0.195 0.000 1.106 39 L CA 1.392 56.017 54.840 -0.357 0.000 0.793 39 L CB -0.409 41.506 42.059 -0.240 0.000 0.927 39 L HN 0.724 nan 8.230 nan 0.000 0.446 40 N N 0.148 118.798 118.700 -0.083 0.000 2.006 40 N HA -0.193 4.547 4.740 -0.000 0.000 0.196 40 N C 1.892 177.374 175.510 -0.046 0.000 1.057 40 N CA 1.797 54.817 53.050 -0.050 0.000 0.853 40 N CB -0.739 37.737 38.487 -0.019 0.000 1.051 40 N HN 0.374 nan 8.380 nan 0.000 0.423 41 A N 0.832 123.638 122.820 -0.023 0.000 1.948 41 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 41 A C 2.313 179.881 177.584 -0.026 0.000 1.177 41 A CA 2.387 54.418 52.037 -0.010 0.000 0.636 41 A CB -0.943 18.067 19.000 0.015 0.000 0.815 41 A HN 0.391 nan 8.150 nan 0.000 0.449 42 A N -0.685 122.096 122.820 -0.067 0.000 1.968 42 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 42 A C 2.086 179.609 177.584 -0.102 0.000 1.169 42 A CA 1.653 53.625 52.037 -0.108 0.000 0.638 42 A CB -0.304 18.503 19.000 -0.321 0.000 0.812 42 A HN 0.560 nan 8.150 nan 0.000 0.446 43 K N 0.253 120.587 120.400 -0.109 0.000 2.167 43 K HA -0.041 4.279 4.320 -0.000 0.000 0.203 43 K C 2.199 178.781 176.600 -0.031 0.000 1.052 43 K CA 1.345 57.590 56.287 -0.070 0.000 0.956 43 K CB -0.016 32.440 32.500 -0.072 0.000 0.735 43 K HN 0.585 nan 8.250 nan 0.000 0.451 44 S N 1.119 116.803 115.700 -0.026 0.000 2.377 44 S HA -0.061 4.409 4.470 -0.000 0.000 0.223 44 S C 1.728 176.328 174.600 0.001 0.000 1.030 44 S CA 0.577 58.771 58.200 -0.010 0.000 0.970 44 S CB -0.154 63.040 63.200 -0.010 0.000 0.830 44 S HN 0.107 nan 8.310 nan 0.000 0.473 45 E N 1.372 121.573 120.200 0.001 0.000 2.267 45 E HA 0.057 4.407 4.350 -0.000 0.000 0.197 45 E C 1.656 178.282 176.600 0.044 0.000 0.998 45 E CA 0.557 56.968 56.400 0.019 0.000 0.830 45 E CB -0.377 29.329 29.700 0.011 0.000 0.751 45 E HN 0.502 nan 8.360 nan 0.000 0.491 46 L N -0.003 121.240 121.223 0.033 0.000 2.116 46 L HA -0.095 4.245 4.340 -0.000 0.000 0.200 46 L C 1.593 178.481 176.870 0.029 0.000 1.084 46 L CA 0.834 55.701 54.840 0.046 0.000 0.766 46 L CB -0.197 41.884 42.059 0.036 0.000 0.930 46 L HN 0.012 nan 8.230 nan 0.000 0.453 47 D N 0.302 120.711 120.400 0.015 0.000 2.220 47 D HA -0.281 4.359 4.640 -0.000 0.000 0.198 47 D C 1.887 178.194 176.300 0.012 0.000 1.001 47 D CA 1.499 55.505 54.000 0.010 0.000 0.875 47 D CB -0.048 40.754 40.800 0.003 0.000 0.921 47 D HN 0.358 nan 8.370 nan 0.000 0.454 48 K N 0.758 121.166 120.400 0.014 0.000 2.044 48 K HA 0.043 4.363 4.320 -0.000 0.000 0.204 48 K C 2.108 178.719 176.600 0.018 0.000 1.045 48 K CA 0.997 57.292 56.287 0.014 0.000 0.951 48 K CB -0.105 32.403 32.500 0.013 0.000 0.738 48 K HN -0.033 nan 8.250 nan 0.000 0.443 49 A N 1.183 124.022 122.820 0.033 0.000 2.076 49 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 49 A C 1.968 179.562 177.584 0.015 0.000 1.160 49 A CA 1.305 53.362 52.037 0.033 0.000 0.653 49 A CB -0.301 18.741 19.000 0.069 0.000 0.801 49 A HN 0.465 nan 8.150 nan 0.000 0.455 50 I N -4.223 116.357 120.570 0.017 0.000 3.673 50 I HA 0.211 4.381 4.170 -0.000 0.000 0.281 50 I C 1.846 177.969 176.117 0.010 0.000 1.182 50 I CA 1.126 62.433 61.300 0.011 0.000 1.391 50 I CB 0.845 38.855 38.000 0.016 0.000 1.383 50 I HN 0.405 nan 8.210 nan 0.000 0.456 51 G N 0.637 109.443 108.800 0.009 0.000 4.130 51 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.162 51 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.162 51 G C 0.563 175.468 174.900 0.007 0.000 1.099 51 G CA -0.442 44.663 45.100 0.008 0.000 0.889 51 G HN 0.137 nan 8.290 nan 0.000 0.547 52 R N 1.593 122.098 120.500 0.008 0.000 3.688 52 R HA 0.135 4.475 4.340 -0.000 0.000 0.194 52 R C 0.476 176.780 176.300 0.007 0.000 1.677 52 R CA 0.500 56.605 56.100 0.007 0.000 1.351 52 R CB -1.223 29.082 30.300 0.008 0.000 1.338 52 R HN 0.211 nan 8.270 nan 0.000 0.731 53 N N 0.853 119.557 118.700 0.006 0.000 2.686 53 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 53 N C -0.860 174.653 175.510 0.005 0.000 1.082 53 N CA 1.454 54.507 53.050 0.004 0.000 0.725 53 N CB -0.887 37.602 38.487 0.003 0.000 1.009 53 N HN 0.790 nan 8.380 nan 0.000 0.545 54 T N -2.655 111.903 114.554 0.008 0.000 2.754 54 T HA 0.155 4.505 4.350 -0.000 0.000 0.282 54 T C 1.188 175.890 174.700 0.004 0.000 0.923 54 T CA -0.384 61.722 62.100 0.010 0.000 1.164 54 T CB 0.662 69.540 68.868 0.017 0.000 0.873 54 T HN 0.153 nan 8.240 nan 0.000 0.537 55 N N 3.001 121.702 118.700 0.000 0.000 2.396 55 N HA 0.111 4.851 4.740 -0.000 0.000 0.180 55 N C 1.684 177.184 175.510 -0.018 0.000 1.028 55 N CA 1.214 54.259 53.050 -0.009 0.000 0.893 55 N CB 0.046 38.527 38.487 -0.011 0.000 0.967 55 N HN 0.913 nan 8.380 nan 0.000 0.440 56 G N -1.444 107.354 108.800 -0.005 0.000 3.079 56 G HA2 0.067 4.027 3.960 -0.000 0.000 0.157 56 G HA3 0.067 4.027 3.960 -0.000 0.000 0.157 56 G C -0.204 174.710 174.900 0.024 0.000 1.447 56 G CA -0.108 44.990 45.100 -0.004 0.000 0.753 56 G HN 0.105 nan 8.290 nan 0.000 0.989 57 V N 2.255 122.184 119.914 0.027 0.000 2.997 57 V HA 0.843 4.963 4.120 -0.000 0.000 0.311 57 V C -0.163 175.955 176.094 0.040 0.000 1.066 57 V CA -0.384 61.939 62.300 0.038 0.000 1.039 57 V CB 1.705 33.546 31.823 0.031 0.000 1.081 57 V HN 0.552 nan 8.190 nan 0.000 0.467 58 I N 0.828 121.426 120.570 0.047 0.000 3.021 58 I HA 0.598 4.768 4.170 -0.000 0.000 0.305 58 I C -0.260 175.884 176.117 0.046 0.000 1.434 58 I CA -0.656 60.671 61.300 0.046 0.000 0.969 58 I CB 2.030 40.063 38.000 0.055 0.000 1.328 58 I HN 0.615 nan 8.210 nan 0.000 0.486 59 T N 0.642 115.220 114.554 0.041 0.000 2.914 59 T HA 0.407 4.757 4.350 -0.000 0.000 0.313 59 T C 0.704 175.434 174.700 0.049 0.000 1.137 59 T CA -0.645 61.478 62.100 0.039 0.000 0.946 59 T CB 0.582 69.468 68.868 0.029 0.000 1.558 59 T HN 0.708 nan 8.240 nan 0.000 0.565 60 K N 0.422 120.850 120.400 0.046 0.000 2.379 60 K HA 0.066 4.386 4.320 -0.000 0.000 0.194 60 K C 1.138 177.775 176.600 0.061 0.000 1.031 60 K CA 0.463 56.787 56.287 0.061 0.000 1.037 60 K CB 0.136 32.669 32.500 0.054 0.000 0.824 60 K HN 0.510 nan 8.250 nan 0.000 0.516 61 D N 1.524 121.948 120.400 0.039 0.000 2.240 61 D HA -0.077 4.563 4.640 -0.000 0.000 0.206 61 D C 1.459 177.778 176.300 0.032 0.000 0.963 61 D CA 0.763 54.777 54.000 0.023 0.000 0.863 61 D CB 0.234 41.039 40.800 0.009 0.000 0.973 61 D HN 0.324 nan 8.370 nan 0.000 0.501 62 E N 1.721 121.945 120.200 0.040 0.000 2.112 62 E HA 0.003 4.353 4.350 -0.000 0.000 0.190 62 E C 2.249 178.885 176.600 0.060 0.000 0.979 62 E CA 0.499 56.922 56.400 0.039 0.000 0.814 62 E CB -0.024 29.696 29.700 0.033 0.000 0.762 62 E HN 0.119 nan 8.360 nan 0.000 0.460 63 A N 2.432 125.301 122.820 0.083 0.000 1.865 63 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 63 A C 2.156 179.850 177.584 0.183 0.000 1.191 63 A CA 1.562 53.673 52.037 0.123 0.000 0.623 63 A CB -0.548 18.529 19.000 0.129 0.000 0.826 63 A HN 0.145 nan 8.150 nan 0.000 0.444 64 E N -0.305 120.001 120.200 0.176 0.000 2.160 64 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 64 E C 2.042 178.743 176.600 0.170 0.000 0.991 64 E CA 1.465 57.981 56.400 0.193 0.000 0.810 64 E CB -0.126 29.582 29.700 0.014 0.000 0.742 64 E HN 0.666 nan 8.360 nan 0.000 0.466 65 K N 0.302 120.764 120.400 0.104 0.000 1.973 65 K HA -0.178 4.142 4.320 -0.000 0.000 0.212 65 K C 2.348 179.007 176.600 0.099 0.000 1.047 65 K CA 1.124 57.456 56.287 0.076 0.000 0.937 65 K CB -0.161 32.360 32.500 0.035 0.000 0.721 65 K HN -0.001 nan 8.250 nan 0.000 0.440 66 L N 0.655 121.913 121.223 0.059 0.000 2.051 66 L HA -0.209 4.131 4.340 -0.000 0.000 0.214 66 L C 2.336 179.264 176.870 0.097 0.000 1.076 66 L CA 1.715 56.541 54.840 -0.023 0.000 0.758 66 L CB -0.659 41.261 42.059 -0.232 0.000 0.890 66 L HN 0.286 nan 8.230 nan 0.000 0.433 67 F N 0.661 120.678 119.950 0.112 0.000 2.102 67 F HA -0.238 4.289 4.527 0.000 0.000 0.298 67 F C 2.222 178.162 175.800 0.235 0.000 1.105 67 F CA 1.913 60.066 58.000 0.255 0.000 1.239 67 F CB -0.462 38.758 39.000 0.368 0.000 0.991 67 F HN 0.125 nan 8.300 nan 0.000 0.474 68 N N 0.369 119.311 118.700 0.404 0.000 2.104 68 N HA -0.225 4.515 4.740 -0.000 0.000 0.190 68 N C 1.789 177.322 175.510 0.038 0.000 1.024 68 N CA 1.997 55.171 53.050 0.206 0.000 0.853 68 N CB -0.352 38.244 38.487 0.182 0.000 1.008 68 N HN 0.554 nan 8.380 nan 0.000 0.424 69 Q N 0.184 120.005 119.800 0.034 0.000 2.049 69 Q HA -0.103 4.237 4.340 -0.000 0.000 0.198 69 Q C 1.080 177.056 176.000 -0.039 0.000 0.971 69 Q CA 1.279 57.080 55.803 -0.005 0.000 0.833 69 Q CB -0.353 28.381 28.738 -0.006 0.000 0.896 69 Q HN 0.361 nan 8.270 nan 0.000 0.434 70 D N 0.914 121.282 120.400 -0.053 0.000 2.116 70 D HA -0.155 4.485 4.640 -0.000 0.000 0.193 70 D C 1.980 178.195 176.300 -0.142 0.000 0.998 70 D CA 1.256 55.194 54.000 -0.103 0.000 0.836 70 D CB 0.065 40.827 40.800 -0.063 0.000 0.951 70 D HN -0.000 nan 8.370 nan 0.000 0.449 71 V N 0.822 120.631 119.914 -0.176 0.000 2.237 71 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 71 V C 1.828 177.908 176.094 -0.022 0.000 1.046 71 V CA 1.888 64.137 62.300 -0.086 0.000 1.007 71 V CB -0.454 31.225 31.823 -0.239 0.000 0.638 71 V HN 0.249 nan 8.190 nan 0.000 0.445 72 D N 0.326 120.707 120.400 -0.031 0.000 2.133 72 D HA -0.202 4.438 4.640 -0.000 0.000 0.195 72 D C 2.185 178.471 176.300 -0.023 0.000 0.997 72 D CA 1.742 55.734 54.000 -0.013 0.000 0.840 72 D CB -0.194 40.601 40.800 -0.010 0.000 0.947 72 D HN 0.468 nan 8.370 nan 0.000 0.452 73 A N 1.485 124.282 122.820 -0.038 0.000 1.865 73 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 73 A C 2.389 179.945 177.584 -0.046 0.000 1.191 73 A CA 2.442 54.453 52.037 -0.045 0.000 0.623 73 A CB -0.794 18.173 19.000 -0.056 0.000 0.826 73 A HN 0.261 nan 8.150 nan 0.000 0.444 74 A N -1.118 121.668 122.820 -0.057 0.000 2.067 74 A HA 0.092 4.412 4.320 -0.000 0.000 0.219 74 A C 2.212 179.806 177.584 0.016 0.000 1.158 74 A CA 1.478 53.494 52.037 -0.036 0.000 0.661 74 A CB -0.776 18.191 19.000 -0.054 0.000 0.801 74 A HN 0.493 nan 8.150 nan 0.000 0.452 75 V N -0.176 119.751 119.914 0.022 0.000 2.427 75 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 75 V C 2.589 178.654 176.094 -0.048 0.000 1.051 75 V CA 2.094 64.407 62.300 0.021 0.000 1.048 75 V CB -0.609 31.224 31.823 0.016 0.000 0.666 75 V HN 0.595 nan 8.190 nan 0.000 0.456 76 R N -0.316 120.157 120.500 -0.045 0.000 2.083 76 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 76 R C 2.370 178.644 176.300 -0.043 0.000 1.137 76 R CA 1.559 57.626 56.100 -0.054 0.000 0.951 76 R CB -1.015 29.261 30.300 -0.041 0.000 0.851 76 R HN 0.616 nan 8.270 nan 0.000 0.434 77 G N 1.198 109.983 108.800 -0.025 0.000 2.505 77 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 77 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 77 G C 1.405 176.305 174.900 -0.000 0.000 1.145 77 G CA 1.110 46.202 45.100 -0.013 0.000 0.761 77 G HN 0.225 nan 8.290 nan 0.000 0.571 78 I N 0.346 120.924 120.570 0.013 0.000 2.286 78 I HA -0.074 4.096 4.170 -0.000 0.000 0.245 78 I C 2.569 178.682 176.117 -0.006 0.000 1.104 78 I CA 0.596 61.921 61.300 0.041 0.000 1.397 78 I CB -0.139 37.941 38.000 0.133 0.000 1.072 78 I HN 0.122 nan 8.210 nan 0.000 0.417 79 L N -0.315 120.864 121.223 -0.074 0.000 2.141 79 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 79 L C 2.399 179.241 176.870 -0.047 0.000 1.094 79 L CA 0.964 55.749 54.840 -0.092 0.000 0.763 79 L CB -0.613 41.361 42.059 -0.142 0.000 0.908 79 L HN 0.072 nan 8.230 nan 0.000 0.437 80 R N -0.102 120.376 120.500 -0.036 0.000 2.200 80 R HA 0.079 4.419 4.340 -0.000 0.000 0.208 80 R C 0.781 177.075 176.300 -0.011 0.000 1.033 80 R CA 0.047 56.133 56.100 -0.024 0.000 1.000 80 R CB -0.963 29.323 30.300 -0.024 0.000 0.906 80 R HN 0.277 nan 8.270 nan 0.000 0.462 81 N N 0.878 119.576 118.700 -0.003 0.000 2.475 81 N HA 0.027 4.767 4.740 -0.000 0.000 0.267 81 N C 0.780 176.297 175.510 0.012 0.000 1.169 81 N CA 0.536 53.591 53.050 0.009 0.000 0.947 81 N CB 1.399 39.899 38.487 0.021 0.000 1.061 81 N HN 0.080 nan 8.380 nan 0.000 0.466 82 A N 4.832 127.657 122.820 0.010 0.000 1.884 82 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 82 A C 0.896 178.490 177.584 0.017 0.000 1.197 82 A CA 1.662 53.705 52.037 0.010 0.000 0.637 82 A CB -0.114 18.890 19.000 0.007 0.000 0.827 82 A HN 0.704 nan 8.150 nan 0.000 0.450 83 K N -0.535 119.879 120.400 0.022 0.000 3.147 83 K HA 0.627 4.947 4.320 -0.000 0.000 0.214 83 K C 0.092 176.716 176.600 0.040 0.000 1.221 83 K CA 0.081 56.385 56.287 0.028 0.000 1.117 83 K CB 0.575 33.091 32.500 0.027 0.000 1.278 83 K HN 0.434 nan 8.250 nan 0.000 0.479 84 L N -1.072 120.180 121.223 0.048 0.000 2.249 84 L HA 0.120 4.460 4.340 -0.000 0.000 0.204 84 L C 1.770 178.701 176.870 0.103 0.000 1.135 84 L CA -0.163 54.722 54.840 0.076 0.000 1.070 84 L CB -0.138 41.965 42.059 0.074 0.000 2.194 84 L HN 0.108 nan 8.230 nan 0.000 0.504 85 K N 1.648 122.089 120.400 0.067 0.000 2.059 85 K HA -0.166 4.154 4.320 -0.000 0.000 0.212 85 K C -0.732 175.916 176.600 0.080 0.000 1.050 85 K CA 2.349 58.668 56.287 0.054 0.000 0.927 85 K CB -1.166 31.340 32.500 0.009 0.000 0.714 85 K HN 0.191 nan 8.250 nan 0.000 0.447 86 P HA -0.133 nan 4.420 nan 0.000 0.214 86 P C 1.731 179.072 177.300 0.068 0.000 1.163 86 P CA 1.606 64.735 63.100 0.049 0.000 0.883 86 P CB -0.293 31.424 31.700 0.029 0.000 0.788 87 V N -0.473 119.485 119.914 0.073 0.000 2.214 87 V HA -0.303 3.817 4.120 -0.000 0.000 0.245 87 V C 2.646 178.812 176.094 0.121 0.000 1.047 87 V CA 2.079 64.422 62.300 0.072 0.000 0.998 87 V CB -2.252 29.605 31.823 0.057 0.000 0.633 87 V HN -0.076 nan 8.190 nan 0.000 0.446 88 Y N 3.006 123.332 120.300 0.042 0.000 2.024 88 Y HA -0.444 4.106 4.550 -0.000 0.000 0.257 88 Y C 2.327 178.258 175.900 0.053 0.000 1.233 88 Y CA 2.496 60.629 58.100 0.055 0.000 1.087 88 Y CB -1.014 37.472 38.460 0.044 0.000 0.905 88 Y HN 0.631 nan 8.280 nan 0.000 0.503 89 D N -1.423 119.204 120.400 0.377 0.000 2.117 89 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 89 D C 2.244 178.614 176.300 0.118 0.000 0.987 89 D CA 1.445 55.592 54.000 0.244 0.000 0.829 89 D CB -0.816 40.078 40.800 0.156 0.000 0.961 89 D HN 0.305 nan 8.370 nan 0.000 0.460 90 S N -0.793 114.958 115.700 0.084 0.000 2.462 90 S HA -0.083 4.387 4.470 -0.000 0.000 0.243 90 S C 0.769 175.391 174.600 0.038 0.000 1.003 90 S CA 0.265 58.486 58.200 0.034 0.000 0.970 90 S CB -0.424 62.782 63.200 0.009 0.000 0.762 90 S HN 0.166 nan 8.310 nan 0.000 0.510 91 L N 1.265 122.519 121.223 0.051 0.000 2.431 91 L HA 0.411 4.751 4.340 -0.000 0.000 0.260 91 L C -0.063 176.837 176.870 0.049 0.000 1.098 91 L CA -0.824 54.053 54.840 0.062 0.000 0.800 91 L CB 1.032 43.089 42.059 -0.003 0.000 1.210 91 L HN 0.360 nan 8.230 nan 0.000 0.465 92 D N -0.594 119.851 120.400 0.075 0.000 2.326 92 D HA 0.401 5.041 4.640 -0.000 0.000 0.248 92 D C 0.667 176.965 176.300 -0.003 0.000 1.001 92 D CA -0.302 53.731 54.000 0.055 0.000 0.961 92 D CB 1.361 42.217 40.800 0.094 0.000 1.183 92 D HN 0.523 nan 8.370 nan 0.000 0.502 93 A N 0.453 123.275 122.820 0.004 0.000 1.940 93 A HA -0.218 4.101 4.320 -0.000 0.000 0.221 93 A C 2.046 179.603 177.584 -0.045 0.000 1.190 93 A CA 2.659 54.689 52.037 -0.011 0.000 0.647 93 A CB -1.246 17.760 19.000 0.009 0.000 0.821 93 A HN 0.950 nan 8.150 nan 0.000 0.457 94 V N -2.714 117.171 119.914 -0.047 0.000 3.623 94 V HA 0.160 4.280 4.120 -0.000 0.000 0.271 94 V C 1.648 177.667 176.094 -0.125 0.000 1.248 94 V CA 1.312 63.560 62.300 -0.087 0.000 1.156 94 V CB -0.595 31.177 31.823 -0.085 0.000 0.870 94 V HN 0.518 nan 8.190 nan 0.000 0.453 95 R N -0.145 120.305 120.500 -0.084 0.000 2.307 95 R HA 0.303 4.643 4.340 -0.000 0.000 0.200 95 R C 2.180 178.433 176.300 -0.079 0.000 0.893 95 R CA 0.213 56.270 56.100 -0.071 0.000 1.042 95 R CB 0.086 30.454 30.300 0.112 0.000 1.059 95 R HN 0.488 nan 8.270 nan 0.000 0.530 96 R N 0.311 120.712 120.500 -0.165 0.000 2.236 96 R HA 0.115 4.455 4.340 -0.000 0.000 0.208 96 R C 1.893 178.076 176.300 -0.194 0.000 1.036 96 R CA 0.985 56.883 56.100 -0.337 0.000 1.001 96 R CB -0.014 29.838 30.300 -0.747 0.000 0.896 96 R HN 0.057 nan 8.270 nan 0.000 0.464 97 A N 1.669 124.402 122.820 -0.143 0.000 1.898 97 A HA 0.099 4.418 4.320 -0.000 0.000 0.214 97 A C 2.399 179.909 177.584 -0.125 0.000 1.183 97 A CA 1.098 53.074 52.037 -0.101 0.000 0.622 97 A CB -0.356 18.577 19.000 -0.111 0.000 0.824 97 A HN 0.307 nan 8.150 nan 0.000 0.444 98 A N -0.346 122.328 122.820 -0.243 0.000 1.933 98 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 98 A C 2.069 179.586 177.584 -0.111 0.000 1.175 98 A CA 1.706 53.526 52.037 -0.362 0.000 0.628 98 A CB -0.552 17.840 19.000 -1.014 0.000 0.814 98 A HN 0.496 nan 8.150 nan 0.000 0.444 99 L N 0.812 122.048 121.223 0.021 0.000 1.961 99 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 99 L C 2.392 179.338 176.870 0.126 0.000 1.072 99 L CA 2.487 57.438 54.840 0.186 0.000 0.749 99 L CB -1.160 40.971 42.059 0.121 0.000 0.889 99 L HN 0.562 nan 8.230 nan 0.000 0.432 100 I N -1.164 119.467 120.570 0.102 0.000 2.315 100 I HA -0.283 3.887 4.170 -0.000 0.000 0.251 100 I C 2.365 178.602 176.117 0.201 0.000 1.125 100 I CA 1.876 63.277 61.300 0.167 0.000 1.392 100 I CB -1.230 36.873 38.000 0.172 0.000 1.065 100 I HN 0.413 nan 8.210 nan 0.000 0.424 101 N N 1.978 120.739 118.700 0.102 0.000 2.043 101 N HA -0.218 4.522 4.740 -0.000 0.000 0.193 101 N C 1.894 177.523 175.510 0.198 0.000 1.037 101 N CA 2.209 55.317 53.050 0.097 0.000 0.851 101 N CB -0.251 38.275 38.487 0.065 0.000 1.027 101 N HN 0.413 nan 8.380 nan 0.000 0.422 102 M N 0.100 119.783 119.600 0.138 0.000 2.260 102 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 102 M C 1.970 178.308 176.300 0.062 0.000 1.066 102 M CA 0.983 56.300 55.300 0.027 0.000 1.082 102 M CB 0.052 32.597 32.600 -0.091 0.000 1.388 102 M HN -0.015 nan 8.290 nan 0.000 0.419 103 V N -1.012 118.988 119.914 0.143 0.000 2.667 103 V HA -0.202 3.918 4.120 -0.000 0.000 0.252 103 V C 1.820 177.998 176.094 0.139 0.000 1.065 103 V CA 1.351 63.725 62.300 0.124 0.000 1.083 103 V CB -0.706 31.191 31.823 0.123 0.000 0.692 103 V HN 0.313 nan 8.190 nan 0.000 0.468 104 F N 0.898 120.879 119.950 0.051 0.000 2.293 104 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 104 F C 2.469 178.320 175.800 0.085 0.000 1.086 104 F CA 1.485 59.530 58.000 0.075 0.000 1.375 104 F CB -0.113 38.952 39.000 0.109 0.000 1.045 104 F HN 0.262 nan 8.300 nan 0.000 0.516 105 Q N -0.691 119.256 119.800 0.245 0.000 2.259 105 Q HA 0.068 4.408 4.340 -0.000 0.000 0.201 105 Q C 1.317 177.371 176.000 0.090 0.000 0.938 105 Q CA 0.991 56.901 55.803 0.178 0.000 0.872 105 Q CB 0.021 28.880 28.738 0.200 0.000 0.971 105 Q HN 0.397 nan 8.270 nan 0.000 0.494 106 M N -1.126 118.497 119.600 0.038 0.000 2.687 106 M HA 0.433 4.913 4.480 -0.000 0.000 0.413 106 M C 0.238 176.544 176.300 0.010 0.000 1.216 106 M CA 0.069 55.376 55.300 0.013 0.000 0.871 106 M CB 0.659 33.244 32.600 -0.025 0.000 1.481 106 M HN 0.120 nan 8.290 nan 0.000 0.521 107 G N 2.772 111.578 108.800 0.010 0.000 2.977 107 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.308 107 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.308 107 G C 0.418 175.329 174.900 0.018 0.000 1.491 107 G CA 0.561 45.660 45.100 -0.002 0.000 0.971 107 G HN 0.801 nan 8.290 nan 0.000 0.557 108 E N -0.669 119.541 120.200 0.016 0.000 2.153 108 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 108 E C 2.534 179.152 176.600 0.030 0.000 0.988 108 E CA 2.070 58.489 56.400 0.032 0.000 0.811 108 E CB -0.604 29.110 29.700 0.024 0.000 0.746 108 E HN 0.793 nan 8.360 nan 0.000 0.466 109 T N 0.288 114.849 114.554 0.012 0.000 2.555 109 T HA -0.193 4.157 4.350 -0.000 0.000 0.264 109 T C 2.205 176.907 174.700 0.002 0.000 1.083 109 T CA 1.268 63.370 62.100 0.003 0.000 1.179 109 T CB -1.404 67.459 68.868 -0.009 0.000 0.863 109 T HN 0.327 nan 8.240 nan 0.000 0.412 110 G N 1.271 110.068 108.800 -0.005 0.000 2.459 110 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 110 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 110 G C 1.759 176.665 174.900 0.011 0.000 1.183 110 G CA 1.190 46.270 45.100 -0.033 0.000 0.776 110 G HN 0.486 nan 8.290 nan 0.000 0.552 111 V N 1.752 121.738 119.914 0.120 0.000 2.380 111 V HA -0.193 3.927 4.120 -0.000 0.000 0.251 111 V C 3.290 179.580 176.094 0.327 0.000 1.063 111 V CA 1.983 64.473 62.300 0.317 0.000 1.055 111 V CB -1.002 30.890 31.823 0.116 0.000 0.657 111 V HN 0.485 nan 8.190 nan 0.000 0.455 112 A N 0.618 123.527 122.820 0.147 0.000 2.125 112 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 112 A C 2.369 180.018 177.584 0.108 0.000 1.156 112 A CA 1.456 53.561 52.037 0.114 0.000 0.671 112 A CB -1.030 18.003 19.000 0.055 0.000 0.794 112 A HN 0.552 nan 8.150 nan 0.000 0.459 113 G N 0.007 108.829 108.800 0.038 0.000 2.475 113 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.220 113 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.220 113 G C 0.400 175.238 174.900 -0.103 0.000 1.125 113 G CA 0.620 45.641 45.100 -0.131 0.000 0.755 113 G HN 0.467 nan 8.290 nan 0.000 0.565 114 F N 1.673 121.610 119.950 -0.022 0.000 2.390 114 F HA 0.482 5.009 4.527 -0.000 0.000 0.361 114 F C 1.264 177.051 175.800 -0.021 0.000 1.124 114 F CA -1.136 56.854 58.000 -0.017 0.000 1.149 114 F CB 0.478 39.467 39.000 -0.019 0.000 1.160 114 F HN -0.051 nan 8.300 nan 0.000 0.501 115 T N -0.753 113.897 114.554 0.161 0.000 2.898 115 T HA -0.081 4.269 4.350 -0.000 0.000 0.241 115 T C 1.741 176.479 174.700 0.063 0.000 1.024 115 T CA 0.813 62.965 62.100 0.086 0.000 1.174 115 T CB -0.508 68.391 68.868 0.051 0.000 0.873 115 T HN 0.421 nan 8.240 nan 0.000 0.422 116 N N 3.437 122.174 118.700 0.062 0.000 2.021 116 N HA -0.204 4.536 4.740 -0.000 0.000 0.198 116 N C 1.867 177.396 175.510 0.031 0.000 1.041 116 N CA 2.356 55.431 53.050 0.042 0.000 0.862 116 N CB -1.328 37.187 38.487 0.047 0.000 1.048 116 N HN 0.507 nan 8.380 nan 0.000 0.427 117 S N 0.745 116.479 115.700 0.056 0.000 2.353 117 S HA -0.083 4.387 4.470 -0.000 0.000 0.222 117 S C 1.897 176.455 174.600 -0.070 0.000 1.035 117 S CA 0.952 59.154 58.200 0.003 0.000 1.025 117 S CB -0.719 62.499 63.200 0.030 0.000 0.902 117 S HN 0.177 nan 8.310 nan 0.000 0.440 118 L N 2.233 123.420 121.223 -0.060 0.000 2.081 118 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 118 L C 2.492 179.320 176.870 -0.069 0.000 1.080 118 L CA 1.534 56.314 54.840 -0.100 0.000 0.754 118 L CB -1.191 40.845 42.059 -0.038 0.000 0.893 118 L HN 0.287 nan 8.230 nan 0.000 0.433 119 R N -0.648 119.832 120.500 -0.034 0.000 2.088 119 R HA -0.209 4.131 4.340 -0.000 0.000 0.232 119 R C 2.203 178.474 176.300 -0.049 0.000 1.136 119 R CA 2.023 58.104 56.100 -0.032 0.000 0.926 119 R CB -0.674 29.617 30.300 -0.016 0.000 0.837 119 R HN 0.431 nan 8.270 nan 0.000 0.429 120 M N 0.776 120.350 119.600 -0.043 0.000 2.255 120 M HA -0.197 4.283 4.480 -0.000 0.000 0.259 120 M C 1.856 178.117 176.300 -0.064 0.000 1.071 120 M CA 1.800 57.072 55.300 -0.047 0.000 1.074 120 M CB -0.776 31.812 32.600 -0.020 0.000 1.384 120 M HN 0.202 nan 8.290 nan 0.000 0.415 121 L N 0.656 121.840 121.223 -0.065 0.000 1.948 121 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 121 L C 2.880 179.689 176.870 -0.100 0.000 1.074 121 L CA 2.069 56.880 54.840 -0.047 0.000 0.753 121 L CB -0.802 41.188 42.059 -0.116 0.000 0.888 121 L HN 0.458 nan 8.230 nan 0.000 0.432 122 Q N -0.569 119.183 119.800 -0.081 0.000 2.268 122 Q HA -0.275 4.065 4.340 -0.000 0.000 0.210 122 Q C 1.967 177.891 176.000 -0.128 0.000 0.988 122 Q CA 1.590 57.345 55.803 -0.081 0.000 0.883 122 Q CB 0.088 28.798 28.738 -0.046 0.000 0.911 122 Q HN 0.562 nan 8.270 nan 0.000 0.430 123 Q N -0.291 119.428 119.800 -0.134 0.000 2.451 123 Q HA -0.017 4.323 4.340 -0.000 0.000 0.206 123 Q C -0.269 175.584 176.000 -0.246 0.000 0.947 123 Q CA 0.292 56.007 55.803 -0.147 0.000 0.937 123 Q CB 0.469 29.150 28.738 -0.096 0.000 1.025 123 Q HN 0.226 nan 8.270 nan 0.000 0.511 124 K N 0.109 120.258 120.400 -0.418 0.000 3.117 124 K HA -0.225 4.095 4.320 -0.000 0.000 0.269 124 K C 0.546 176.812 176.600 -0.556 0.000 1.098 124 K CA 0.334 56.103 56.287 -0.863 0.000 0.785 124 K CB -1.105 30.895 32.500 -0.832 0.000 1.242 124 K HN 0.259 nan 8.250 nan 0.000 0.491 125 R N -0.348 120.021 120.500 -0.218 0.000 2.083 125 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 125 R C 1.095 177.484 176.300 0.148 0.000 1.137 125 R CA 2.300 58.384 56.100 -0.026 0.000 0.951 125 R CB -0.317 29.992 30.300 0.014 0.000 0.851 125 R HN 0.662 nan 8.270 nan 0.000 0.434 126 W N -0.635 120.660 121.300 -0.009 0.000 2.062 126 W HA -0.282 4.378 4.660 0.000 0.000 0.257 126 W C 0.479 177.004 176.519 0.010 0.000 1.024 126 W CA 0.422 57.770 57.345 0.006 0.000 0.471 126 W CB -1.292 28.179 29.460 0.017 0.000 2.039 126 W HN 0.326 nan 8.180 nan 0.000 1.321 127 D N 0.106 120.661 120.400 0.258 0.000 2.514 127 D HA -0.055 4.585 4.640 -0.000 0.000 0.249 127 D C 1.748 178.095 176.300 0.078 0.000 1.036 127 D CA 0.682 54.745 54.000 0.106 0.000 0.911 127 D CB -0.669 40.173 40.800 0.070 0.000 1.145 127 D HN 0.248 nan 8.370 nan 0.000 0.495 128 E N 2.372 122.624 120.200 0.086 0.000 2.108 128 E HA -0.249 4.101 4.350 -0.000 0.000 0.203 128 E C 2.209 178.824 176.600 0.026 0.000 1.022 128 E CA 1.566 57.994 56.400 0.047 0.000 0.823 128 E CB -0.332 29.393 29.700 0.042 0.000 0.744 128 E HN 0.262 nan 8.360 nan 0.000 0.456 129 A N 1.992 124.829 122.820 0.028 0.000 1.883 129 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 129 A C 2.570 180.134 177.584 -0.033 0.000 1.186 129 A CA 2.306 54.325 52.037 -0.031 0.000 0.624 129 A CB -0.817 18.132 19.000 -0.085 0.000 0.822 129 A HN 0.330 nan 8.150 nan 0.000 0.444 130 A N -0.913 121.908 122.820 0.001 0.000 1.917 130 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 130 A C 2.304 179.860 177.584 -0.048 0.000 1.182 130 A CA 2.063 54.099 52.037 -0.002 0.000 0.633 130 A CB -0.923 18.087 19.000 0.017 0.000 0.819 130 A HN 0.432 nan 8.150 nan 0.000 0.448 131 V N 0.342 120.239 119.914 -0.027 0.000 2.346 131 V HA -0.187 3.933 4.120 -0.000 0.000 0.244 131 V C 2.346 178.421 176.094 -0.031 0.000 1.037 131 V CA 1.865 64.142 62.300 -0.037 0.000 1.029 131 V CB -0.736 31.082 31.823 -0.009 0.000 0.663 131 V HN 0.671 nan 8.190 nan 0.000 0.454 132 N N -0.136 118.560 118.700 -0.006 0.000 2.205 132 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 132 N C 1.859 177.389 175.510 0.034 0.000 1.015 132 N CA 1.281 54.342 53.050 0.017 0.000 0.862 132 N CB -0.022 38.477 38.487 0.021 0.000 0.986 132 N HN 0.387 nan 8.380 nan 0.000 0.429 133 L N 0.605 121.830 121.223 0.002 0.000 2.156 133 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 133 L C 2.472 179.308 176.870 -0.058 0.000 1.095 133 L CA 0.509 55.373 54.840 0.041 0.000 0.770 133 L CB -0.291 41.789 42.059 0.034 0.000 0.914 133 L HN 0.124 nan 8.230 nan 0.000 0.439 134 A N -0.299 122.395 122.820 -0.210 0.000 1.892 134 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 134 A C 1.423 178.888 177.584 -0.199 0.000 1.188 134 A CA 1.326 53.077 52.037 -0.478 0.000 0.631 134 A CB -0.350 18.471 19.000 -0.299 0.000 0.822 134 A HN 0.119 nan 8.150 nan 0.000 0.447 135 K N 1.505 121.901 120.400 -0.007 0.000 2.228 135 K HA 0.305 4.625 4.320 -0.000 0.000 0.284 135 K C -0.821 175.879 176.600 0.166 0.000 1.088 135 K CA 0.537 56.881 56.287 0.095 0.000 0.941 135 K CB -0.686 31.860 32.500 0.077 0.000 1.158 135 K HN 0.498 nan 8.250 nan 0.000 0.438 136 S N 2.123 117.964 115.700 0.235 0.000 2.611 136 S HA 0.382 4.852 4.470 -0.000 0.000 0.268 136 S C 0.405 175.168 174.600 0.271 0.000 1.156 136 S CA -0.974 57.403 58.200 0.295 0.000 0.817 136 S CB 1.278 64.763 63.200 0.474 0.000 1.122 136 S HN 0.541 nan 8.310 nan 0.000 0.466 137 R N -0.362 120.290 120.500 0.253 0.000 2.128 137 R HA 0.131 4.471 4.340 -0.000 0.000 0.211 137 R C 1.784 178.243 176.300 0.266 0.000 1.067 137 R CA 0.713 56.930 56.100 0.196 0.000 1.010 137 R CB -0.574 29.806 30.300 0.134 0.000 0.922 137 R HN 0.689 nan 8.270 nan 0.000 0.457 138 W N 0.811 122.204 121.300 0.155 0.000 2.335 138 W HA -0.240 4.420 4.660 -0.000 0.000 0.311 138 W C 1.666 178.305 176.519 0.199 0.000 1.213 138 W CA 1.469 58.921 57.345 0.177 0.000 1.274 138 W CB -0.739 28.867 29.460 0.244 0.000 1.148 138 W HN 0.172 nan 8.180 nan 0.000 0.498 139 Y N 1.849 122.137 120.300 -0.020 0.000 2.256 139 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 139 Y C 0.866 176.687 175.900 -0.131 0.000 1.155 139 Y CA 2.218 60.170 58.100 -0.247 0.000 1.203 139 Y CB -0.896 37.500 38.460 -0.107 0.000 0.980 139 Y HN -0.018 nan 8.280 nan 0.000 0.530 140 N N 0.121 118.791 118.700 -0.049 0.000 2.558 140 N HA 0.165 4.905 4.740 -0.000 0.000 0.281 140 N C 0.374 175.855 175.510 -0.048 0.000 1.219 140 N CA 0.055 53.038 53.050 -0.111 0.000 0.942 140 N CB 0.411 38.885 38.487 -0.021 0.000 1.241 140 N HN 0.419 nan 8.380 nan 0.000 0.511 141 Q N -1.693 118.075 119.800 -0.053 0.000 2.010 141 Q HA 0.137 4.477 4.340 -0.000 0.000 0.215 141 Q C -0.534 175.457 176.000 -0.015 0.000 0.697 141 Q CA 0.409 56.217 55.803 0.008 0.000 0.855 141 Q CB 1.117 29.917 28.738 0.105 0.000 1.235 141 Q HN 0.256 nan 8.270 nan 0.000 0.442 142 T N -0.172 114.325 114.554 -0.096 0.000 4.152 142 T HA 0.141 4.491 4.350 -0.000 0.000 0.237 142 T C -2.427 172.109 174.700 -0.273 0.000 0.971 142 T CA -0.634 61.391 62.100 -0.124 0.000 1.328 142 T CB 0.998 69.857 68.868 -0.015 0.000 0.912 142 T HN -0.008 nan 8.240 nan 0.000 0.587 143 P HA -0.230 nan 4.420 nan 0.000 0.217 143 P C 1.278 178.415 177.300 -0.271 0.000 1.148 143 P CA 1.468 64.279 63.100 -0.481 0.000 0.828 143 P CB 0.131 31.522 31.700 -0.515 0.000 0.783 144 N N 1.281 119.862 118.700 -0.197 0.000 1.997 144 N HA -0.200 4.540 4.740 -0.000 0.000 0.198 144 N C 1.938 177.370 175.510 -0.130 0.000 1.070 144 N CA 1.401 54.367 53.050 -0.140 0.000 0.864 144 N CB -1.390 37.033 38.487 -0.106 0.000 1.066 144 N HN 0.115 nan 8.380 nan 0.000 0.425 145 R N 0.746 121.185 120.500 -0.101 0.000 2.094 145 R HA -0.086 4.254 4.340 -0.000 0.000 0.239 145 R C 2.421 178.674 176.300 -0.078 0.000 1.137 145 R CA 1.802 57.878 56.100 -0.040 0.000 0.943 145 R CB -0.690 29.654 30.300 0.074 0.000 0.850 145 R HN 0.435 nan 8.270 nan 0.000 0.433 146 A N 1.575 124.212 122.820 -0.305 0.000 1.859 146 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 146 A C 2.071 179.545 177.584 -0.184 0.000 1.209 146 A CA 1.780 53.453 52.037 -0.606 0.000 0.639 146 A CB -0.598 17.908 19.000 -0.823 0.000 0.835 146 A HN 0.114 nan 8.150 nan 0.000 0.450 147 K N -0.271 120.114 120.400 -0.025 0.000 2.089 147 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 147 K C 2.149 178.741 176.600 -0.013 0.000 1.048 147 K CA 1.887 58.195 56.287 0.035 0.000 0.926 147 K CB -0.452 32.086 32.500 0.064 0.000 0.714 147 K HN 0.493 nan 8.250 nan 0.000 0.448 148 R N -0.237 120.233 120.500 -0.051 0.000 2.126 148 R HA -0.124 4.216 4.340 -0.000 0.000 0.224 148 R C 2.281 178.618 176.300 0.062 0.000 1.128 148 R CA 2.020 58.085 56.100 -0.059 0.000 0.895 148 R CB -0.792 29.389 30.300 -0.198 0.000 0.817 148 R HN -0.020 nan 8.270 nan 0.000 0.435 149 V N 1.336 121.321 119.914 0.119 0.000 2.357 149 V HA -0.336 3.784 4.120 -0.000 0.000 0.257 149 V C 2.158 178.292 176.094 0.066 0.000 1.082 149 V CA 1.692 64.071 62.300 0.132 0.000 1.078 149 V CB -0.706 31.316 31.823 0.332 0.000 0.663 149 V HN 0.311 nan 8.190 nan 0.000 0.455 150 I N 1.138 121.797 120.570 0.150 0.000 2.193 150 I HA -0.157 4.013 4.170 -0.000 0.000 0.240 150 I C 2.901 179.084 176.117 0.110 0.000 1.084 150 I CA 2.188 63.624 61.300 0.227 0.000 1.365 150 I CB -1.969 36.090 38.000 0.098 0.000 1.064 150 I HN 0.570 nan 8.210 nan 0.000 0.410 151 T N -1.820 112.751 114.554 0.028 0.000 2.822 151 T HA -0.199 4.151 4.350 -0.000 0.000 0.270 151 T C 1.789 176.454 174.700 -0.058 0.000 1.064 151 T CA 2.063 64.155 62.100 -0.013 0.000 1.131 151 T CB -1.060 67.798 68.868 -0.017 0.000 0.858 151 T HN 0.286 nan 8.240 nan 0.000 0.483 152 T N 1.304 115.804 114.554 -0.090 0.000 2.746 152 T HA 0.039 4.389 4.350 -0.000 0.000 0.267 152 T C 1.372 175.922 174.700 -0.250 0.000 1.039 152 T CA 1.219 63.203 62.100 -0.193 0.000 1.142 152 T CB -0.553 68.145 68.868 -0.283 0.000 0.866 152 T HN 0.384 nan 8.240 nan 0.000 0.444 153 F N 2.080 121.955 119.950 -0.124 0.000 2.161 153 F HA -0.067 4.460 4.527 0.000 0.000 0.300 153 F C 2.462 177.995 175.800 -0.445 0.000 1.089 153 F CA 1.123 59.006 58.000 -0.195 0.000 1.282 153 F CB -0.444 38.518 39.000 -0.063 0.000 1.010 153 F HN 0.192 nan 8.300 nan 0.000 0.485 154 R N -0.310 120.096 120.500 -0.157 0.000 2.090 154 R HA -0.012 4.328 4.340 -0.000 0.000 0.219 154 R C 1.936 177.993 176.300 -0.406 0.000 1.100 154 R CA 1.617 57.524 56.100 -0.321 0.000 0.991 154 R CB -1.552 28.673 30.300 -0.124 0.000 0.893 154 R HN 0.243 nan 8.270 nan 0.000 0.443 155 T N -2.726 111.672 114.554 -0.259 0.000 3.023 155 T HA 0.150 4.500 4.350 -0.000 0.000 0.266 155 T C 1.521 176.072 174.700 -0.249 0.000 1.093 155 T CA 0.419 62.392 62.100 -0.213 0.000 1.129 155 T CB -0.355 68.440 68.868 -0.122 0.000 0.899 155 T HN 0.559 nan 8.240 nan 0.000 0.491 156 G N 0.811 109.429 108.800 -0.304 0.000 2.283 156 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.280 156 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.280 156 G C 0.136 174.945 174.900 -0.153 0.000 1.029 156 G CA 0.676 45.625 45.100 -0.251 0.000 0.840 156 G HN 1.184 nan 8.290 nan 0.000 0.505 157 T N -1.873 112.596 114.554 -0.142 0.000 2.957 157 T HA 0.454 4.804 4.350 -0.000 0.000 0.336 157 T C -0.111 174.541 174.700 -0.080 0.000 1.462 157 T CA -0.641 61.398 62.100 -0.101 0.000 1.073 157 T CB 0.785 69.609 68.868 -0.073 0.000 1.319 157 T HN 0.497 nan 8.240 nan 0.000 0.485 158 L N 4.146 125.323 121.223 -0.077 0.000 2.922 158 L HA 0.277 4.617 4.340 -0.000 0.000 0.244 158 L C 1.142 178.047 176.870 0.058 0.000 1.324 158 L CA 0.474 55.284 54.840 -0.050 0.000 1.172 158 L CB -0.758 41.210 42.059 -0.153 0.000 1.545 158 L HN 0.617 nan 8.230 nan 0.000 0.438 159 D N 0.787 121.214 120.400 0.044 0.000 2.084 159 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 159 D C 2.216 178.561 176.300 0.075 0.000 0.990 159 D CA 1.443 55.468 54.000 0.042 0.000 0.826 159 D CB -0.094 40.710 40.800 0.006 0.000 0.971 159 D HN 0.327 nan 8.370 nan 0.000 0.453 160 A N -0.278 122.593 122.820 0.084 0.000 2.204 160 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 160 A C 1.141 178.661 177.584 -0.106 0.000 1.165 160 A CA 1.126 53.156 52.037 -0.011 0.000 0.671 160 A CB -0.893 18.070 19.000 -0.062 0.000 0.792 160 A HN 0.314 nan 8.150 nan 0.000 0.473 161 Y N -1.489 118.782 120.300 -0.049 0.000 2.458 161 Y HA 0.175 4.725 4.550 -0.000 0.000 0.256 161 Y C 1.683 177.558 175.900 -0.041 0.000 1.159 161 Y CA 0.252 58.324 58.100 -0.048 0.000 1.261 161 Y CB 0.387 38.815 38.460 -0.053 0.000 1.119 161 Y HN 0.023 nan 8.280 nan 0.000 0.524 162 K N 0.824 121.274 120.400 0.084 0.000 2.504 162 K HA -0.038 4.282 4.320 -0.000 0.000 0.195 162 K C 0.381 176.985 176.600 0.006 0.000 1.036 162 K CA 0.954 57.264 56.287 0.038 0.000 0.984 162 K CB -0.343 32.171 32.500 0.023 0.000 0.788 162 K HN 0.684 nan 8.250 nan 0.000 0.488 163 N N -2.404 116.285 118.700 -0.018 0.000 1.941 163 N HA 0.091 4.831 4.740 -0.000 0.000 0.229 163 N C 0.161 175.634 175.510 -0.062 0.000 1.397 163 N CA -0.236 52.793 53.050 -0.035 0.000 0.824 163 N CB 0.401 38.865 38.487 -0.037 0.000 1.083 163 N HN -0.122 nan 8.380 nan 0.000 0.488 164 L N 0.000 121.163 121.223 -0.100 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 164 L CA 0.000 54.746 54.840 -0.157 0.000 0.813 164 L CB 0.000 41.899 42.059 -0.267 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502