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 2b59_1_A DATA FIRST_RESID 17 DATA SEQUENCE KASSIELKFD RNKGEVGDIL IGTVRINNIK NFAGFQVNIV YDPKVLMAVD DATA SEQUENCE PETGKEFTSS TFPPGRTVLK NNAYGPIQIA DNDPEKGILN FALAYSYIAG DATA SEQUENCE YKETGVAEES GIIAKIGFKI LQKKSTAVKF QDTLSMPGAI SGTQLFDWDG DATA SEQUENCE EVITGYEVIQ PDVLSL 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.589 176.600 -0.018 0.000 0.988 17 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 17 K CB 0.000 32.488 32.500 -0.021 0.000 1.064 18 A N 1.174 123.983 122.820 -0.019 0.000 2.362 18 A HA 0.497 4.816 4.320 -0.001 0.000 0.276 18 A C -0.289 177.283 177.584 -0.021 0.000 1.153 18 A CA 0.146 52.174 52.037 -0.016 0.000 0.813 18 A CB 0.010 19.002 19.000 -0.014 0.000 1.081 18 A HN 0.382 nan 8.150 nan 0.000 0.507 19 S N 1.528 117.224 115.700 -0.007 0.000 2.499 19 S HA 0.662 5.131 4.470 -0.001 0.000 0.279 19 S C 0.263 174.876 174.600 0.021 0.000 1.219 19 S CA 0.057 58.253 58.200 -0.007 0.000 1.062 19 S CB 0.646 63.862 63.200 0.026 0.000 0.978 19 S HN 1.376 nan 8.310 nan 0.000 0.489 20 S N 2.523 118.195 115.700 -0.046 0.000 2.636 20 S HA 0.691 5.160 4.470 -0.001 0.000 0.266 20 S C -1.279 173.210 174.600 -0.185 0.000 1.147 20 S CA -0.939 57.239 58.200 -0.037 0.000 0.815 20 S CB 0.854 64.043 63.200 -0.019 0.000 1.119 20 S HN 0.676 nan 8.310 nan 0.000 0.470 21 I N 0.906 121.366 120.570 -0.184 0.000 2.582 21 I HA 0.705 4.875 4.170 -0.001 0.000 0.292 21 I C -1.442 174.584 176.117 -0.152 0.000 1.066 21 I CA -0.489 60.646 61.300 -0.276 0.000 1.053 21 I CB 1.765 39.491 38.000 -0.457 0.000 1.241 21 I HN 1.045 nan 8.210 nan 0.000 0.421 22 E N 6.600 126.773 120.200 -0.044 0.000 2.390 22 E HA 0.463 4.812 4.350 -0.001 0.000 0.277 22 E C -2.037 174.678 176.600 0.193 0.000 0.939 22 E CA -1.001 55.463 56.400 0.107 0.000 0.769 22 E CB 2.631 32.352 29.700 0.034 0.000 1.251 22 E HN 0.446 nan 8.360 nan 0.000 0.450 23 L N 1.518 122.880 121.223 0.232 0.000 2.333 23 L HA 0.610 4.949 4.340 -0.001 0.000 0.280 23 L C -1.213 175.613 176.870 -0.073 0.000 1.004 23 L CA -0.203 54.637 54.840 0.000 0.000 0.820 23 L CB 1.304 43.232 42.059 -0.218 0.000 1.247 23 L HN 0.707 nan 8.230 nan 0.000 0.416 24 K N 3.977 124.265 120.400 -0.187 0.000 2.469 24 K HA 0.567 4.886 4.320 -0.001 0.000 0.254 24 K C -1.715 174.707 176.600 -0.298 0.000 0.939 24 K CA -0.578 55.634 56.287 -0.126 0.000 0.812 24 K CB 1.493 33.967 32.500 -0.042 0.000 1.301 24 K HN 0.464 nan 8.250 nan 0.000 0.433 25 F N 2.468 122.393 119.950 -0.042 0.000 2.422 25 F HA 0.122 4.648 4.527 -0.002 0.000 0.333 25 F C 1.444 177.230 175.800 -0.024 0.000 1.095 25 F CA -0.425 57.551 58.000 -0.039 0.000 1.038 25 F CB 1.324 40.281 39.000 -0.072 0.000 1.156 25 F HN 0.693 nan 8.300 nan 0.000 0.483 26 D N 1.209 121.688 120.400 0.131 0.000 2.178 26 D HA -0.109 4.530 4.640 -0.001 0.000 0.202 26 D C 0.439 176.790 176.300 0.085 0.000 0.974 26 D CA 1.200 55.246 54.000 0.077 0.000 0.841 26 D CB 0.228 41.060 40.800 0.052 0.000 0.953 26 D HN 0.417 nan 8.370 nan 0.000 0.478 27 R N -0.646 119.924 120.500 0.117 0.000 2.771 27 R HA 0.311 4.650 4.340 -0.001 0.000 0.274 27 R C -0.135 176.187 176.300 0.037 0.000 0.987 27 R CA -0.535 55.603 56.100 0.064 0.000 0.908 27 R CB 1.422 31.748 30.300 0.044 0.000 1.213 27 R HN 0.043 nan 8.270 nan 0.000 0.468 28 N N -0.096 118.600 118.700 -0.007 0.000 2.220 28 N HA 0.103 4.842 4.740 -0.001 0.000 0.195 28 N C -0.559 174.906 175.510 -0.075 0.000 1.123 28 N CA -0.013 53.002 53.050 -0.058 0.000 0.874 28 N CB 0.741 39.204 38.487 -0.040 0.000 0.995 28 N HN 0.230 nan 8.380 nan 0.000 0.498 29 K N -1.102 119.270 120.400 -0.047 0.000 2.480 29 K HA 0.792 5.112 4.320 -0.001 0.000 0.258 29 K C -0.797 175.785 176.600 -0.030 0.000 0.990 29 K CA -1.080 55.181 56.287 -0.044 0.000 0.857 29 K CB 2.423 34.904 32.500 -0.031 0.000 1.384 29 K HN 0.133 nan 8.250 nan 0.000 0.446 30 G N 0.438 109.221 108.800 -0.028 0.000 2.356 30 G HA2 0.213 4.173 3.960 -0.001 0.000 0.294 30 G HA3 0.213 4.173 3.960 -0.001 0.000 0.294 30 G C -1.660 173.232 174.900 -0.014 0.000 1.423 30 G CA -0.644 44.447 45.100 -0.015 0.000 0.806 30 G HN 0.308 nan 8.290 nan 0.000 0.527 31 E N -0.500 119.697 120.200 -0.006 0.000 2.250 31 E HA 0.497 4.846 4.350 -0.001 0.000 0.265 31 E C 0.297 176.897 176.600 -0.000 0.000 1.033 31 E CA -0.717 55.680 56.400 -0.004 0.000 0.888 31 E CB 2.168 31.868 29.700 -0.001 0.000 1.151 31 E HN 0.306 nan 8.360 nan 0.000 0.412 32 V N 1.279 121.193 119.914 0.000 0.000 2.617 32 V HA 0.209 4.328 4.120 -0.001 0.000 0.304 32 V C 1.471 177.570 176.094 0.008 0.000 1.040 32 V CA 1.754 64.056 62.300 0.005 0.000 1.149 32 V CB 0.119 31.945 31.823 0.005 0.000 0.914 32 V HN 1.026 nan 8.190 nan 0.000 0.487 33 G N 3.758 112.565 108.800 0.013 0.000 2.258 33 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.233 33 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.233 33 G C -0.017 174.892 174.900 0.016 0.000 1.006 33 G CA 0.016 45.124 45.100 0.014 0.000 0.620 33 G HN 0.658 nan 8.290 nan 0.000 0.511 34 D N 0.558 120.968 120.400 0.015 0.000 2.372 34 D HA 0.493 5.133 4.640 -0.001 0.000 0.243 34 D C 0.741 177.059 176.300 0.029 0.000 1.121 34 D CA 0.210 54.221 54.000 0.019 0.000 0.898 34 D CB 0.892 41.701 40.800 0.015 0.000 1.202 34 D HN 0.337 nan 8.370 nan 0.000 0.428 35 I N 2.539 123.129 120.570 0.034 0.000 2.328 35 I HA 0.162 4.331 4.170 -0.001 0.000 0.287 35 I C -0.008 176.155 176.117 0.077 0.000 1.012 35 I CA -0.574 60.754 61.300 0.047 0.000 1.195 35 I CB 0.745 38.761 38.000 0.026 0.000 1.350 35 I HN 0.050 nan 8.210 nan 0.000 0.464 36 L N 7.058 128.360 121.223 0.131 0.000 2.349 36 L HA 0.439 4.778 4.340 -0.001 0.000 0.275 36 L C -0.127 176.908 176.870 0.274 0.000 1.115 36 L CA -0.345 54.617 54.840 0.203 0.000 0.820 36 L CB 0.975 43.163 42.059 0.216 0.000 1.135 36 L HN 0.468 nan 8.230 nan 0.000 0.445 37 I N 2.238 122.935 120.570 0.211 0.000 2.330 37 I HA 0.307 4.476 4.170 -0.001 0.000 0.289 37 I C 0.581 176.679 176.117 -0.032 0.000 1.001 37 I CA -0.272 61.088 61.300 0.099 0.000 1.193 37 I CB 1.538 39.554 38.000 0.026 0.000 1.345 37 I HN 0.610 nan 8.210 nan 0.000 0.461 38 G N 4.087 112.785 108.800 -0.170 0.000 2.347 38 G HA2 0.453 4.413 3.960 -0.001 0.000 0.314 38 G HA3 0.453 4.413 3.960 -0.001 0.000 0.314 38 G C -0.356 174.339 174.900 -0.342 0.000 1.126 38 G CA -0.182 44.507 45.100 -0.685 0.000 0.929 38 G HN 0.486 nan 8.290 nan 0.000 0.441 39 T N 2.159 116.528 114.554 -0.307 0.000 2.749 39 T HA 0.369 4.718 4.350 -0.001 0.000 0.287 39 T C 0.152 174.772 174.700 -0.134 0.000 0.970 39 T CA -0.230 61.772 62.100 -0.165 0.000 0.980 39 T CB 1.537 70.337 68.868 -0.114 0.000 0.924 39 T HN 0.245 nan 8.240 nan 0.000 0.456 40 V N 6.278 126.146 119.914 -0.077 0.000 2.370 40 V HA 0.591 4.710 4.120 -0.001 0.000 0.279 40 V C 0.366 176.417 176.094 -0.072 0.000 1.029 40 V CA -0.692 61.596 62.300 -0.020 0.000 0.870 40 V CB 0.716 32.578 31.823 0.065 0.000 0.984 40 V HN 0.850 nan 8.190 nan 0.000 0.451 41 R N 5.277 125.723 120.500 -0.089 0.000 2.836 41 R HA 0.832 5.171 4.340 -0.001 0.000 0.269 41 R C -1.208 174.960 176.300 -0.220 0.000 1.010 41 R CA -0.937 55.070 56.100 -0.155 0.000 0.930 41 R CB 2.384 32.614 30.300 -0.118 0.000 1.218 41 R HN 0.636 nan 8.270 nan 0.000 0.473 42 I N -0.868 119.519 120.570 -0.305 0.000 2.693 42 I HA 0.558 4.728 4.170 -0.001 0.000 0.303 42 I C -1.147 174.798 176.117 -0.287 0.000 1.025 42 I CA -1.155 59.916 61.300 -0.382 0.000 1.086 42 I CB 2.417 40.027 38.000 -0.651 0.000 1.268 42 I HN 0.507 nan 8.210 nan 0.000 0.440 43 N N 3.684 122.235 118.700 -0.247 0.000 2.430 43 N HA 0.275 5.014 4.740 -0.001 0.000 0.290 43 N C -1.231 174.187 175.510 -0.153 0.000 1.063 43 N CA -0.618 52.332 53.050 -0.168 0.000 0.883 43 N CB 1.625 40.044 38.487 -0.113 0.000 1.465 43 N HN 0.874 nan 8.380 nan 0.000 0.493 44 N N 0.703 119.323 118.700 -0.133 0.000 2.714 44 N HA -0.163 4.576 4.740 -0.001 0.000 0.253 44 N C -0.869 174.574 175.510 -0.111 0.000 1.024 44 N CA 0.258 53.247 53.050 -0.102 0.000 0.726 44 N CB -0.593 37.854 38.487 -0.066 0.000 0.908 44 N HN 0.483 nan 8.380 nan 0.000 0.542 45 I N 1.149 121.623 120.570 -0.159 0.000 2.291 45 I HA 0.085 4.254 4.170 -0.001 0.000 0.290 45 I C 0.926 177.000 176.117 -0.072 0.000 1.050 45 I CA -0.270 60.950 61.300 -0.135 0.000 1.245 45 I CB 0.846 38.705 38.000 -0.234 0.000 1.405 45 I HN 0.161 nan 8.210 nan 0.000 0.478 46 K N 7.182 127.539 120.400 -0.073 0.000 2.472 46 K HA -0.048 4.271 4.320 -0.001 0.000 0.280 46 K C 0.377 176.847 176.600 -0.216 0.000 1.028 46 K CA 0.239 56.451 56.287 -0.125 0.000 1.045 46 K CB 0.234 32.677 32.500 -0.094 0.000 0.902 46 K HN 0.520 nan 8.250 nan 0.000 0.478 47 N N 2.339 120.772 118.700 -0.444 0.000 2.721 47 N HA -0.279 4.460 4.740 -0.001 0.000 0.249 47 N C -0.539 174.697 175.510 -0.457 0.000 1.072 47 N CA 0.946 53.426 53.050 -0.949 0.000 0.710 47 N CB -1.850 35.877 38.487 -1.266 0.000 0.993 47 N HN 0.544 nan 8.380 nan 0.000 0.547 48 F N 0.460 120.257 119.950 -0.256 0.000 2.608 48 F HA 0.221 4.746 4.527 -0.002 0.000 0.380 48 F C 1.227 177.126 175.800 0.164 0.000 1.083 48 F CA 0.804 58.779 58.000 -0.042 0.000 1.266 48 F CB 0.569 39.541 39.000 -0.046 0.000 1.076 48 F HN 0.205 nan 8.300 nan 0.000 0.574 49 A N 4.055 126.575 122.820 -0.501 0.000 2.606 49 A HA 0.640 4.959 4.320 -0.001 0.000 0.230 49 A C 0.368 177.635 177.584 -0.529 0.000 1.279 49 A CA 0.415 52.292 52.037 -0.266 0.000 1.010 49 A CB -0.246 18.899 19.000 0.242 0.000 1.271 49 A HN 1.197 nan 8.150 nan 0.000 0.584 50 G N -0.785 107.545 108.800 -0.783 0.000 2.451 50 G HA2 0.617 4.577 3.960 -0.001 0.000 0.292 50 G HA3 0.617 4.577 3.960 -0.001 0.000 0.292 50 G C -1.106 173.876 174.900 0.138 0.000 1.427 50 G CA 0.068 44.989 45.100 -0.298 0.000 0.792 50 G HN 1.325 nan 8.290 nan 0.000 0.498 51 F N -1.906 118.188 119.950 0.240 0.000 2.807 51 F HA 0.875 5.401 4.527 -0.002 0.000 0.316 51 F C -1.373 174.623 175.800 0.326 0.000 1.162 51 F CA -1.100 57.100 58.000 0.334 0.000 0.910 51 F CB 1.947 41.130 39.000 0.305 0.000 1.314 51 F HN 0.741 nan 8.300 nan 0.000 0.454 52 Q N 2.335 122.390 119.800 0.425 0.000 2.295 52 Q HA 0.670 5.010 4.340 -0.001 0.000 0.268 52 Q C -2.127 174.024 176.000 0.251 0.000 1.010 52 Q CA -0.881 55.062 55.803 0.232 0.000 0.856 52 Q CB 3.008 31.865 28.738 0.198 0.000 1.349 52 Q HN 1.239 nan 8.270 nan 0.000 0.412 53 V N 0.540 120.508 119.914 0.090 0.000 2.962 53 V HA 0.721 4.840 4.120 -0.001 0.000 0.313 53 V C -1.336 174.725 176.094 -0.055 0.000 1.099 53 V CA -0.849 61.475 62.300 0.040 0.000 0.971 53 V CB 2.177 34.045 31.823 0.074 0.000 1.028 53 V HN 0.874 nan 8.190 nan 0.000 0.430 54 N N 2.300 121.053 118.700 0.090 0.000 2.448 54 N HA 0.600 5.339 4.740 -0.001 0.000 0.279 54 N C -1.671 173.916 175.510 0.128 0.000 1.025 54 N CA -0.415 52.686 53.050 0.086 0.000 0.898 54 N CB 1.779 40.326 38.487 0.098 0.000 1.303 54 N HN 0.829 nan 8.380 nan 0.000 0.495 55 I N 3.063 123.693 120.570 0.101 0.000 2.465 55 I HA 0.342 4.511 4.170 -0.001 0.000 0.291 55 I C -0.022 176.199 176.117 0.174 0.000 1.014 55 I CA -1.090 60.255 61.300 0.075 0.000 1.093 55 I CB 2.035 40.049 38.000 0.023 0.000 1.267 55 I HN 0.203 nan 8.210 nan 0.000 0.431 56 V N 4.022 124.021 119.914 0.140 0.000 2.715 56 V HA 0.745 4.865 4.120 -0.001 0.000 0.310 56 V C -1.163 175.059 176.094 0.214 0.000 1.054 56 V CA -0.487 61.901 62.300 0.147 0.000 0.928 56 V CB 1.576 33.426 31.823 0.045 0.000 1.007 56 V HN 0.748 nan 8.190 nan 0.000 0.437 57 Y N 0.162 120.485 120.300 0.038 0.000 2.689 57 Y HA 0.780 5.329 4.550 -0.001 0.000 0.333 57 Y C -1.028 174.882 175.900 0.016 0.000 1.190 57 Y CA -1.551 56.555 58.100 0.009 0.000 1.063 57 Y CB 1.163 39.658 38.460 0.059 0.000 1.294 57 Y HN 0.627 nan 8.280 nan 0.000 0.466 58 D N 3.256 123.691 120.400 0.057 0.000 2.411 58 D HA 0.299 4.938 4.640 -0.001 0.000 0.225 58 D C -1.726 174.602 176.300 0.046 0.000 1.156 58 D CA -2.702 51.283 54.000 -0.025 0.000 0.874 58 D CB 1.383 42.184 40.800 0.002 0.000 1.034 58 D HN 0.417 nan 8.370 nan 0.000 0.502 59 P HA -0.166 nan 4.420 nan 0.000 0.223 59 P C 0.670 178.017 177.300 0.080 0.000 1.144 59 P CA 0.935 64.052 63.100 0.027 0.000 0.783 59 P CB 0.105 31.747 31.700 -0.097 0.000 0.771 60 K N -0.820 119.604 120.400 0.041 0.000 2.404 60 K HA 0.166 4.485 4.320 -0.001 0.000 0.194 60 K C 1.174 177.800 176.600 0.043 0.000 1.023 60 K CA 0.192 56.501 56.287 0.037 0.000 1.094 60 K CB 0.084 32.593 32.500 0.014 0.000 0.841 60 K HN 0.017 nan 8.250 nan 0.000 0.523 61 V N 0.850 120.801 119.914 0.062 0.000 3.219 61 V HA 0.236 4.355 4.120 -0.001 0.000 0.240 61 V C 0.636 176.774 176.094 0.073 0.000 1.222 61 V CA 0.188 62.516 62.300 0.046 0.000 1.181 61 V CB 0.239 32.074 31.823 0.019 0.000 0.941 61 V HN 0.154 nan 8.190 nan 0.000 0.471 62 L N 0.395 121.709 121.223 0.153 0.000 2.370 62 L HA 0.645 4.985 4.340 -0.001 0.000 0.266 62 L C -0.797 176.235 176.870 0.271 0.000 1.002 62 L CA -0.303 54.651 54.840 0.190 0.000 0.818 62 L CB 2.321 44.497 42.059 0.196 0.000 1.325 62 L HN 0.168 nan 8.230 nan 0.000 0.418 63 M N 2.224 121.917 119.600 0.155 0.000 2.197 63 M HA 0.632 5.111 4.480 -0.001 0.000 0.301 63 M C -0.646 175.579 176.300 -0.126 0.000 0.987 63 M CA -0.516 54.848 55.300 0.107 0.000 0.921 63 M CB 1.829 34.476 32.600 0.079 0.000 1.569 63 M HN 0.718 nan 8.290 nan 0.000 0.431 64 A N 4.420 127.062 122.820 -0.296 0.000 2.491 64 A HA 0.514 4.833 4.320 -0.001 0.000 0.261 64 A C -0.756 176.539 177.584 -0.480 0.000 1.101 64 A CA -0.188 51.373 52.037 -0.794 0.000 0.772 64 A CB 0.186 18.657 19.000 -0.883 0.000 1.043 64 A HN 0.793 nan 8.150 nan 0.000 0.501 65 V N 3.137 122.725 119.914 -0.544 0.000 3.049 65 V HA 0.292 4.411 4.120 -0.001 0.000 0.309 65 V C -0.621 175.541 176.094 0.114 0.000 1.148 65 V CA -0.922 61.364 62.300 -0.024 0.000 0.990 65 V CB 2.040 33.844 31.823 -0.032 0.000 1.039 65 V HN 1.029 nan 8.190 nan 0.000 0.430 66 D N 6.294 126.882 120.400 0.314 0.000 2.487 66 D HA 0.091 4.730 4.640 -0.001 0.000 0.243 66 D C -1.522 174.819 176.300 0.069 0.000 1.154 66 D CA -0.810 53.321 54.000 0.220 0.000 0.876 66 D CB 1.986 42.824 40.800 0.063 0.000 1.161 66 D HN 0.424 nan 8.370 nan 0.000 0.478 67 P HA -0.143 nan 4.420 nan 0.000 0.220 67 P C 0.856 178.159 177.300 0.005 0.000 1.148 67 P CA 1.013 64.109 63.100 -0.006 0.000 0.803 67 P CB 0.665 32.352 31.700 -0.022 0.000 0.782 68 E N 0.216 120.421 120.200 0.009 0.000 2.033 68 E HA -0.076 4.274 4.350 -0.001 0.000 0.194 68 E C 2.259 178.863 176.600 0.007 0.000 0.960 68 E CA 1.901 58.304 56.400 0.006 0.000 0.842 68 E CB -1.124 28.578 29.700 0.003 0.000 0.816 68 E HN 0.142 nan 8.360 nan 0.000 0.468 69 T N -2.492 112.065 114.554 0.005 0.000 2.652 69 T HA -0.010 4.339 4.350 -0.001 0.000 0.267 69 T C 1.629 176.335 174.700 0.009 0.000 1.039 69 T CA 1.658 63.760 62.100 0.004 0.000 1.153 69 T CB -0.622 68.244 68.868 -0.004 0.000 0.863 69 T HN 0.551 nan 8.240 nan 0.000 0.428 70 G N 0.897 109.708 108.800 0.017 0.000 2.154 70 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.186 70 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.186 70 G C -0.094 174.824 174.900 0.030 0.000 1.000 70 G CA 0.083 45.196 45.100 0.022 0.000 0.664 70 G HN 0.844 nan 8.290 nan 0.000 0.513 71 K N 0.727 121.145 120.400 0.029 0.000 2.270 71 K HA 0.425 4.744 4.320 -0.001 0.000 0.276 71 K C 0.243 176.884 176.600 0.068 0.000 1.023 71 K CA -0.402 55.901 56.287 0.026 0.000 0.955 71 K CB 0.323 32.819 32.500 -0.008 0.000 0.975 71 K HN 0.175 nan 8.250 nan 0.000 0.471 72 E N 2.451 122.692 120.200 0.068 0.000 2.384 72 E HA 0.023 4.373 4.350 -0.001 0.000 0.266 72 E C -0.695 175.999 176.600 0.157 0.000 1.012 72 E CA 0.194 56.664 56.400 0.118 0.000 0.901 72 E CB 0.113 29.862 29.700 0.082 0.000 0.967 72 E HN 0.251 nan 8.360 nan 0.000 0.435 73 F N 1.835 121.757 119.950 -0.047 0.000 2.529 73 F HA 0.145 4.671 4.527 -0.001 0.000 0.365 73 F C 1.275 177.078 175.800 0.005 0.000 1.102 73 F CA 0.003 57.979 58.000 -0.041 0.000 1.271 73 F CB 0.448 39.405 39.000 -0.071 0.000 1.120 73 F HN 0.368 nan 8.300 nan 0.000 0.579 74 T N -1.712 112.885 114.554 0.071 0.000 2.807 74 T HA 0.315 4.664 4.350 -0.001 0.000 0.277 74 T C 1.103 175.856 174.700 0.087 0.000 1.006 74 T CA -0.063 62.081 62.100 0.073 0.000 1.006 74 T CB 1.113 69.994 68.868 0.022 0.000 1.274 74 T HN 0.461 nan 8.240 nan 0.000 0.569 75 S N 0.398 116.147 115.700 0.082 0.000 2.419 75 S HA -0.130 4.339 4.470 -0.001 0.000 0.235 75 S C 1.845 176.497 174.600 0.086 0.000 1.019 75 S CA 1.358 59.615 58.200 0.096 0.000 0.982 75 S CB -1.064 62.182 63.200 0.077 0.000 0.789 75 S HN 1.069 nan 8.310 nan 0.000 0.490 76 S N -0.080 115.647 115.700 0.045 0.000 2.540 76 S HA 0.210 4.679 4.470 -0.001 0.000 0.218 76 S C 0.329 174.929 174.600 -0.001 0.000 0.977 76 S CA -0.465 57.757 58.200 0.038 0.000 0.918 76 S CB -0.437 62.775 63.200 0.020 0.000 0.806 76 S HN 0.359 nan 8.310 nan 0.000 0.496 77 T N 3.358 117.859 114.554 -0.088 0.000 2.799 77 T HA 0.323 4.673 4.350 -0.001 0.000 0.296 77 T C -0.862 173.684 174.700 -0.256 0.000 0.947 77 T CA -0.019 61.906 62.100 -0.292 0.000 1.141 77 T CB -0.070 68.363 68.868 -0.724 0.000 0.891 77 T HN 0.370 nan 8.240 nan 0.000 0.533 78 F N 6.774 126.538 119.950 -0.310 0.000 2.415 78 F HA 0.428 4.954 4.527 -0.002 0.000 0.348 78 F C -1.935 173.665 175.800 -0.333 0.000 1.119 78 F CA -2.662 55.184 58.000 -0.257 0.000 1.069 78 F CB 1.141 40.063 39.000 -0.131 0.000 1.124 78 F HN 0.342 nan 8.300 nan 0.000 0.472 79 P HA 0.163 nan 4.420 nan 0.000 0.268 79 P C -2.865 174.272 177.300 -0.271 0.000 1.204 79 P CA -0.789 61.993 63.100 -0.529 0.000 0.768 79 P CB 0.726 32.000 31.700 -0.710 0.000 0.842 80 P HA 0.227 nan 4.420 nan 0.000 0.314 80 P C 0.476 177.784 177.300 0.014 0.000 1.306 80 P CA -0.130 62.984 63.100 0.024 0.000 0.782 80 P CB 0.680 32.388 31.700 0.013 0.000 1.337 81 G N -0.732 108.091 108.800 0.037 0.000 2.157 81 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.248 81 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.248 81 G C 0.343 175.266 174.900 0.038 0.000 0.979 81 G CA 0.355 45.470 45.100 0.025 0.000 0.650 81 G HN 0.940 nan 8.290 nan 0.000 0.529 82 R N -0.347 120.200 120.500 0.079 0.000 2.641 82 R HA 0.567 4.906 4.340 -0.001 0.000 0.269 82 R C 1.082 177.426 176.300 0.075 0.000 1.074 82 R CA 0.571 56.725 56.100 0.091 0.000 1.133 82 R CB 0.413 30.818 30.300 0.176 0.000 1.029 82 R HN 0.437 nan 8.270 nan 0.000 0.488 83 T N -1.708 112.881 114.554 0.059 0.000 3.040 83 T HA 0.215 4.564 4.350 -0.001 0.000 0.266 83 T C 0.420 175.165 174.700 0.075 0.000 1.005 83 T CA 0.012 62.145 62.100 0.056 0.000 0.906 83 T CB 0.021 68.907 68.868 0.031 0.000 1.082 83 T HN 0.486 nan 8.240 nan 0.000 0.531 84 V N -1.615 118.355 119.914 0.093 0.000 3.074 84 V HA 0.669 4.788 4.120 -0.001 0.000 0.314 84 V C 0.147 176.307 176.094 0.110 0.000 1.117 84 V CA -1.740 60.631 62.300 0.119 0.000 1.014 84 V CB 1.456 33.352 31.823 0.121 0.000 1.057 84 V HN 0.265 nan 8.190 nan 0.000 0.438 85 L N -0.072 121.174 121.223 0.037 0.000 3.597 85 L HA -0.153 4.187 4.340 -0.001 0.000 0.440 85 L C 1.027 177.921 176.870 0.039 0.000 1.277 85 L CA 0.571 55.245 54.840 -0.276 0.000 0.852 85 L CB -1.110 40.689 42.059 -0.433 0.000 1.708 85 L HN 0.911 nan 8.230 nan 0.000 0.885 86 K N -0.327 120.196 120.400 0.204 0.000 2.373 86 K HA 0.165 4.484 4.320 -0.001 0.000 0.200 86 K C 0.627 177.343 176.600 0.193 0.000 1.054 86 K CA -0.014 56.379 56.287 0.178 0.000 1.065 86 K CB 0.346 32.919 32.500 0.123 0.000 0.886 86 K HN 0.470 nan 8.250 nan 0.000 0.546 87 N N 2.744 121.614 118.700 0.283 0.000 2.406 87 N HA 0.006 4.745 4.740 -0.001 0.000 0.265 87 N C 0.663 176.131 175.510 -0.070 0.000 1.203 87 N CA -0.178 52.914 53.050 0.071 0.000 0.945 87 N CB 0.411 38.919 38.487 0.035 0.000 1.165 87 N HN -0.008 nan 8.380 nan 0.000 0.485 88 N N 2.865 121.519 118.700 -0.078 0.000 2.348 88 N HA -0.174 4.566 4.740 -0.001 0.000 0.185 88 N C 1.389 176.770 175.510 -0.215 0.000 1.019 88 N CA 0.625 53.617 53.050 -0.097 0.000 0.880 88 N CB -0.146 38.301 38.487 -0.067 0.000 0.965 88 N HN 0.626 nan 8.380 nan 0.000 0.437 89 A N -0.112 122.460 122.820 -0.414 0.000 2.125 89 A HA -0.115 4.204 4.320 -0.001 0.000 0.219 89 A C 0.983 178.214 177.584 -0.588 0.000 1.156 89 A CA 0.897 52.600 52.037 -0.556 0.000 0.671 89 A CB -0.526 18.008 19.000 -0.776 0.000 0.794 89 A HN 0.442 nan 8.150 nan 0.000 0.459 90 Y N -0.922 119.249 120.300 -0.215 0.000 2.636 90 Y HA 0.399 4.949 4.550 -0.001 0.000 0.260 90 Y C 1.423 177.250 175.900 -0.123 0.000 1.177 90 Y CA -0.221 57.708 58.100 -0.286 0.000 1.209 90 Y CB 0.082 37.958 38.460 -0.974 0.000 1.166 90 Y HN 0.323 nan 8.280 nan 0.000 0.531 91 G N 3.361 112.174 108.800 0.021 0.000 2.325 91 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.274 91 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.274 91 G C -2.575 172.423 174.900 0.164 0.000 0.921 91 G CA -0.792 44.352 45.100 0.073 0.000 1.340 91 G HN 0.195 nan 8.290 nan 0.000 0.447 92 P HA 0.331 nan 4.420 nan 0.000 0.271 92 P C 0.225 177.535 177.300 0.018 0.000 1.216 92 P CA 0.113 63.332 63.100 0.198 0.000 0.771 92 P CB 1.117 32.922 31.700 0.174 0.000 0.864 93 I N 3.537 124.082 120.570 -0.042 0.000 2.389 93 I HA 0.238 4.407 4.170 -0.001 0.000 0.288 93 I C 0.679 176.669 176.117 -0.212 0.000 0.999 93 I CA -0.747 60.488 61.300 -0.108 0.000 1.129 93 I CB 1.764 39.721 38.000 -0.071 0.000 1.288 93 I HN 0.337 nan 8.210 nan 0.000 0.444 94 Q N 7.092 126.701 119.800 -0.318 0.000 2.274 94 Q HA 0.826 5.165 4.340 -0.001 0.000 0.260 94 Q C -1.325 174.510 176.000 -0.275 0.000 0.974 94 Q CA -0.803 54.667 55.803 -0.554 0.000 0.876 94 Q CB 2.766 30.748 28.738 -1.260 0.000 1.297 94 Q HN 0.556 nan 8.270 nan 0.000 0.446 95 I N 1.027 121.561 120.570 -0.061 0.000 2.582 95 I HA 0.733 4.902 4.170 -0.001 0.000 0.292 95 I C -1.109 175.212 176.117 0.340 0.000 1.066 95 I CA -1.024 60.338 61.300 0.103 0.000 1.053 95 I CB 2.360 40.396 38.000 0.061 0.000 1.241 95 I HN 0.839 nan 8.210 nan 0.000 0.421 96 A N 3.177 126.161 122.820 0.274 0.000 2.393 96 A HA 0.741 5.060 4.320 -0.001 0.000 0.306 96 A C -1.187 176.518 177.584 0.202 0.000 1.050 96 A CA -0.309 51.915 52.037 0.313 0.000 0.724 96 A CB 1.464 20.628 19.000 0.273 0.000 1.248 96 A HN 0.726 nan 8.150 nan 0.000 0.424 97 D N 1.586 122.114 120.400 0.214 0.000 3.118 97 D HA 0.151 4.790 4.640 -0.001 0.000 0.286 97 D C -0.723 175.678 176.300 0.170 0.000 1.255 97 D CA -0.280 53.813 54.000 0.155 0.000 0.748 97 D CB -0.050 40.823 40.800 0.123 0.000 1.332 97 D HN 0.484 nan 8.370 nan 0.000 0.575 98 N N 0.572 119.388 118.700 0.194 0.000 2.379 98 N HA 0.282 5.021 4.740 -0.001 0.000 0.260 98 N C -0.527 175.077 175.510 0.156 0.000 1.254 98 N CA -0.164 53.013 53.050 0.212 0.000 0.958 98 N CB 0.892 39.546 38.487 0.279 0.000 1.208 98 N HN 0.225 nan 8.380 nan 0.000 0.532 99 D N -0.362 120.128 120.400 0.149 0.000 2.714 99 D HA 0.275 4.914 4.640 -0.001 0.000 0.264 99 D C -2.052 174.305 176.300 0.095 0.000 1.231 99 D CA -1.667 52.394 54.000 0.101 0.000 0.802 99 D CB 0.733 41.573 40.800 0.067 0.000 1.319 99 D HN 0.060 nan 8.370 nan 0.000 0.528 100 P HA -0.167 nan 4.420 nan 0.000 0.216 100 P C 1.068 178.408 177.300 0.066 0.000 1.154 100 P CA 1.231 64.433 63.100 0.170 0.000 0.865 100 P CB 0.416 32.233 31.700 0.196 0.000 0.789 101 E N -0.432 119.795 120.200 0.046 0.000 2.204 101 E HA -0.172 4.177 4.350 -0.001 0.000 0.195 101 E C 1.406 177.984 176.600 -0.036 0.000 0.990 101 E CA 0.978 57.386 56.400 0.013 0.000 0.821 101 E CB -0.281 29.432 29.700 0.022 0.000 0.750 101 E HN 0.401 nan 8.360 nan 0.000 0.477 102 K N -0.515 119.853 120.400 -0.053 0.000 2.374 102 K HA 0.120 4.439 4.320 -0.001 0.000 0.196 102 K C 0.607 177.087 176.600 -0.201 0.000 1.023 102 K CA 0.386 56.620 56.287 -0.087 0.000 1.103 102 K CB 1.049 33.524 32.500 -0.042 0.000 0.848 102 K HN 0.154 nan 8.250 nan 0.000 0.528 103 G N 2.341 110.931 108.800 -0.350 0.000 2.256 103 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.272 103 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.272 103 G C -0.190 174.389 174.900 -0.535 0.000 1.076 103 G CA -0.067 44.469 45.100 -0.939 0.000 0.882 103 G HN 0.261 nan 8.290 nan 0.000 0.497 104 I N -0.093 120.411 120.570 -0.109 0.000 2.498 104 I HA 0.524 4.694 4.170 -0.001 0.000 0.290 104 I C 0.222 176.487 176.117 0.247 0.000 1.032 104 I CA -0.977 60.379 61.300 0.093 0.000 1.073 104 I CB 1.847 39.883 38.000 0.060 0.000 1.251 104 I HN -0.040 nan 8.210 nan 0.000 0.426 105 L N 6.248 127.653 121.223 0.302 0.000 2.333 105 L HA 0.562 4.901 4.340 -0.001 0.000 0.280 105 L C -0.536 176.495 176.870 0.268 0.000 1.004 105 L CA -0.498 54.553 54.840 0.352 0.000 0.820 105 L CB 1.734 44.035 42.059 0.405 0.000 1.247 105 L HN 0.573 nan 8.230 nan 0.000 0.416 106 N N 4.153 123.027 118.700 0.290 0.000 2.500 106 N HA 0.513 5.252 4.740 -0.001 0.000 0.291 106 N C -1.656 174.010 175.510 0.260 0.000 1.092 106 N CA -0.219 52.919 53.050 0.146 0.000 0.890 106 N CB 2.041 40.603 38.487 0.126 0.000 1.466 106 N HN 0.459 nan 8.380 nan 0.000 0.507 107 F N 0.881 120.948 119.950 0.196 0.000 2.645 107 F HA 0.934 5.460 4.527 -0.000 0.000 0.310 107 F C -1.214 174.706 175.800 0.200 0.000 1.102 107 F CA -1.059 57.065 58.000 0.207 0.000 0.952 107 F CB 1.135 40.216 39.000 0.135 0.000 1.326 107 F HN 0.389 nan 8.300 nan 0.000 0.456 108 A N 1.710 124.736 122.820 0.344 0.000 2.587 108 A HA 0.907 5.227 4.320 -0.001 0.000 0.293 108 A C -2.391 175.101 177.584 -0.153 0.000 1.087 108 A CA -0.829 51.132 52.037 -0.127 0.000 0.692 108 A CB 2.006 20.949 19.000 -0.095 0.000 1.291 108 A HN 1.564 nan 8.150 nan 0.000 0.407 109 L N 0.118 120.955 121.223 -0.643 0.000 2.505 109 L HA 0.919 5.258 4.340 -0.001 0.000 0.259 109 L C -0.656 176.019 176.870 -0.324 0.000 0.952 109 L CA 0.536 55.157 54.840 -0.364 0.000 0.840 109 L CB 1.873 43.883 42.059 -0.081 0.000 1.358 109 L HN 2.027 nan 8.230 nan 0.000 0.409 110 A N 2.432 125.124 122.820 -0.214 0.000 2.605 110 A HA 0.657 4.976 4.320 -0.001 0.000 0.294 110 A C -2.093 175.448 177.584 -0.072 0.000 1.062 110 A CA -0.517 51.406 52.037 -0.190 0.000 0.682 110 A CB 0.724 19.619 19.000 -0.175 0.000 1.278 110 A HN 0.514 nan 8.150 nan 0.000 0.410 111 Y N 1.465 121.714 120.300 -0.085 0.000 2.359 111 Y HA 0.297 4.846 4.550 -0.001 0.000 0.330 111 Y C 2.022 177.926 175.900 0.008 0.000 1.143 111 Y CA 0.106 58.187 58.100 -0.032 0.000 1.318 111 Y CB 1.340 39.756 38.460 -0.074 0.000 1.234 111 Y HN 0.839 nan 8.280 nan 0.000 0.522 112 S N 2.069 117.901 115.700 0.219 0.000 2.388 112 S HA -0.118 4.351 4.470 -0.001 0.000 0.223 112 S C 0.761 175.492 174.600 0.218 0.000 1.034 112 S CA 0.444 58.733 58.200 0.147 0.000 0.963 112 S CB -0.482 62.776 63.200 0.097 0.000 0.827 112 S HN 0.548 nan 8.310 nan 0.000 0.481 113 Y N 4.430 124.780 120.300 0.084 0.000 2.735 113 Y HA 0.420 4.969 4.550 -0.001 0.000 0.354 113 Y C 1.105 177.051 175.900 0.077 0.000 1.288 113 Y CA -2.439 55.706 58.100 0.075 0.000 1.836 113 Y CB -0.945 37.571 38.460 0.092 0.000 1.920 113 Y HN 0.392 nan 8.280 nan 0.000 0.438 114 I N -0.371 120.237 120.570 0.063 0.000 2.614 114 I HA -0.052 4.117 4.170 -0.001 0.000 0.258 114 I C 1.967 177.966 176.117 -0.197 0.000 1.189 114 I CA 1.358 62.693 61.300 0.058 0.000 1.462 114 I CB -0.460 37.651 38.000 0.185 0.000 1.092 114 I HN 0.366 nan 8.210 nan 0.000 0.442 115 A N 2.215 124.823 122.820 -0.353 0.000 1.898 115 A HA 0.012 4.332 4.320 -0.001 0.000 0.216 115 A C 2.427 179.600 177.584 -0.685 0.000 1.181 115 A CA 1.694 53.464 52.037 -0.446 0.000 0.620 115 A CB -1.488 17.345 19.000 -0.279 0.000 0.819 115 A HN 0.511 nan 8.150 nan 0.000 0.442 116 G N -1.749 106.302 108.800 -1.249 0.000 2.408 116 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.217 116 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.217 116 G C 1.540 176.042 174.900 -0.663 0.000 1.150 116 G CA 1.243 45.799 45.100 -0.907 0.000 0.776 116 G HN 0.553 nan 8.290 nan 0.000 0.542 117 Y N 1.560 121.208 120.300 -1.086 0.000 2.145 117 Y HA -0.070 4.479 4.550 -0.001 0.000 0.286 117 Y C 2.642 178.162 175.900 -0.633 0.000 1.145 117 Y CA 1.942 59.334 58.100 -1.180 0.000 1.148 117 Y CB -0.415 37.571 38.460 -0.790 0.000 0.981 117 Y HN 0.215 nan 8.280 nan 0.000 0.507 118 K N 0.436 120.333 120.400 -0.838 0.000 2.147 118 K HA -0.202 4.118 4.320 -0.001 0.000 0.205 118 K C 1.870 177.884 176.600 -0.976 0.000 1.049 118 K CA 1.760 57.140 56.287 -1.513 0.000 0.936 118 K CB -0.197 31.449 32.500 -1.424 0.000 0.722 118 K HN 0.481 nan 8.250 nan 0.000 0.446 119 E N -0.248 119.594 120.200 -0.597 0.000 2.265 119 E HA -0.156 4.194 4.350 -0.001 0.000 0.196 119 E C 1.716 178.165 176.600 -0.252 0.000 0.996 119 E CA 1.606 57.790 56.400 -0.360 0.000 0.832 119 E CB -0.032 29.525 29.700 -0.239 0.000 0.756 119 E HN 0.551 nan 8.360 nan 0.000 0.491 120 T N -2.882 111.527 114.554 -0.242 0.000 3.035 120 T HA 0.027 4.376 4.350 -0.001 0.000 0.268 120 T C 1.695 176.353 174.700 -0.070 0.000 1.109 120 T CA 0.762 62.815 62.100 -0.079 0.000 1.119 120 T CB -0.016 68.875 68.868 0.038 0.000 0.900 120 T HN 0.280 nan 8.240 nan 0.000 0.503 121 G N 0.279 108.970 108.800 -0.182 0.000 2.168 121 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.263 121 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.263 121 G C 0.091 175.086 174.900 0.158 0.000 0.977 121 G CA 0.214 45.280 45.100 -0.057 0.000 0.659 121 G HN 0.922 nan 8.290 nan 0.000 0.533 122 V N 0.273 120.308 119.914 0.202 0.000 2.524 122 V HA 0.782 4.901 4.120 -0.001 0.000 0.297 122 V C 0.400 176.644 176.094 0.250 0.000 1.035 122 V CA -0.504 61.926 62.300 0.216 0.000 0.867 122 V CB 1.386 33.297 31.823 0.148 0.000 1.004 122 V HN 1.093 nan 8.190 nan 0.000 0.426 123 A N 3.689 126.560 122.820 0.084 0.000 2.293 123 A HA 0.735 5.054 4.320 -0.001 0.000 0.302 123 A C 0.034 177.705 177.584 0.145 0.000 1.119 123 A CA -0.563 51.448 52.037 -0.044 0.000 0.823 123 A CB 0.529 19.138 19.000 -0.652 0.000 1.097 123 A HN 0.836 nan 8.150 nan 0.000 0.491 124 E N 1.008 121.410 120.200 0.336 0.000 2.001 124 E HA 0.183 4.532 4.350 -0.001 0.000 0.279 124 E C -0.344 176.362 176.600 0.178 0.000 1.045 124 E CA 0.018 56.578 56.400 0.265 0.000 0.833 124 E CB 0.616 30.521 29.700 0.341 0.000 1.077 124 E HN 0.720 nan 8.360 nan 0.000 0.397 125 E N 1.045 121.270 120.200 0.043 0.000 2.476 125 E HA 0.095 4.445 4.350 -0.001 0.000 0.199 125 E C -0.264 176.242 176.600 -0.156 0.000 1.021 125 E CA 0.129 56.496 56.400 -0.056 0.000 0.907 125 E CB 0.780 30.442 29.700 -0.064 0.000 0.974 125 E HN 0.123 nan 8.360 nan 0.000 0.489 126 S N -0.227 115.400 115.700 -0.122 0.000 2.540 126 S HA 0.746 5.215 4.470 -0.001 0.000 0.275 126 S C -0.252 174.276 174.600 -0.120 0.000 1.123 126 S CA -0.412 57.698 58.200 -0.150 0.000 0.907 126 S CB 2.174 65.317 63.200 -0.096 0.000 1.081 126 S HN 0.316 nan 8.310 nan 0.000 0.476 127 G N 1.086 109.796 108.800 -0.150 0.000 2.343 127 G HA2 0.317 4.277 3.960 -0.001 0.000 0.289 127 G HA3 0.317 4.277 3.960 -0.001 0.000 0.289 127 G C -1.940 172.887 174.900 -0.122 0.000 1.295 127 G CA -0.971 44.069 45.100 -0.100 0.000 0.869 127 G HN 0.661 nan 8.290 nan 0.000 0.522 128 I N 1.203 121.730 120.570 -0.071 0.000 2.396 128 I HA 0.388 4.557 4.170 -0.001 0.000 0.292 128 I C 1.409 177.497 176.117 -0.048 0.000 0.999 128 I CA -0.575 60.684 61.300 -0.068 0.000 1.310 128 I CB 1.489 39.468 38.000 -0.035 0.000 1.404 128 I HN 0.618 nan 8.210 nan 0.000 0.496 129 I N 2.321 122.842 120.570 -0.083 0.000 4.288 129 I HA 0.648 4.817 4.170 -0.001 0.000 0.331 129 I C 0.470 176.625 176.117 0.063 0.000 1.322 129 I CA -0.084 61.198 61.300 -0.031 0.000 1.149 129 I CB 0.606 38.398 38.000 -0.346 0.000 1.112 129 I HN 0.510 nan 8.210 nan 0.000 0.403 130 A N 1.123 123.944 122.820 0.002 0.000 2.594 130 A HA 0.668 4.988 4.320 -0.001 0.000 0.296 130 A C -1.449 176.099 177.584 -0.060 0.000 1.056 130 A CA -0.692 51.326 52.037 -0.032 0.000 0.693 130 A CB 1.330 20.329 19.000 -0.001 0.000 1.278 130 A HN 0.156 nan 8.150 nan 0.000 0.408 131 K N 1.508 121.855 120.400 -0.090 0.000 2.545 131 K HA 0.650 4.970 4.320 -0.001 0.000 0.252 131 K C -1.523 175.008 176.600 -0.116 0.000 0.948 131 K CA -0.213 56.022 56.287 -0.087 0.000 0.827 131 K CB 1.797 34.265 32.500 -0.054 0.000 1.128 131 K HN 0.609 nan 8.250 nan 0.000 0.429 132 I N 1.500 121.969 120.570 -0.169 0.000 2.465 132 I HA 0.334 4.503 4.170 -0.001 0.000 0.291 132 I C 0.509 176.390 176.117 -0.393 0.000 1.014 132 I CA -0.913 60.173 61.300 -0.357 0.000 1.093 132 I CB 2.100 39.783 38.000 -0.527 0.000 1.267 132 I HN 0.579 nan 8.210 nan 0.000 0.431 133 G N 5.121 113.644 108.800 -0.461 0.000 2.356 133 G HA2 0.622 4.581 3.960 -0.001 0.000 0.298 133 G HA3 0.622 4.581 3.960 -0.001 0.000 0.298 133 G C -1.155 173.401 174.900 -0.572 0.000 1.145 133 G CA -0.167 44.751 45.100 -0.304 0.000 0.850 133 G HN 0.381 nan 8.290 nan 0.000 0.487 134 F N 1.223 121.103 119.950 -0.117 0.000 2.500 134 F HA 0.360 4.886 4.527 -0.001 0.000 0.349 134 F C 0.540 176.295 175.800 -0.075 0.000 1.127 134 F CA -0.864 57.051 58.000 -0.141 0.000 0.998 134 F CB 2.222 41.172 39.000 -0.084 0.000 1.237 134 F HN 0.314 nan 8.300 nan 0.000 0.439 135 K N 4.604 125.034 120.400 0.051 0.000 2.276 135 K HA 0.428 4.748 4.320 -0.001 0.000 0.283 135 K C -0.274 176.361 176.600 0.058 0.000 1.044 135 K CA -0.352 55.962 56.287 0.046 0.000 0.944 135 K CB 0.632 33.145 32.500 0.021 0.000 1.012 135 K HN 0.641 nan 8.250 nan 0.000 0.472 136 I N 6.497 127.091 120.570 0.040 0.000 2.494 136 I HA -0.083 4.086 4.170 -0.001 0.000 0.289 136 I C 0.621 176.752 176.117 0.024 0.000 1.106 136 I CA -0.296 61.018 61.300 0.023 0.000 1.369 136 I CB 0.508 38.510 38.000 0.004 0.000 1.410 136 I HN 0.660 nan 8.210 nan 0.000 0.523 137 L N 5.732 126.974 121.223 0.030 0.000 2.298 137 L HA 0.198 4.538 4.340 -0.001 0.000 0.209 137 L C 0.686 177.566 176.870 0.017 0.000 1.084 137 L CA 1.167 56.025 54.840 0.029 0.000 0.816 137 L CB -0.370 41.715 42.059 0.043 0.000 0.967 137 L HN 0.578 nan 8.230 nan 0.000 0.460 138 Q N -1.070 118.736 119.800 0.010 0.000 2.421 138 Q HA 0.289 4.629 4.340 -0.001 0.000 0.280 138 Q C -0.628 175.366 176.000 -0.012 0.000 1.085 138 Q CA -0.767 55.036 55.803 0.000 0.000 0.807 138 Q CB 2.361 31.099 28.738 0.000 0.000 1.405 138 Q HN -0.296 nan 8.270 nan 0.000 0.419 139 K N 1.961 122.353 120.400 -0.014 0.000 2.751 139 K HA 0.172 4.492 4.320 -0.001 0.000 0.252 139 K C -1.022 175.562 176.600 -0.026 0.000 1.277 139 K CA 0.163 56.437 56.287 -0.021 0.000 1.226 139 K CB -0.006 32.484 32.500 -0.017 0.000 1.658 139 K HN 0.162 nan 8.250 nan 0.000 0.303 140 K N -0.236 120.145 120.400 -0.033 0.000 2.435 140 K HA 0.356 4.675 4.320 -0.001 0.000 0.251 140 K C -0.575 175.994 176.600 -0.052 0.000 0.954 140 K CA -0.791 55.475 56.287 -0.036 0.000 0.820 140 K CB 1.849 34.333 32.500 -0.027 0.000 1.292 140 K HN -0.040 nan 8.250 nan 0.000 0.436 141 S N 0.892 116.561 115.700 -0.052 0.000 2.525 141 S HA 0.178 4.647 4.470 -0.001 0.000 0.285 141 S C 0.280 174.837 174.600 -0.071 0.000 1.283 141 S CA 0.333 58.494 58.200 -0.066 0.000 1.072 141 S CB 0.247 63.415 63.200 -0.053 0.000 0.867 141 S HN 0.533 nan 8.310 nan 0.000 0.492 142 T N 1.224 115.717 114.554 -0.102 0.000 2.843 142 T HA 0.718 5.068 4.350 -0.001 0.000 0.302 142 T C -1.658 172.956 174.700 -0.144 0.000 1.232 142 T CA -0.373 61.665 62.100 -0.103 0.000 1.009 142 T CB 1.448 70.259 68.868 -0.096 0.000 1.254 142 T HN 0.745 nan 8.240 nan 0.000 0.504 143 A N 1.262 124.010 122.820 -0.119 0.000 2.475 143 A HA 0.873 5.193 4.320 -0.001 0.000 0.301 143 A C -0.885 176.634 177.584 -0.108 0.000 1.059 143 A CA -0.542 51.417 52.037 -0.131 0.000 0.710 143 A CB 1.688 20.640 19.000 -0.079 0.000 1.288 143 A HN 1.496 nan 8.150 nan 0.000 0.408 144 V N 1.407 121.245 119.914 -0.127 0.000 2.876 144 V HA 0.994 5.113 4.120 -0.001 0.000 0.312 144 V C -1.337 174.716 176.094 -0.067 0.000 1.085 144 V CA -0.491 61.761 62.300 -0.079 0.000 0.945 144 V CB 1.983 33.689 31.823 -0.194 0.000 1.017 144 V HN 1.510 nan 8.190 nan 0.000 0.428 145 K N 3.804 124.160 120.400 -0.074 0.000 2.711 145 K HA 0.373 4.692 4.320 -0.001 0.000 0.294 145 K C -1.626 174.897 176.600 -0.127 0.000 1.037 145 K CA -0.572 55.638 56.287 -0.128 0.000 0.858 145 K CB 0.804 33.306 32.500 0.003 0.000 1.521 145 K HN 0.579 nan 8.250 nan 0.000 0.386 146 F N 1.249 121.230 119.950 0.051 0.000 2.484 146 F HA 0.335 4.861 4.527 -0.000 0.000 0.360 146 F C 0.943 176.766 175.800 0.038 0.000 1.101 146 F CA 0.405 58.430 58.000 0.043 0.000 1.251 146 F CB 0.851 39.870 39.000 0.032 0.000 1.132 146 F HN 0.479 nan 8.300 nan 0.000 0.570 147 Q N 2.345 122.270 119.800 0.208 0.000 2.309 147 Q HA 0.218 4.557 4.340 -0.001 0.000 0.273 147 Q C -1.572 174.491 176.000 0.105 0.000 1.040 147 Q CA -0.980 54.899 55.803 0.127 0.000 0.834 147 Q CB 1.838 30.627 28.738 0.084 0.000 1.345 147 Q HN 0.538 nan 8.270 nan 0.000 0.414 148 D N 1.678 122.124 120.400 0.077 0.000 2.400 148 D HA 0.161 4.801 4.640 -0.001 0.000 0.238 148 D C -0.449 175.884 176.300 0.056 0.000 1.157 148 D CA 0.875 54.912 54.000 0.061 0.000 0.889 148 D CB 1.438 42.263 40.800 0.041 0.000 1.199 148 D HN 0.489 nan 8.370 nan 0.000 0.436 149 T N 0.748 115.334 114.554 0.053 0.000 2.894 149 T HA 0.172 4.521 4.350 -0.001 0.000 0.309 149 T C 1.022 175.748 174.700 0.044 0.000 1.208 149 T CA -0.815 61.314 62.100 0.049 0.000 1.016 149 T CB 0.775 69.677 68.868 0.057 0.000 1.192 149 T HN 0.044 nan 8.240 nan 0.000 0.491 150 L N 2.845 124.091 121.223 0.038 0.000 2.265 150 L HA 0.011 4.350 4.340 -0.001 0.000 0.215 150 L C 2.596 179.489 176.870 0.040 0.000 1.117 150 L CA 2.144 57.005 54.840 0.035 0.000 0.782 150 L CB -1.457 40.620 42.059 0.029 0.000 0.914 150 L HN 0.894 nan 8.230 nan 0.000 0.441 151 S N -1.954 113.773 115.700 0.046 0.000 2.603 151 S HA 0.058 4.527 4.470 -0.001 0.000 0.220 151 S C 0.993 175.629 174.600 0.059 0.000 0.967 151 S CA 0.045 58.275 58.200 0.050 0.000 0.920 151 S CB -0.126 63.105 63.200 0.052 0.000 0.773 151 S HN 0.381 nan 8.310 nan 0.000 0.529 152 M N 2.716 122.352 119.600 0.061 0.000 2.952 152 M HA 0.348 4.827 4.480 -0.001 0.000 0.259 152 M C -2.904 173.432 176.300 0.060 0.000 1.306 152 M CA -1.615 53.728 55.300 0.071 0.000 0.626 152 M CB 1.786 34.434 32.600 0.080 0.000 1.423 152 M HN -0.015 nan 8.290 nan 0.000 0.459 153 P HA 0.142 nan 4.420 nan 0.000 0.268 153 P C 0.887 178.211 177.300 0.041 0.000 1.204 153 P CA 0.943 64.067 63.100 0.041 0.000 0.768 153 P CB 0.959 32.681 31.700 0.038 0.000 0.842 154 G N 1.379 110.195 108.800 0.027 0.000 2.159 154 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.256 154 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.256 154 G C 0.419 175.324 174.900 0.009 0.000 0.977 154 G CA 0.120 45.230 45.100 0.018 0.000 0.652 154 G HN 0.897 nan 8.290 nan 0.000 0.531 155 A N -0.415 122.415 122.820 0.017 0.000 2.346 155 A HA 0.712 5.031 4.320 -0.001 0.000 0.252 155 A C 0.566 178.137 177.584 -0.021 0.000 1.089 155 A CA 0.008 52.051 52.037 0.010 0.000 0.797 155 A CB 0.373 19.395 19.000 0.037 0.000 1.047 155 A HN 0.800 nan 8.150 nan 0.000 0.494 156 I N 2.095 122.640 120.570 -0.041 0.000 2.313 156 I HA 0.145 4.314 4.170 -0.001 0.000 0.286 156 I C 0.693 176.775 176.117 -0.057 0.000 1.091 156 I CA 0.452 61.692 61.300 -0.100 0.000 1.216 156 I CB 0.337 38.184 38.000 -0.256 0.000 1.434 156 I HN 0.908 nan 8.210 nan 0.000 0.487 157 S N 3.408 119.093 115.700 -0.025 0.000 3.628 157 S HA -0.216 4.254 4.470 -0.001 0.000 0.373 157 S C 0.966 175.609 174.600 0.072 0.000 0.968 157 S CA 0.432 58.645 58.200 0.022 0.000 1.215 157 S CB -2.061 61.149 63.200 0.018 0.000 0.912 157 S HN 1.632 nan 8.310 nan 0.000 0.495 158 G N -0.949 107.893 108.800 0.069 0.000 2.143 158 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.248 158 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.248 158 G C 0.361 175.321 174.900 0.099 0.000 0.991 158 G CA 0.639 45.804 45.100 0.108 0.000 0.689 158 G HN 2.625 nan 8.290 nan 0.000 0.522 159 T N -2.941 111.636 114.554 0.039 0.000 2.900 159 T HA 0.747 5.096 4.350 -0.001 0.000 0.295 159 T C -1.003 173.725 174.700 0.047 0.000 1.044 159 T CA -0.669 61.445 62.100 0.022 0.000 0.995 159 T CB 2.828 71.631 68.868 -0.108 0.000 1.072 159 T HN 0.239 nan 8.240 nan 0.000 0.473 160 Q N 2.291 122.100 119.800 0.015 0.000 2.271 160 Q HA 0.472 4.812 4.340 -0.001 0.000 0.268 160 Q C -1.278 174.483 176.000 -0.398 0.000 1.021 160 Q CA -0.532 55.167 55.803 -0.173 0.000 0.802 160 Q CB 2.834 31.482 28.738 -0.150 0.000 1.282 160 Q HN 0.746 nan 8.270 nan 0.000 0.431 161 L N 2.414 123.338 121.223 -0.499 0.000 2.342 161 L HA 0.665 5.004 4.340 -0.001 0.000 0.271 161 L C -0.778 175.691 176.870 -0.668 0.000 1.008 161 L CA -0.799 53.812 54.840 -0.381 0.000 0.818 161 L CB 1.131 43.078 42.059 -0.187 0.000 1.296 161 L HN 0.444 nan 8.230 nan 0.000 0.427 162 F N -0.349 119.626 119.950 0.042 0.000 2.563 162 F HA 0.403 4.930 4.527 -0.001 0.000 0.316 162 F C 0.027 175.794 175.800 -0.056 0.000 1.076 162 F CA -1.037 56.961 58.000 -0.002 0.000 0.921 162 F CB 1.586 40.572 39.000 -0.024 0.000 1.209 162 F HN 0.474 nan 8.300 nan 0.000 0.462 163 D N -0.283 120.220 120.400 0.173 0.000 2.478 163 D HA 0.118 4.757 4.640 -0.001 0.000 0.263 163 D C 0.416 176.834 176.300 0.197 0.000 1.153 163 D CA -0.829 53.212 54.000 0.067 0.000 1.038 163 D CB 0.391 41.198 40.800 0.012 0.000 1.120 163 D HN 0.581 nan 8.370 nan 0.000 0.564 164 W N -0.739 120.607 121.300 0.077 0.000 3.096 164 W HA 0.254 4.913 4.660 -0.002 0.000 0.241 164 W C -0.124 176.405 176.519 0.017 0.000 1.316 164 W CA -0.415 56.968 57.345 0.064 0.000 1.520 164 W CB -0.945 28.482 29.460 -0.056 0.000 1.128 164 W HN 0.145 nan 8.180 nan 0.000 0.707 165 D N -0.341 120.290 120.400 0.386 0.000 2.398 165 D HA 0.158 4.798 4.640 -0.001 0.000 0.210 165 D C 1.972 178.361 176.300 0.148 0.000 1.094 165 D CA 0.925 55.053 54.000 0.213 0.000 0.839 165 D CB 0.239 41.160 40.800 0.203 0.000 0.963 165 D HN 0.270 nan 8.370 nan 0.000 0.506 166 G N 1.260 110.160 108.800 0.165 0.000 2.143 166 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.249 166 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.249 166 G C 0.165 175.158 174.900 0.155 0.000 0.981 166 G CA -0.105 45.063 45.100 0.113 0.000 0.665 166 G HN 0.158 nan 8.290 nan 0.000 0.528 167 E N -0.071 120.249 120.200 0.200 0.000 2.222 167 E HA 0.541 4.890 4.350 -0.001 0.000 0.272 167 E C 0.971 177.740 176.600 0.282 0.000 0.982 167 E CA -0.279 56.246 56.400 0.209 0.000 0.842 167 E CB 2.039 31.823 29.700 0.140 0.000 1.144 167 E HN 0.819 nan 8.360 nan 0.000 0.397 168 V N -0.104 119.953 119.914 0.239 0.000 2.715 168 V HA 0.237 4.356 4.120 -0.001 0.000 0.299 168 V C 0.315 176.433 176.094 0.040 0.000 1.054 168 V CA -0.542 61.814 62.300 0.094 0.000 1.077 168 V CB 0.295 32.151 31.823 0.056 0.000 0.972 168 V HN 0.353 nan 8.190 nan 0.000 0.484 169 I N 5.027 125.593 120.570 -0.006 0.000 2.428 169 I HA 0.587 4.757 4.170 -0.001 0.000 0.296 169 I C 0.647 176.841 176.117 0.129 0.000 0.985 169 I CA 0.255 61.600 61.300 0.075 0.000 1.260 169 I CB 1.399 39.455 38.000 0.092 0.000 1.389 169 I HN 1.105 nan 8.210 nan 0.000 0.484 170 T N -0.141 114.457 114.554 0.074 0.000 2.888 170 T HA 0.696 5.045 4.350 -0.001 0.000 0.288 170 T C 0.669 175.325 174.700 -0.074 0.000 1.063 170 T CA -0.114 61.955 62.100 -0.053 0.000 1.010 170 T CB 1.898 70.724 68.868 -0.070 0.000 1.214 170 T HN 1.026 nan 8.240 nan 0.000 0.533 171 G N 0.163 108.830 108.800 -0.221 0.000 2.179 171 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.260 171 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.260 171 G C -0.049 174.766 174.900 -0.143 0.000 0.977 171 G CA 0.515 45.520 45.100 -0.158 0.000 0.641 171 G HN 1.437 nan 8.290 nan 0.000 0.533 172 Y N 0.457 120.712 120.300 -0.074 0.000 2.326 172 Y HA 0.793 5.343 4.550 0.000 0.000 0.324 172 Y C 0.365 176.208 175.900 -0.094 0.000 1.291 172 Y CA -1.565 56.483 58.100 -0.087 0.000 1.348 172 Y CB 0.748 39.144 38.460 -0.106 0.000 1.294 172 Y HN 0.284 nan 8.280 nan 0.000 0.525 173 E N 0.854 121.117 120.200 0.105 0.000 2.313 173 E HA 0.474 4.824 4.350 -0.001 0.000 0.272 173 E C -1.269 175.380 176.600 0.081 0.000 1.038 173 E CA -0.968 55.448 56.400 0.026 0.000 0.863 173 E CB 1.973 31.680 29.700 0.011 0.000 1.060 173 E HN 0.463 nan 8.360 nan 0.000 0.402 174 V N 4.358 124.270 119.914 -0.003 0.000 2.313 174 V HA 0.241 4.360 4.120 -0.001 0.000 0.278 174 V C -0.222 175.879 176.094 0.010 0.000 1.017 174 V CA -0.457 61.812 62.300 -0.052 0.000 0.823 174 V CB 0.478 32.238 31.823 -0.106 0.000 1.010 174 V HN 0.555 nan 8.190 nan 0.000 0.443 175 I N 5.253 125.848 120.570 0.041 0.000 2.301 175 I HA 0.286 4.455 4.170 -0.001 0.000 0.292 175 I C 0.300 176.530 176.117 0.188 0.000 1.046 175 I CA -0.327 61.026 61.300 0.089 0.000 1.282 175 I CB 0.886 38.920 38.000 0.056 0.000 1.409 175 I HN 0.498 nan 8.210 nan 0.000 0.484 176 Q N 8.170 128.070 119.800 0.167 0.000 2.288 176 Q HA 0.321 4.660 4.340 -0.001 0.000 0.254 176 Q C -1.851 174.216 176.000 0.110 0.000 0.932 176 Q CA -1.302 54.605 55.803 0.173 0.000 0.902 176 Q CB 1.572 30.387 28.738 0.128 0.000 1.203 176 Q HN 0.448 nan 8.270 nan 0.000 0.415 177 P HA 0.132 nan 4.420 nan 0.000 0.310 177 P C -0.566 176.778 177.300 0.073 0.000 1.384 177 P CA -0.050 63.120 63.100 0.115 0.000 0.858 177 P CB 0.388 32.208 31.700 0.201 0.000 2.156 178 D N -2.022 118.425 120.400 0.078 0.000 3.815 178 D HA -0.225 4.415 4.640 -0.001 0.000 0.271 178 D C -0.090 176.160 176.300 -0.083 0.000 2.116 178 D CA 2.452 56.396 54.000 -0.094 0.000 1.090 178 D CB -0.929 39.796 40.800 -0.126 0.000 0.945 178 D HN 0.232 nan 8.370 nan 0.000 1.119 179 V N -2.032 117.813 119.914 -0.114 0.000 6.241 179 V HA -0.210 3.909 4.120 -0.001 0.000 0.343 179 V C -0.033 175.990 176.094 -0.120 0.000 0.346 179 V CA 0.235 62.483 62.300 -0.086 0.000 0.717 179 V CB -1.566 30.227 31.823 -0.050 0.000 0.362 179 V HN 0.428 nan 8.190 nan 0.000 1.499 180 L N 1.750 122.858 121.223 -0.192 0.000 2.623 180 L HA 0.247 4.586 4.340 -0.001 0.000 0.281 180 L C 0.798 177.575 176.870 -0.155 0.000 1.150 180 L CA 0.797 55.499 54.840 -0.230 0.000 0.965 180 L CB 0.446 42.273 42.059 -0.386 0.000 1.303 180 L HN 0.355 nan 8.230 nan 0.000 0.467 181 S N 4.454 120.087 115.700 -0.111 0.000 2.457 181 S HA 0.709 5.178 4.470 -0.001 0.000 0.289 181 S C -0.302 174.256 174.600 -0.070 0.000 1.163 181 S CA -0.473 57.679 58.200 -0.080 0.000 1.078 181 S CB 1.783 64.948 63.200 -0.059 0.000 0.987 181 S HN 0.312 nan 8.310 nan 0.000 0.482 182 L N 0.000 121.186 121.223 -0.062 0.000 2.949 182 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 182 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 182 L CB 0.000 42.027 42.059 -0.054 0.000 0.961 182 L HN 0.000 nan 8.230 nan 0.000 0.502