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 2z9o_1_A DATA FIRST_RESID 21 DATA SEQUENCE SNDLTEAAYS LSRDQKRMLY LFVDQIRXXX XXXXXXDGIC EIHVAKYAEI DATA SEQUENCE FGLTSAEASK DIRQALKSFA GKEVVFYRPE EDAGDEKGYE SFPWFIKRAH DATA SEQUENCE SPSRGLYSVH INPYLIPFFI GLQNRFTQFR LSETKEITNP YAMRLYESLC DATA SEQUENCE QYRKPDGSGI VSLKIDWIIE RYQLPQSYQR MPDFRRRFLQ VCVNEINSRT DATA SEQUENCE PMRLSYIEKK KGRQTTHIVF SFRDITSMTT G 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.608 174.600 0.014 0.000 1.055 21 S CA 0.000 58.203 58.200 0.004 0.000 1.107 21 S CB 0.000 63.202 63.200 0.003 0.000 0.593 22 N N 2.106 120.813 118.700 0.011 0.000 2.439 22 N HA 0.352 5.091 4.740 -0.002 0.000 0.249 22 N C -0.725 174.743 175.510 -0.070 0.000 1.003 22 N CA -0.170 52.893 53.050 0.021 0.000 0.942 22 N CB 1.249 39.788 38.487 0.086 0.000 1.115 22 N HN 0.434 nan 8.380 nan 0.000 0.505 23 D N 3.127 123.420 120.400 -0.179 0.000 2.097 23 D HA -0.169 4.469 4.640 -0.002 0.000 0.197 23 D C 1.901 178.032 176.300 -0.282 0.000 0.984 23 D CA 0.348 54.191 54.000 -0.262 0.000 0.826 23 D CB 0.027 40.596 40.800 -0.385 0.000 0.973 23 D HN 0.454 nan 8.370 nan 0.000 0.460 24 L N 1.315 122.287 121.223 -0.418 0.000 2.151 24 L HA -0.223 4.116 4.340 -0.002 0.000 0.215 24 L C 1.524 178.394 176.870 0.000 0.000 1.084 24 L CA 1.821 56.516 54.840 -0.241 0.000 0.764 24 L CB -1.035 40.945 42.059 -0.131 0.000 0.891 24 L HN 0.076 nan 8.230 nan 0.000 0.435 25 T N -0.642 113.905 114.554 -0.012 0.000 2.770 25 T HA -0.127 4.222 4.350 -0.002 0.000 0.258 25 T C 1.578 176.298 174.700 0.034 0.000 1.039 25 T CA 1.055 63.154 62.100 -0.002 0.000 1.143 25 T CB -0.237 68.632 68.868 0.003 0.000 0.866 25 T HN 0.382 nan 8.240 nan 0.000 0.428 26 E N 1.110 121.322 120.200 0.021 0.000 2.501 26 E HA -0.002 4.347 4.350 -0.002 0.000 0.203 26 E C 2.022 178.645 176.600 0.038 0.000 1.072 26 E CA 0.510 56.926 56.400 0.026 0.000 0.885 26 E CB -0.110 29.539 29.700 -0.085 0.000 0.813 26 E HN 0.513 nan 8.360 nan 0.000 0.556 27 A N 0.823 123.680 122.820 0.062 0.000 1.942 27 A HA 0.248 4.566 4.320 -0.002 0.000 0.209 27 A C 2.301 179.989 177.584 0.174 0.000 1.214 27 A CA 0.734 52.868 52.037 0.161 0.000 0.686 27 A CB -0.311 18.838 19.000 0.249 0.000 0.871 27 A HN 0.261 nan 8.150 nan 0.000 0.460 28 A N -0.483 122.394 122.820 0.096 0.000 1.859 28 A HA -0.211 4.108 4.320 -0.002 0.000 0.217 28 A C 2.042 179.487 177.584 -0.231 0.000 1.198 28 A CA 1.869 53.820 52.037 -0.142 0.000 0.629 28 A CB -1.226 17.597 19.000 -0.295 0.000 0.830 28 A HN 0.606 nan 8.150 nan 0.000 0.446 29 Y N 0.270 120.470 120.300 -0.166 0.000 2.193 29 Y HA -0.211 4.337 4.550 -0.002 0.000 0.285 29 Y C 3.038 178.827 175.900 -0.185 0.000 1.166 29 Y CA 1.533 59.509 58.100 -0.207 0.000 1.181 29 Y CB -0.282 38.047 38.460 -0.218 0.000 0.976 29 Y HN 0.412 nan 8.280 nan 0.000 0.520 30 S N 0.010 115.722 115.700 0.019 0.000 2.584 30 S HA -0.058 4.411 4.470 -0.002 0.000 0.240 30 S C 0.530 175.073 174.600 -0.095 0.000 0.975 30 S CA 0.142 58.325 58.200 -0.028 0.000 0.949 30 S CB -0.780 62.429 63.200 0.014 0.000 0.761 30 S HN 0.230 nan 8.310 nan 0.000 0.536 31 L N 1.699 122.823 121.223 -0.166 0.000 2.400 31 L HA 0.437 4.776 4.340 -0.002 0.000 0.264 31 L C 0.786 177.500 176.870 -0.260 0.000 1.061 31 L CA -0.781 53.887 54.840 -0.286 0.000 0.799 31 L CB 1.260 43.064 42.059 -0.425 0.000 1.240 31 L HN 0.201 nan 8.230 nan 0.000 0.461 32 S N 0.112 115.630 115.700 -0.303 0.000 2.592 32 S HA 0.181 4.650 4.470 -0.002 0.000 0.271 32 S C 0.900 175.371 174.600 -0.214 0.000 1.326 32 S CA -0.490 57.573 58.200 -0.229 0.000 1.024 32 S CB 1.365 64.432 63.200 -0.221 0.000 0.921 32 S HN 0.720 nan 8.310 nan 0.000 0.527 33 R N 1.360 121.756 120.500 -0.173 0.000 2.113 33 R HA -0.179 4.160 4.340 -0.002 0.000 0.231 33 R C 1.296 177.518 176.300 -0.129 0.000 1.129 33 R CA 2.331 58.329 56.100 -0.169 0.000 0.915 33 R CB -0.935 29.266 30.300 -0.165 0.000 0.837 33 R HN 0.825 nan 8.270 nan 0.000 0.430 34 D N 0.176 120.525 120.400 -0.086 0.000 2.220 34 D HA -0.224 4.415 4.640 -0.002 0.000 0.198 34 D C 1.987 178.320 176.300 0.055 0.000 1.001 34 D CA 1.453 55.464 54.000 0.018 0.000 0.875 34 D CB -0.110 40.706 40.800 0.025 0.000 0.921 34 D HN 0.534 nan 8.370 nan 0.000 0.454 35 Q N 0.363 120.127 119.800 -0.061 0.000 1.965 35 Q HA -0.118 4.220 4.340 -0.002 0.000 0.200 35 Q C 2.284 178.297 176.000 0.021 0.000 0.981 35 Q CA 1.018 56.787 55.803 -0.056 0.000 0.834 35 Q CB -0.062 28.401 28.738 -0.459 0.000 0.900 35 Q HN 0.350 nan 8.270 nan 0.000 0.426 36 K N 0.844 121.189 120.400 -0.092 0.000 2.281 36 K HA -0.145 4.173 4.320 -0.002 0.000 0.203 36 K C 1.861 178.589 176.600 0.215 0.000 1.046 36 K CA 1.019 57.288 56.287 -0.030 0.000 0.938 36 K CB -0.244 32.117 32.500 -0.230 0.000 0.737 36 K HN 0.176 nan 8.250 nan 0.000 0.458 37 R N 0.973 121.572 120.500 0.165 0.000 2.061 37 R HA -0.021 4.317 4.340 -0.002 0.000 0.230 37 R C 2.543 179.137 176.300 0.490 0.000 1.140 37 R CA 1.408 57.712 56.100 0.340 0.000 0.940 37 R CB -0.629 29.791 30.300 0.201 0.000 0.839 37 R HN 0.190 nan 8.270 nan 0.000 0.429 38 M N 1.082 120.928 119.600 0.411 0.000 2.471 38 M HA -0.301 4.177 4.480 -0.002 0.000 0.260 38 M C 2.162 178.436 176.300 -0.043 0.000 1.065 38 M CA 1.923 57.371 55.300 0.246 0.000 1.075 38 M CB -0.383 32.262 32.600 0.075 0.000 1.258 38 M HN 0.110 nan 8.290 nan 0.000 0.457 39 L N -0.329 120.772 121.223 -0.202 0.000 2.151 39 L HA -0.312 4.026 4.340 -0.002 0.000 0.219 39 L C 2.262 179.011 176.870 -0.202 0.000 1.083 39 L CA 2.183 56.824 54.840 -0.331 0.000 0.782 39 L CB -1.110 40.878 42.059 -0.119 0.000 0.891 39 L HN 0.484 nan 8.230 nan 0.000 0.439 40 Y N -1.055 119.094 120.300 -0.251 0.000 2.097 40 Y HA -0.316 4.232 4.550 -0.002 0.000 0.282 40 Y C 2.256 178.066 175.900 -0.150 0.000 1.152 40 Y CA 1.588 59.378 58.100 -0.518 0.000 1.136 40 Y CB -0.411 37.938 38.460 -0.184 0.000 0.975 40 Y HN 0.044 nan 8.280 nan 0.000 0.498 41 L N -0.130 121.189 121.223 0.159 0.000 1.980 41 L HA -0.350 3.989 4.340 -0.002 0.000 0.232 41 L C 2.457 179.473 176.870 0.244 0.000 1.092 41 L CA 2.366 57.329 54.840 0.204 0.000 0.808 41 L CB -1.676 40.647 42.059 0.439 0.000 0.908 41 L HN 0.349 nan 8.230 nan 0.000 0.442 42 F N -1.457 118.511 119.950 0.030 0.000 2.167 42 F HA -0.315 4.211 4.527 -0.002 0.000 0.301 42 F C 2.229 178.083 175.800 0.090 0.000 1.066 42 F CA 0.845 58.913 58.000 0.114 0.000 1.285 42 F CB -0.620 38.568 39.000 0.314 0.000 1.032 42 F HN 0.023 nan 8.300 nan 0.000 0.495 43 V N -0.921 119.076 119.914 0.138 0.000 2.992 43 V HA -0.177 3.941 4.120 -0.002 0.000 0.250 43 V C 1.544 177.517 176.094 -0.202 0.000 1.090 43 V CA 1.554 63.844 62.300 -0.018 0.000 1.101 43 V CB -0.277 31.410 31.823 -0.226 0.000 0.743 43 V HN 0.202 nan 8.190 nan 0.000 0.468 44 D N 0.085 120.264 120.400 -0.369 0.000 2.144 44 D HA -0.175 4.464 4.640 -0.002 0.000 0.200 44 D C 2.274 178.485 176.300 -0.149 0.000 0.978 44 D CA 1.174 54.939 54.000 -0.391 0.000 0.833 44 D CB 0.064 40.592 40.800 -0.455 0.000 0.961 44 D HN 0.434 nan 8.370 nan 0.000 0.470 45 Q N -0.338 119.425 119.800 -0.063 0.000 2.167 45 Q HA -0.069 4.270 4.340 -0.002 0.000 0.202 45 Q C 0.849 176.846 176.000 -0.005 0.000 0.970 45 Q CA 0.503 56.300 55.803 -0.011 0.000 0.855 45 Q CB 0.176 28.924 28.738 0.016 0.000 0.911 45 Q HN 0.409 nan 8.270 nan 0.000 0.438 46 I N 1.989 122.566 120.570 0.012 0.000 3.496 46 I HA 0.030 4.199 4.170 -0.002 0.000 0.301 46 I C 0.303 176.422 176.117 0.003 0.000 1.217 46 I CA 0.815 62.130 61.300 0.025 0.000 1.258 46 I CB -1.481 36.568 38.000 0.081 0.000 1.047 46 I HN 0.141 nan 8.210 nan 0.000 0.502 58 G N -0.753 108.034 108.800 -0.023 0.000 3.394 58 G HA2 0.445 4.403 3.960 -0.002 0.000 0.132 58 G HA3 0.445 4.403 3.960 -0.002 0.000 0.132 58 G C -0.743 174.145 174.900 -0.020 0.000 1.220 58 G CA 0.295 45.409 45.100 0.024 0.000 1.421 58 G HN 0.846 nan 8.290 nan 0.000 0.711 59 I N 1.538 121.989 120.570 -0.198 0.000 2.496 59 I HA 0.418 4.587 4.170 -0.002 0.000 0.285 59 I C -0.361 175.682 176.117 -0.122 0.000 1.080 59 I CA -0.219 60.969 61.300 -0.187 0.000 1.404 59 I CB 0.873 38.721 38.000 -0.253 0.000 1.403 59 I HN 0.173 nan 8.210 nan 0.000 0.539 60 C N 4.425 123.644 119.300 -0.135 0.000 2.898 60 C HA 0.698 5.157 4.460 -0.002 0.000 0.304 60 C C 0.402 175.255 174.990 -0.228 0.000 1.237 60 C CA -0.439 58.450 59.018 -0.216 0.000 1.529 60 C CB 1.556 29.057 27.740 -0.400 0.000 2.021 60 C HN 0.868 nan 8.230 nan 0.000 0.474 61 E N 1.250 121.312 120.200 -0.230 0.000 2.191 61 E HA 0.714 5.063 4.350 -0.002 0.000 0.274 61 E C -0.880 175.473 176.600 -0.411 0.000 0.948 61 E CA -0.548 55.745 56.400 -0.178 0.000 0.802 61 E CB 1.046 30.740 29.700 -0.010 0.000 1.137 61 E HN 0.675 nan 8.360 nan 0.000 0.397 62 I N 3.832 124.283 120.570 -0.199 0.000 2.347 62 I HA 0.112 4.281 4.170 -0.002 0.000 0.294 62 I C -0.244 175.831 176.117 -0.069 0.000 1.090 62 I CA -0.687 60.507 61.300 -0.177 0.000 1.314 62 I CB 0.151 38.142 38.000 -0.015 0.000 1.423 62 I HN 0.564 nan 8.210 nan 0.000 0.503 63 H N 6.845 125.962 119.070 0.077 0.000 3.157 63 H HA 0.053 4.608 4.556 -0.002 0.000 0.260 63 H C 1.260 176.652 175.328 0.107 0.000 1.232 63 H CA -0.312 55.783 56.048 0.079 0.000 1.488 63 H CB 0.514 30.307 29.762 0.052 0.000 1.548 63 H HN 0.423 nan 8.280 nan 0.000 0.487 64 V N 3.346 123.383 119.914 0.205 0.000 2.231 64 V HA -0.381 3.738 4.120 -0.002 0.000 0.250 64 V C 2.563 178.775 176.094 0.196 0.000 1.058 64 V CA 2.410 64.807 62.300 0.163 0.000 1.022 64 V CB -0.830 31.088 31.823 0.158 0.000 0.640 64 V HN 0.857 nan 8.190 nan 0.000 0.445 65 A N -0.184 122.732 122.820 0.159 0.000 1.896 65 A HA -0.385 3.934 4.320 -0.002 0.000 0.220 65 A C 2.217 179.871 177.584 0.117 0.000 1.206 65 A CA 2.862 54.971 52.037 0.120 0.000 0.647 65 A CB -0.664 18.384 19.000 0.079 0.000 0.828 65 A HN 0.505 nan 8.150 nan 0.000 0.455 66 K N -1.312 119.171 120.400 0.138 0.000 2.057 66 K HA -0.169 4.149 4.320 -0.002 0.000 0.207 66 K C 1.824 178.463 176.600 0.064 0.000 1.049 66 K CA 1.992 58.340 56.287 0.101 0.000 0.931 66 K CB -0.709 31.884 32.500 0.155 0.000 0.714 66 K HN 0.593 nan 8.250 nan 0.000 0.440 67 Y N 0.221 120.504 120.300 -0.028 0.000 2.114 67 Y HA -0.188 4.360 4.550 -0.002 0.000 0.284 67 Y C 1.991 177.823 175.900 -0.114 0.000 1.143 67 Y CA 2.150 60.172 58.100 -0.129 0.000 1.135 67 Y CB -0.666 37.791 38.460 -0.005 0.000 0.980 67 Y HN 0.122 nan 8.280 nan 0.000 0.499 68 A N 0.561 123.554 122.820 0.289 0.000 1.903 68 A HA -0.311 4.008 4.320 -0.002 0.000 0.219 68 A C 2.193 179.815 177.584 0.063 0.000 1.191 68 A CA 2.343 54.503 52.037 0.206 0.000 0.638 68 A CB -0.967 18.140 19.000 0.178 0.000 0.823 68 A HN 0.685 nan 8.150 nan 0.000 0.451 69 E N -0.351 119.860 120.200 0.018 0.000 2.385 69 E HA -0.016 4.333 4.350 -0.002 0.000 0.194 69 E C 1.645 178.206 176.600 -0.064 0.000 1.013 69 E CA 0.612 57.010 56.400 -0.004 0.000 0.866 69 E CB -0.216 29.491 29.700 0.010 0.000 0.832 69 E HN 0.644 nan 8.360 nan 0.000 0.500 70 I N -0.266 120.178 120.570 -0.209 0.000 3.291 70 I HA 0.001 4.169 4.170 -0.002 0.000 0.279 70 I C 0.421 176.349 176.117 -0.316 0.000 1.294 70 I CA 0.534 61.634 61.300 -0.333 0.000 1.428 70 I CB 0.083 37.753 38.000 -0.549 0.000 1.070 70 I HN -0.009 nan 8.210 nan 0.000 0.478 71 F N 0.136 120.000 119.950 -0.143 0.000 2.811 71 F HA 0.327 4.853 4.527 -0.002 0.000 0.342 71 F C 1.081 176.829 175.800 -0.087 0.000 1.203 71 F CA -0.414 57.485 58.000 -0.168 0.000 1.173 71 F CB 0.581 39.384 39.000 -0.328 0.000 1.094 71 F HN -0.018 nan 8.300 nan 0.000 0.510 72 G N 2.947 111.809 108.800 0.104 0.000 2.220 72 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.248 72 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.248 72 G C -0.932 174.020 174.900 0.087 0.000 0.791 72 G CA 0.213 45.358 45.100 0.075 0.000 1.197 72 G HN 0.427 nan 8.290 nan 0.000 0.336 73 L N 0.592 121.871 121.223 0.093 0.000 2.653 73 L HA 0.519 4.857 4.340 -0.002 0.000 0.257 73 L C 0.911 177.848 176.870 0.112 0.000 0.969 73 L CA -0.653 54.254 54.840 0.113 0.000 0.869 73 L CB 2.076 44.236 42.059 0.168 0.000 1.439 73 L HN 0.678 nan 8.230 nan 0.000 0.414 74 T N -1.634 112.979 114.554 0.099 0.000 2.802 74 T HA 0.115 4.463 4.350 -0.002 0.000 0.305 74 T C 0.944 175.713 174.700 0.114 0.000 1.053 74 T CA -0.202 61.952 62.100 0.089 0.000 1.058 74 T CB 1.225 70.136 68.868 0.072 0.000 0.988 74 T HN 0.561 nan 8.240 nan 0.000 0.539 75 S N 0.834 116.595 115.700 0.101 0.000 2.436 75 S HA 0.073 4.541 4.470 -0.002 0.000 0.228 75 S C 2.481 177.142 174.600 0.102 0.000 1.014 75 S CA 0.538 58.805 58.200 0.112 0.000 0.950 75 S CB -0.829 62.428 63.200 0.095 0.000 0.784 75 S HN 0.872 nan 8.310 nan 0.000 0.504 76 A N 1.926 124.796 122.820 0.084 0.000 1.873 76 A HA -0.223 4.096 4.320 -0.002 0.000 0.218 76 A C 2.017 179.647 177.584 0.077 0.000 1.193 76 A CA 1.843 53.924 52.037 0.073 0.000 0.629 76 A CB -0.624 18.411 19.000 0.059 0.000 0.826 76 A HN 0.529 nan 8.150 nan 0.000 0.447 77 E N -0.615 119.637 120.200 0.086 0.000 2.028 77 E HA 0.046 4.394 4.350 -0.002 0.000 0.190 77 E C 2.385 179.050 176.600 0.109 0.000 0.984 77 E CA 0.827 57.281 56.400 0.090 0.000 0.800 77 E CB -0.338 29.420 29.700 0.098 0.000 0.758 77 E HN 0.578 nan 8.360 nan 0.000 0.448 78 A N 1.058 123.977 122.820 0.164 0.000 1.927 78 A HA -0.314 4.004 4.320 -0.002 0.000 0.220 78 A C 2.236 179.791 177.584 -0.049 0.000 1.185 78 A CA 2.144 54.292 52.037 0.186 0.000 0.639 78 A CB -1.004 18.177 19.000 0.303 0.000 0.820 78 A HN 0.256 nan 8.150 nan 0.000 0.451 79 S N -0.279 115.443 115.700 0.036 0.000 2.398 79 S HA -0.306 4.163 4.470 -0.002 0.000 0.220 79 S C 2.164 176.750 174.600 -0.022 0.000 1.038 79 S CA 2.298 60.538 58.200 0.068 0.000 1.080 79 S CB -0.510 62.778 63.200 0.147 0.000 1.039 79 S HN 0.661 nan 8.310 nan 0.000 0.419 80 K N 0.679 121.091 120.400 0.021 0.000 2.044 80 K HA -0.296 4.023 4.320 -0.002 0.000 0.224 80 K C 1.595 178.151 176.600 -0.074 0.000 1.056 80 K CA 2.554 58.837 56.287 -0.006 0.000 0.962 80 K CB -1.010 31.500 32.500 0.017 0.000 0.730 80 K HN 0.407 nan 8.250 nan 0.000 0.453 81 D N 0.854 121.217 120.400 -0.063 0.000 2.212 81 D HA -0.216 4.422 4.640 -0.002 0.000 0.197 81 D C 2.034 178.205 176.300 -0.216 0.000 1.004 81 D CA 1.875 55.829 54.000 -0.076 0.000 0.864 81 D CB -0.450 40.373 40.800 0.039 0.000 1.027 81 D HN 0.236 nan 8.370 nan 0.000 0.455 82 I N 0.485 120.806 120.570 -0.415 0.000 2.181 82 I HA -0.388 3.780 4.170 -0.002 0.000 0.240 82 I C 2.462 178.222 176.117 -0.595 0.000 1.006 82 I CA 1.618 62.551 61.300 -0.611 0.000 1.284 82 I CB -0.975 36.480 38.000 -0.908 0.000 0.990 82 I HN 0.157 nan 8.210 nan 0.000 0.408 83 R N 0.072 120.209 120.500 -0.605 0.000 2.094 83 R HA -0.220 4.119 4.340 -0.002 0.000 0.239 83 R C 2.443 178.620 176.300 -0.205 0.000 1.137 83 R CA 1.708 57.563 56.100 -0.410 0.000 0.943 83 R CB -0.163 30.035 30.300 -0.170 0.000 0.850 83 R HN 0.404 nan 8.270 nan 0.000 0.433 84 Q N -0.044 119.670 119.800 -0.143 0.000 2.020 84 Q HA -0.138 4.200 4.340 -0.002 0.000 0.202 84 Q C 2.082 178.036 176.000 -0.076 0.000 0.982 84 Q CA 1.819 57.573 55.803 -0.082 0.000 0.838 84 Q CB -0.453 28.247 28.738 -0.064 0.000 0.899 84 Q HN 0.447 nan 8.270 nan 0.000 0.423 85 A N 1.243 124.008 122.820 -0.091 0.000 1.870 85 A HA -0.265 4.054 4.320 -0.002 0.000 0.219 85 A C 2.156 179.774 177.584 0.056 0.000 1.224 85 A CA 1.967 53.976 52.037 -0.047 0.000 0.650 85 A CB -1.208 17.777 19.000 -0.026 0.000 0.836 85 A HN 0.388 nan 8.150 nan 0.000 0.454 86 L N 0.142 121.368 121.223 0.005 0.000 1.963 86 L HA -0.270 4.069 4.340 -0.002 0.000 0.220 86 L C 2.487 179.406 176.870 0.081 0.000 1.076 86 L CA 2.978 57.828 54.840 0.016 0.000 0.772 86 L CB -0.711 41.264 42.059 -0.139 0.000 0.892 86 L HN 0.585 nan 8.230 nan 0.000 0.435 87 K N -1.147 119.267 120.400 0.023 0.000 2.034 87 K HA -0.224 4.095 4.320 -0.002 0.000 0.214 87 K C 2.118 178.757 176.600 0.064 0.000 1.051 87 K CA 2.102 58.416 56.287 0.045 0.000 0.931 87 K CB -0.358 32.153 32.500 0.018 0.000 0.715 87 K HN 0.398 nan 8.250 nan 0.000 0.446 88 S N 0.192 115.906 115.700 0.024 0.000 2.400 88 S HA -0.105 4.364 4.470 -0.002 0.000 0.232 88 S C 1.377 175.981 174.600 0.006 0.000 1.025 88 S CA 0.951 59.138 58.200 -0.021 0.000 0.993 88 S CB -0.320 62.817 63.200 -0.104 0.000 0.808 88 S HN 0.313 nan 8.310 nan 0.000 0.478 89 F N 2.205 122.165 119.950 0.017 0.000 2.722 89 F HA 0.211 4.737 4.527 -0.002 0.000 0.298 89 F C 1.405 177.300 175.800 0.158 0.000 1.175 89 F CA -0.431 57.625 58.000 0.092 0.000 1.462 89 F CB -0.849 38.226 39.000 0.126 0.000 1.111 89 F HN 0.075 nan 8.300 nan 0.000 0.592 90 A N -0.202 122.778 122.820 0.267 0.000 2.407 90 A HA 0.327 4.646 4.320 -0.002 0.000 0.257 90 A C 1.897 179.614 177.584 0.221 0.000 1.131 90 A CA 0.160 52.326 52.037 0.215 0.000 0.803 90 A CB -0.918 18.160 19.000 0.130 0.000 1.083 90 A HN 0.665 nan 8.150 nan 0.000 0.512 91 G N -0.714 108.192 108.800 0.176 0.000 2.481 91 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.328 91 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.328 91 G C 0.448 175.458 174.900 0.184 0.000 0.890 91 G CA 1.354 46.545 45.100 0.152 0.000 0.833 91 G HN 0.631 nan 8.290 nan 0.000 0.509 92 K N 0.298 120.877 120.400 0.299 0.000 2.399 92 K HA 0.708 5.026 4.320 -0.002 0.000 0.247 92 K C 0.760 177.531 176.600 0.286 0.000 1.036 92 K CA -0.120 56.384 56.287 0.362 0.000 0.977 92 K CB 0.962 33.845 32.500 0.638 0.000 1.272 92 K HN 0.767 nan 8.250 nan 0.000 0.501 93 E N -2.077 118.245 120.200 0.204 0.000 2.381 93 E HA 0.221 4.569 4.350 -0.002 0.000 0.281 93 E C -1.494 175.010 176.600 -0.160 0.000 1.151 93 E CA -0.845 55.520 56.400 -0.058 0.000 0.904 93 E CB 0.401 30.100 29.700 -0.001 0.000 1.234 93 E HN 0.042 nan 8.360 nan 0.000 0.427 94 V N 1.278 121.027 119.914 -0.274 0.000 2.435 94 V HA 0.445 4.563 4.120 -0.002 0.000 0.290 94 V C -0.367 175.756 176.094 0.048 0.000 1.030 94 V CA -0.783 61.379 62.300 -0.229 0.000 0.881 94 V CB 1.508 33.084 31.823 -0.412 0.000 0.983 94 V HN 0.534 nan 8.190 nan 0.000 0.445 95 V N 5.267 125.148 119.914 -0.054 0.000 2.384 95 V HA 0.485 4.604 4.120 -0.002 0.000 0.287 95 V C -0.750 175.324 176.094 -0.034 0.000 1.020 95 V CA -0.407 61.902 62.300 0.016 0.000 0.850 95 V CB 1.313 33.028 31.823 -0.181 0.000 0.987 95 V HN 0.658 nan 8.190 nan 0.000 0.436 96 F N 4.478 124.448 119.950 0.033 0.000 2.361 96 F HA 0.558 5.084 4.527 -0.002 0.000 0.364 96 F C 0.102 175.960 175.800 0.096 0.000 1.117 96 F CA -0.998 57.058 58.000 0.093 0.000 1.071 96 F CB 0.562 39.612 39.000 0.084 0.000 1.188 96 F HN 0.365 nan 8.300 nan 0.000 0.464 97 Y N 2.172 122.564 120.300 0.154 0.000 2.357 97 Y HA 0.503 5.052 4.550 -0.002 0.000 0.340 97 Y C 0.517 176.511 175.900 0.157 0.000 1.260 97 Y CA 0.001 58.184 58.100 0.140 0.000 1.425 97 Y CB 0.648 39.136 38.460 0.047 0.000 1.326 97 Y HN 0.364 nan 8.280 nan 0.000 0.580 98 R N 2.238 122.908 120.500 0.284 0.000 2.686 98 R HA 0.366 4.705 4.340 -0.002 0.000 0.283 98 R C -2.144 174.254 176.300 0.162 0.000 0.978 98 R CA -2.002 54.214 56.100 0.192 0.000 0.897 98 R CB 1.643 32.023 30.300 0.133 0.000 1.192 98 R HN 0.309 nan 8.270 nan 0.000 0.457 99 P HA -0.040 nan 4.420 nan 0.000 0.209 99 P C 0.455 177.798 177.300 0.071 0.000 1.185 99 P CA 0.618 63.773 63.100 0.092 0.000 0.902 99 P CB 0.242 31.990 31.700 0.079 0.000 0.750 100 E N 1.383 121.620 120.200 0.061 0.000 2.035 100 E HA -0.257 4.091 4.350 -0.002 0.000 0.204 100 E C 1.622 178.245 176.600 0.038 0.000 1.025 100 E CA 1.618 58.045 56.400 0.045 0.000 0.835 100 E CB -1.643 28.082 29.700 0.041 0.000 0.764 100 E HN 0.194 nan 8.360 nan 0.000 0.457 101 E N 1.940 122.163 120.200 0.038 0.000 2.352 101 E HA -0.162 4.187 4.350 -0.002 0.000 0.203 101 E C 0.438 177.051 176.600 0.022 0.000 1.024 101 E CA 1.535 57.947 56.400 0.021 0.000 0.842 101 E CB -0.486 29.221 29.700 0.013 0.000 0.753 101 E HN 0.733 nan 8.360 nan 0.000 0.508 102 D N -1.244 119.182 120.400 0.043 0.000 2.440 102 D HA 0.556 5.195 4.640 -0.002 0.000 0.258 102 D C -0.759 175.563 176.300 0.037 0.000 1.092 102 D CA -0.843 53.184 54.000 0.046 0.000 1.016 102 D CB 1.482 42.328 40.800 0.076 0.000 1.141 102 D HN -0.025 nan 8.370 nan 0.000 0.552 103 A N -0.073 122.767 122.820 0.035 0.000 2.555 103 A HA 0.712 5.031 4.320 -0.002 0.000 0.297 103 A C 0.243 177.844 177.584 0.028 0.000 1.060 103 A CA -0.183 51.871 52.037 0.027 0.000 0.710 103 A CB 0.824 19.836 19.000 0.019 0.000 1.282 103 A HN 1.637 nan 8.150 nan 0.000 0.399 104 G N 0.259 109.074 108.800 0.026 0.000 2.750 104 G HA2 0.318 4.276 3.960 -0.002 0.000 0.228 104 G HA3 0.318 4.276 3.960 -0.002 0.000 0.228 104 G C 0.349 175.266 174.900 0.029 0.000 1.367 104 G CA 0.582 45.697 45.100 0.024 0.000 0.871 104 G HN 2.241 nan 8.290 nan 0.000 0.560 105 D N 0.335 120.751 120.400 0.026 0.000 2.813 105 D HA 0.453 5.091 4.640 -0.002 0.000 0.248 105 D C 0.678 177.000 176.300 0.037 0.000 1.254 105 D CA 1.512 55.528 54.000 0.028 0.000 0.921 105 D CB -0.261 40.552 40.800 0.021 0.000 1.118 105 D HN 0.777 nan 8.370 nan 0.000 0.450 106 E N 0.054 120.282 120.200 0.046 0.000 2.317 106 E HA 0.282 4.630 4.350 -0.002 0.000 0.270 106 E C -0.622 176.029 176.600 0.084 0.000 0.899 106 E CA -0.770 55.668 56.400 0.063 0.000 0.814 106 E CB 0.922 30.652 29.700 0.051 0.000 1.296 106 E HN 0.452 nan 8.360 nan 0.000 0.404 107 K N 2.099 122.569 120.400 0.118 0.000 2.143 107 K HA 0.644 4.962 4.320 -0.002 0.000 0.272 107 K C 0.172 176.904 176.600 0.220 0.000 1.001 107 K CA -0.810 55.574 56.287 0.161 0.000 0.915 107 K CB 1.694 34.316 32.500 0.204 0.000 1.047 107 K HN 0.335 nan 8.250 nan 0.000 0.458 108 G N 2.008 110.924 108.800 0.193 0.000 2.389 108 G HA2 0.504 4.462 3.960 -0.002 0.000 0.317 108 G HA3 0.504 4.462 3.960 -0.002 0.000 0.317 108 G C -1.075 173.965 174.900 0.234 0.000 1.137 108 G CA -0.634 44.566 45.100 0.166 0.000 0.870 108 G HN 0.735 nan 8.290 nan 0.000 0.496 109 Y N -1.138 119.102 120.300 -0.100 0.000 3.265 109 Y HA 0.853 5.401 4.550 -0.002 0.000 0.285 109 Y C -0.346 175.486 175.900 -0.112 0.000 1.889 109 Y CA -1.914 56.097 58.100 -0.149 0.000 1.021 109 Y CB 1.312 39.562 38.460 -0.350 0.000 1.513 109 Y HN 0.556 nan 8.280 nan 0.000 0.543 110 E N 0.375 120.622 120.200 0.079 0.000 2.883 110 E HA 0.387 4.736 4.350 -0.002 0.000 0.355 110 E C -2.022 174.575 176.600 -0.005 0.000 0.939 110 E CA -0.170 56.166 56.400 -0.106 0.000 0.783 110 E CB 1.229 30.914 29.700 -0.024 0.000 1.361 110 E HN 0.789 nan 8.360 nan 0.000 0.413 111 S N 3.874 119.411 115.700 -0.271 0.000 2.532 111 S HA 0.873 5.342 4.470 -0.002 0.000 0.301 111 S C -1.380 172.860 174.600 -0.600 0.000 1.083 111 S CA -0.431 57.669 58.200 -0.167 0.000 1.025 111 S CB 0.502 63.685 63.200 -0.028 0.000 1.056 111 S HN 0.322 nan 8.310 nan 0.000 0.494 112 F N 3.354 123.218 119.950 -0.143 0.000 2.569 112 F HA 0.546 5.071 4.527 -0.003 0.000 0.312 112 F C -2.332 173.337 175.800 -0.219 0.000 1.109 112 F CA -2.122 55.748 58.000 -0.216 0.000 0.919 112 F CB 1.917 40.751 39.000 -0.277 0.000 1.211 112 F HN 0.338 nan 8.300 nan 0.000 0.446 113 P HA 0.057 nan 4.420 nan 0.000 0.277 113 P C 0.150 177.429 177.300 -0.034 0.000 1.240 113 P CA -0.200 62.914 63.100 0.023 0.000 0.798 113 P CB 1.195 32.948 31.700 0.088 0.000 0.979 114 W N 1.063 122.398 121.300 0.059 0.000 2.358 114 W HA -0.047 4.611 4.660 -0.003 0.000 0.303 114 W C 0.665 176.862 176.519 -0.537 0.000 1.208 114 W CA 0.829 58.041 57.345 -0.222 0.000 1.274 114 W CB -0.449 28.839 29.460 -0.287 0.000 1.138 114 W HN 0.194 nan 8.180 nan 0.000 0.515 115 F N -0.605 119.493 119.950 0.246 0.000 2.477 115 F HA 0.302 4.827 4.527 -0.002 0.000 0.335 115 F C 0.876 176.719 175.800 0.072 0.000 1.130 115 F CA -1.023 57.059 58.000 0.135 0.000 0.948 115 F CB 0.762 39.823 39.000 0.101 0.000 1.154 115 F HN -0.317 nan 8.300 nan 0.000 0.439 116 I N 1.196 121.839 120.570 0.122 0.000 2.286 116 I HA -0.206 3.962 4.170 -0.002 0.000 0.248 116 I C 0.686 176.854 176.117 0.084 0.000 1.115 116 I CA 1.375 62.675 61.300 0.000 0.000 1.392 116 I CB -0.057 37.768 38.000 -0.291 0.000 1.065 116 I HN 0.457 nan 8.210 nan 0.000 0.418 117 K N 1.369 121.871 120.400 0.169 0.000 2.502 117 K HA 0.580 4.898 4.320 -0.002 0.000 0.257 117 K C -1.174 175.541 176.600 0.191 0.000 0.938 117 K CA -0.731 55.670 56.287 0.191 0.000 0.819 117 K CB 1.663 34.297 32.500 0.223 0.000 1.333 117 K HN 0.082 nan 8.250 nan 0.000 0.434 118 R N 1.634 122.198 120.500 0.107 0.000 2.629 118 R HA 0.910 5.249 4.340 -0.002 0.000 0.266 118 R C -1.633 174.693 176.300 0.043 0.000 1.051 118 R CA -1.250 54.857 56.100 0.012 0.000 0.895 118 R CB 1.836 32.072 30.300 -0.107 0.000 1.246 118 R HN 0.805 nan 8.270 nan 0.000 0.459 119 A N 1.050 123.901 122.820 0.052 0.000 2.599 119 A HA 0.562 4.881 4.320 -0.002 0.000 0.294 119 A C -2.051 175.634 177.584 0.169 0.000 1.055 119 A CA -0.721 51.373 52.037 0.094 0.000 0.683 119 A CB 1.617 20.656 19.000 0.064 0.000 1.278 119 A HN 0.878 nan 8.150 nan 0.000 0.412 120 H N 0.637 119.740 119.070 0.055 0.000 2.731 120 H HA 0.829 5.383 4.556 -0.002 0.000 0.368 120 H C -0.473 174.825 175.328 -0.050 0.000 1.168 120 H CA -0.062 56.004 56.048 0.030 0.000 1.181 120 H CB 1.968 31.808 29.762 0.131 0.000 1.743 120 H HN 1.172 nan 8.280 nan 0.000 0.547 121 S N 4.132 119.334 115.700 -0.830 0.000 2.423 121 S HA 0.219 4.687 4.470 -0.002 0.000 0.213 121 S C -2.527 171.589 174.600 -0.807 0.000 1.131 121 S CA -0.986 56.830 58.200 -0.641 0.000 1.155 121 S CB 1.698 64.717 63.200 -0.302 0.000 1.202 121 S HN 0.567 nan 8.310 nan 0.000 0.441 122 P HA -0.224 nan 4.420 nan 0.000 0.216 122 P C 1.805 178.966 177.300 -0.232 0.000 1.153 122 P CA 1.767 64.630 63.100 -0.395 0.000 0.858 122 P CB -0.016 31.586 31.700 -0.163 0.000 0.789 123 S N 0.688 116.269 115.700 -0.197 0.000 2.434 123 S HA -0.289 4.179 4.470 -0.002 0.000 0.240 123 S C 2.130 176.659 174.600 -0.118 0.000 1.052 123 S CA 2.765 60.888 58.200 -0.127 0.000 1.198 123 S CB -1.209 61.924 63.200 -0.112 0.000 1.124 123 S HN 0.252 nan 8.310 nan 0.000 0.426 124 R N 0.565 120.983 120.500 -0.137 0.000 2.423 124 R HA 0.467 4.805 4.340 -0.002 0.000 0.248 124 R C 1.693 177.918 176.300 -0.124 0.000 1.019 124 R CA 1.117 57.153 56.100 -0.107 0.000 1.119 124 R CB -1.961 28.285 30.300 -0.090 0.000 1.176 124 R HN 1.429 nan 8.270 nan 0.000 0.526 125 G N 0.177 108.879 108.800 -0.164 0.000 2.439 125 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.305 125 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.305 125 G C 0.164 174.944 174.900 -0.200 0.000 0.966 125 G CA 0.988 45.986 45.100 -0.171 0.000 0.890 125 G HN 0.591 nan 8.290 nan 0.000 0.513 126 L N -0.635 120.448 121.223 -0.232 0.000 2.346 126 L HA 0.667 5.005 4.340 -0.002 0.000 0.276 126 L C -0.566 176.230 176.870 -0.125 0.000 1.006 126 L CA -1.410 53.346 54.840 -0.140 0.000 0.817 126 L CB 1.384 43.409 42.059 -0.057 0.000 1.272 126 L HN 0.101 nan 8.230 nan 0.000 0.421 127 Y N 2.257 122.617 120.300 0.100 0.000 2.342 127 Y HA 0.426 4.974 4.550 -0.002 0.000 0.338 127 Y C 0.212 176.112 175.900 -0.001 0.000 0.965 127 Y CA -0.417 57.734 58.100 0.086 0.000 1.159 127 Y CB 1.852 40.325 38.460 0.020 0.000 1.157 127 Y HN 0.396 nan 8.280 nan 0.000 0.486 128 S N 2.785 118.566 115.700 0.135 0.000 2.537 128 S HA 0.805 5.274 4.470 -0.002 0.000 0.301 128 S C -0.789 173.815 174.600 0.008 0.000 1.092 128 S CA -0.834 57.391 58.200 0.041 0.000 1.048 128 S CB 1.670 64.886 63.200 0.027 0.000 1.053 128 S HN 0.515 nan 8.310 nan 0.000 0.501 129 V N 0.494 120.400 119.914 -0.012 0.000 2.752 129 V HA 0.476 4.595 4.120 -0.002 0.000 0.302 129 V C -1.093 175.122 176.094 0.200 0.000 1.133 129 V CA -0.701 61.605 62.300 0.010 0.000 0.919 129 V CB 1.411 33.126 31.823 -0.180 0.000 1.026 129 V HN 1.075 nan 8.190 nan 0.000 0.429 130 H N 5.407 124.580 119.070 0.172 0.000 2.741 130 H HA 0.572 5.126 4.556 -0.002 0.000 0.282 130 H C -0.179 175.325 175.328 0.295 0.000 1.122 130 H CA -0.959 55.193 56.048 0.173 0.000 1.293 130 H CB 1.019 30.850 29.762 0.115 0.000 1.415 130 H HN 0.785 nan 8.280 nan 0.000 0.472 131 I N 5.026 125.883 120.570 0.477 0.000 2.668 131 I HA -0.146 4.022 4.170 -0.002 0.000 0.285 131 I C 0.830 176.971 176.117 0.039 0.000 1.168 131 I CA 0.455 61.898 61.300 0.238 0.000 1.424 131 I CB 0.111 38.184 38.000 0.122 0.000 1.377 131 I HN 0.720 nan 8.210 nan 0.000 0.560 132 N N 9.398 128.068 118.700 -0.049 0.000 2.411 132 N HA 0.002 4.741 4.740 -0.002 0.000 0.261 132 N C -1.481 173.997 175.510 -0.053 0.000 1.248 132 N CA -1.037 51.977 53.050 -0.061 0.000 0.885 132 N CB 0.976 39.465 38.487 0.003 0.000 1.062 132 N HN 0.349 nan 8.380 nan 0.000 0.471 133 P HA -0.198 nan 4.420 nan 0.000 0.214 133 P C 0.760 178.003 177.300 -0.095 0.000 1.162 133 P CA 1.474 64.525 63.100 -0.081 0.000 0.879 133 P CB -0.191 31.446 31.700 -0.105 0.000 0.786 134 Y N -0.340 119.884 120.300 -0.127 0.000 2.144 134 Y HA -0.240 4.308 4.550 -0.002 0.000 0.277 134 Y C 2.508 178.197 175.900 -0.352 0.000 1.229 134 Y CA 1.271 59.224 58.100 -0.245 0.000 1.144 134 Y CB -1.397 36.882 38.460 -0.302 0.000 0.953 134 Y HN -0.110 nan 8.280 nan 0.000 0.515 135 L N -0.912 120.208 121.223 -0.173 0.000 2.162 135 L HA -0.093 4.246 4.340 -0.002 0.000 0.205 135 L C 2.215 179.089 176.870 0.005 0.000 1.086 135 L CA 0.989 55.731 54.840 -0.164 0.000 0.778 135 L CB -1.049 40.911 42.059 -0.164 0.000 0.928 135 L HN 0.234 nan 8.230 nan 0.000 0.446 136 I N 1.026 121.475 120.570 -0.200 0.000 2.130 136 I HA -0.377 3.791 4.170 -0.002 0.000 0.241 136 I C -0.314 175.785 176.117 -0.030 0.000 1.023 136 I CA 2.090 63.171 61.300 -0.364 0.000 1.293 136 I CB -1.689 36.158 38.000 -0.255 0.000 1.001 136 I HN 0.262 nan 8.210 nan 0.000 0.407 137 P HA -0.213 nan 4.420 nan 0.000 0.220 137 P C 1.268 178.648 177.300 0.133 0.000 1.142 137 P CA 1.912 65.073 63.100 0.102 0.000 0.801 137 P CB -0.226 31.510 31.700 0.060 0.000 0.764 138 F N -2.724 117.326 119.950 0.166 0.000 2.714 138 F HA 0.250 4.776 4.527 -0.002 0.000 0.294 138 F C 2.332 178.342 175.800 0.350 0.000 1.120 138 F CA -0.376 57.767 58.000 0.239 0.000 1.398 138 F CB -1.049 38.103 39.000 0.253 0.000 1.120 138 F HN -0.222 nan 8.300 nan 0.000 0.589 139 F N 0.621 120.737 119.950 0.277 0.000 2.043 139 F HA -0.346 4.180 4.527 -0.002 0.000 0.297 139 F C 2.927 178.821 175.800 0.157 0.000 1.118 139 F CA 1.380 59.508 58.000 0.213 0.000 1.202 139 F CB -0.854 38.246 39.000 0.166 0.000 0.965 139 F HN 0.015 nan 8.300 nan 0.000 0.482 140 I N 0.730 121.485 120.570 0.309 0.000 2.358 140 I HA -0.315 3.853 4.170 -0.002 0.000 0.257 140 I C 2.411 178.622 176.117 0.157 0.000 1.123 140 I CA 2.473 63.876 61.300 0.172 0.000 1.393 140 I CB -2.042 36.023 38.000 0.107 0.000 1.073 140 I HN 0.304 nan 8.210 nan 0.000 0.437 141 G N -0.399 108.512 108.800 0.185 0.000 2.422 141 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.218 141 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.218 141 G C 1.682 176.694 174.900 0.188 0.000 1.140 141 G CA 0.955 46.156 45.100 0.169 0.000 0.775 141 G HN 0.651 nan 8.290 nan 0.000 0.545 142 L N 0.770 122.120 121.223 0.212 0.000 2.017 142 L HA -0.186 4.152 4.340 -0.002 0.000 0.208 142 L C 3.299 180.421 176.870 0.421 0.000 1.073 142 L CA 1.789 56.804 54.840 0.292 0.000 0.745 142 L CB -0.659 41.597 42.059 0.328 0.000 0.894 142 L HN 0.452 nan 8.230 nan 0.000 0.432 143 Q N 0.449 120.425 119.800 0.293 0.000 2.133 143 Q HA -0.314 4.025 4.340 -0.002 0.000 0.208 143 Q C 1.940 178.116 176.000 0.293 0.000 0.991 143 Q CA 2.165 58.137 55.803 0.281 0.000 0.867 143 Q CB -1.246 27.569 28.738 0.128 0.000 0.911 143 Q HN 0.627 nan 8.270 nan 0.000 0.417 144 N N 1.280 120.119 118.700 0.232 0.000 2.272 144 N HA -0.155 4.584 4.740 -0.002 0.000 0.185 144 N C 1.922 177.615 175.510 0.305 0.000 1.014 144 N CA 1.557 54.736 53.050 0.215 0.000 0.870 144 N CB -0.424 38.178 38.487 0.192 0.000 0.975 144 N HN 0.222 nan 8.380 nan 0.000 0.433 145 R N -0.738 119.969 120.500 0.345 0.000 2.048 145 R HA 0.230 4.569 4.340 -0.002 0.000 0.221 145 R C 1.892 178.374 176.300 0.303 0.000 1.174 145 R CA 0.460 56.798 56.100 0.396 0.000 0.971 145 R CB -1.458 28.900 30.300 0.097 0.000 0.863 145 R HN 0.491 nan 8.270 nan 0.000 0.439 146 F N 1.441 121.477 119.950 0.144 0.000 2.167 146 F HA -0.284 4.242 4.527 -0.002 0.000 0.301 146 F C 2.314 178.162 175.800 0.080 0.000 1.066 146 F CA 1.894 59.957 58.000 0.105 0.000 1.285 146 F CB -0.399 38.745 39.000 0.240 0.000 1.032 146 F HN 0.110 nan 8.300 nan 0.000 0.495 147 T N -2.028 112.696 114.554 0.283 0.000 2.988 147 T HA -0.110 4.238 4.350 -0.002 0.000 0.240 147 T C 1.865 176.571 174.700 0.011 0.000 1.014 147 T CA 0.759 62.945 62.100 0.143 0.000 1.155 147 T CB -0.164 68.792 68.868 0.148 0.000 0.872 147 T HN 0.239 nan 8.240 nan 0.000 0.440 148 Q N -0.023 119.736 119.800 -0.068 0.000 2.079 148 Q HA -0.019 4.319 4.340 -0.002 0.000 0.200 148 Q C 0.953 176.632 176.000 -0.534 0.000 0.974 148 Q CA 1.444 57.010 55.803 -0.395 0.000 0.840 148 Q CB -0.054 28.253 28.738 -0.719 0.000 0.898 148 Q HN 0.540 nan 8.270 nan 0.000 0.430 149 F N 0.024 119.953 119.950 -0.034 0.000 2.664 149 F HA 0.358 4.883 4.527 -0.003 0.000 0.303 149 F C -0.062 175.752 175.800 0.023 0.000 1.092 149 F CA -0.316 57.664 58.000 -0.032 0.000 1.305 149 F CB 0.326 39.351 39.000 0.042 0.000 1.054 149 F HN -0.083 nan 8.300 nan 0.000 0.565 150 R N 0.501 121.058 120.500 0.094 0.000 3.188 150 R HA -0.227 4.111 4.340 -0.002 0.000 0.247 150 R C 1.145 177.415 176.300 -0.049 0.000 0.918 150 R CA 0.142 56.250 56.100 0.013 0.000 0.629 150 R CB -1.826 28.477 30.300 0.004 0.000 1.087 150 R HN 0.334 nan 8.270 nan 0.000 0.462 151 L N 0.423 121.537 121.223 -0.181 0.000 2.046 151 L HA -0.139 4.199 4.340 -0.002 0.000 0.208 151 L C 1.668 178.278 176.870 -0.432 0.000 1.077 151 L CA 2.468 57.059 54.840 -0.416 0.000 0.747 151 L CB -0.348 41.185 42.059 -0.877 0.000 0.896 151 L HN 0.406 nan 8.230 nan 0.000 0.432 152 S N 0.171 115.632 115.700 -0.399 0.000 2.484 152 S HA -0.205 4.263 4.470 -0.002 0.000 0.250 152 S C 0.815 175.240 174.600 -0.292 0.000 0.995 152 S CA 1.375 59.414 58.200 -0.269 0.000 0.967 152 S CB -0.854 62.243 63.200 -0.172 0.000 0.752 152 S HN 0.810 nan 8.310 nan 0.000 0.517 153 E N 0.557 120.611 120.200 -0.243 0.000 3.846 153 E HA 0.288 4.636 4.350 -0.002 0.000 0.216 153 E C -1.070 175.426 176.600 -0.173 0.000 1.092 153 E CA -0.478 55.795 56.400 -0.211 0.000 1.370 153 E CB 0.373 29.965 29.700 -0.181 0.000 1.227 153 E HN -0.005 nan 8.360 nan 0.000 0.442 154 T N 0.853 115.292 114.554 -0.191 0.000 2.881 154 T HA 0.263 4.612 4.350 -0.002 0.000 0.291 154 T C -0.095 174.504 174.700 -0.170 0.000 0.990 154 T CA -0.896 61.098 62.100 -0.178 0.000 0.976 154 T CB 1.789 70.563 68.868 -0.157 0.000 0.970 154 T HN 0.097 nan 8.240 nan 0.000 0.438 155 K N 1.542 121.847 120.400 -0.159 0.000 2.181 155 K HA 0.203 4.521 4.320 -0.002 0.000 0.239 155 K C 0.070 176.586 176.600 -0.140 0.000 1.073 155 K CA -0.615 55.586 56.287 -0.144 0.000 0.839 155 K CB 0.309 32.733 32.500 -0.128 0.000 1.116 155 K HN 0.444 nan 8.250 nan 0.000 0.518 156 E N 0.918 121.040 120.200 -0.130 0.000 2.366 156 E HA 0.094 4.442 4.350 -0.002 0.000 0.266 156 E C -0.582 175.946 176.600 -0.120 0.000 1.015 156 E CA 0.524 56.851 56.400 -0.122 0.000 0.906 156 E CB 0.118 29.749 29.700 -0.115 0.000 0.979 156 E HN 0.268 nan 8.360 nan 0.000 0.443 157 I N 2.607 123.112 120.570 -0.108 0.000 2.468 157 I HA 0.117 4.286 4.170 -0.002 0.000 0.284 157 I C 0.517 176.557 176.117 -0.127 0.000 1.038 157 I CA -0.327 60.887 61.300 -0.144 0.000 1.083 157 I CB 1.870 39.745 38.000 -0.207 0.000 1.223 157 I HN 0.603 nan 8.210 nan 0.000 0.443 158 T N 0.626 115.101 114.554 -0.131 0.000 3.054 158 T HA 0.100 4.449 4.350 -0.002 0.000 0.255 158 T C 0.685 175.288 174.700 -0.163 0.000 1.035 158 T CA -0.175 61.852 62.100 -0.122 0.000 0.941 158 T CB -0.089 68.725 68.868 -0.090 0.000 1.026 158 T HN 0.436 nan 8.240 nan 0.000 0.533 159 N N 3.387 121.971 118.700 -0.193 0.000 2.555 159 N HA 0.156 4.894 4.740 -0.002 0.000 0.244 159 N C -1.519 173.794 175.510 -0.328 0.000 1.114 159 N CA -1.829 51.095 53.050 -0.210 0.000 0.963 159 N CB 1.494 39.887 38.487 -0.157 0.000 1.276 159 N HN 0.167 nan 8.380 nan 0.000 0.510 160 P HA -0.195 nan 4.420 nan 0.000 0.220 160 P C 0.356 177.307 177.300 -0.581 0.000 1.142 160 P CA 1.438 64.212 63.100 -0.543 0.000 0.801 160 P CB 0.040 31.350 31.700 -0.651 0.000 0.764 161 Y N -0.301 119.835 120.300 -0.273 0.000 2.389 161 Y HA 0.241 4.790 4.550 -0.002 0.000 0.292 161 Y C 2.907 178.501 175.900 -0.510 0.000 1.117 161 Y CA 0.446 58.346 58.100 -0.332 0.000 1.195 161 Y CB -1.173 37.164 38.460 -0.206 0.000 1.076 161 Y HN -0.092 nan 8.280 nan 0.000 0.548 162 A N 1.083 123.707 122.820 -0.326 0.000 1.851 162 A HA -0.266 4.053 4.320 -0.002 0.000 0.216 162 A C 2.186 179.520 177.584 -0.418 0.000 1.195 162 A CA 2.268 54.068 52.037 -0.396 0.000 0.622 162 A CB -0.970 17.823 19.000 -0.345 0.000 0.831 162 A HN 0.437 nan 8.150 nan 0.000 0.444 163 M N -0.935 118.370 119.600 -0.493 0.000 2.110 163 M HA -0.288 4.190 4.480 -0.002 0.000 0.257 163 M C 2.384 178.400 176.300 -0.473 0.000 1.071 163 M CA 2.360 57.280 55.300 -0.633 0.000 1.096 163 M CB -0.567 31.620 32.600 -0.688 0.000 1.300 163 M HN 0.374 nan 8.290 nan 0.000 0.411 164 R N 0.305 120.515 120.500 -0.482 0.000 2.080 164 R HA -0.129 4.210 4.340 -0.002 0.000 0.236 164 R C 2.358 178.271 176.300 -0.645 0.000 1.137 164 R CA 1.546 57.330 56.100 -0.525 0.000 0.943 164 R CB -0.865 29.071 30.300 -0.606 0.000 0.846 164 R HN 0.423 nan 8.270 nan 0.000 0.431 165 L N 0.156 120.884 121.223 -0.824 0.000 1.989 165 L HA -0.272 4.066 4.340 -0.002 0.000 0.211 165 L C 2.422 179.190 176.870 -0.170 0.000 1.071 165 L CA 1.768 56.339 54.840 -0.447 0.000 0.749 165 L CB -0.452 41.439 42.059 -0.280 0.000 0.890 165 L HN 0.202 nan 8.230 nan 0.000 0.431 166 Y N 1.170 121.278 120.300 -0.320 0.000 2.139 166 Y HA -0.334 4.214 4.550 -0.003 0.000 0.282 166 Y C 2.490 178.312 175.900 -0.130 0.000 1.179 166 Y CA 2.328 60.277 58.100 -0.251 0.000 1.161 166 Y CB -0.258 38.004 38.460 -0.329 0.000 0.970 166 Y HN 0.350 nan 8.280 nan 0.000 0.511 167 E N -1.037 119.023 120.200 -0.234 0.000 2.152 167 E HA -0.133 4.216 4.350 -0.002 0.000 0.192 167 E C 2.333 178.954 176.600 0.034 0.000 0.983 167 E CA 1.019 57.355 56.400 -0.107 0.000 0.818 167 E CB -0.087 29.396 29.700 -0.362 0.000 0.758 167 E HN 0.409 nan 8.360 nan 0.000 0.467 168 S N 1.183 116.891 115.700 0.013 0.000 2.338 168 S HA -0.103 4.366 4.470 -0.002 0.000 0.218 168 S C 2.071 176.670 174.600 -0.001 0.000 1.032 168 S CA 0.722 58.981 58.200 0.099 0.000 0.999 168 S CB -0.260 63.165 63.200 0.375 0.000 0.905 168 S HN 0.180 nan 8.310 nan 0.000 0.439 169 L N 0.878 122.130 121.223 0.048 0.000 1.990 169 L HA -0.256 4.082 4.340 -0.002 0.000 0.213 169 L C 2.748 179.553 176.870 -0.108 0.000 1.072 169 L CA 1.252 56.194 54.840 0.171 0.000 0.755 169 L CB -0.957 41.123 42.059 0.034 0.000 0.889 169 L HN 0.437 nan 8.230 nan 0.000 0.432 170 C N -0.472 118.545 119.300 -0.472 0.000 2.376 170 C HA -0.277 4.182 4.460 -0.002 0.000 0.275 170 C C 2.849 177.634 174.990 -0.341 0.000 1.200 170 C CA 1.413 60.104 59.018 -0.546 0.000 1.756 170 C CB -0.834 26.592 27.740 -0.524 0.000 2.050 170 C HN 0.583 nan 8.230 nan 0.000 0.460 171 Q N -0.006 119.577 119.800 -0.362 0.000 2.294 171 Q HA -0.237 4.101 4.340 -0.002 0.000 0.215 171 Q C 1.017 176.736 176.000 -0.468 0.000 1.000 171 Q CA 2.039 57.552 55.803 -0.484 0.000 0.916 171 Q CB -0.668 27.673 28.738 -0.662 0.000 0.932 171 Q HN 0.846 nan 8.270 nan 0.000 0.420 172 Y N 0.466 120.851 120.300 0.143 0.000 2.583 172 Y HA 0.215 4.764 4.550 -0.002 0.000 0.294 172 Y C 0.574 176.647 175.900 0.289 0.000 1.170 172 Y CA -0.725 57.498 58.100 0.206 0.000 1.265 172 Y CB -0.068 38.534 38.460 0.236 0.000 1.119 172 Y HN 0.055 nan 8.280 nan 0.000 0.522 173 R N 2.050 122.709 120.500 0.265 0.000 2.637 173 R HA 0.354 4.693 4.340 -0.002 0.000 0.269 173 R C -0.619 175.778 176.300 0.161 0.000 1.089 173 R CA -0.634 55.626 56.100 0.267 0.000 1.177 173 R CB 0.640 30.969 30.300 0.048 0.000 1.091 173 R HN 0.148 nan 8.270 nan 0.000 0.540 174 K N 0.527 121.015 120.400 0.147 0.000 2.385 174 K HA 0.385 4.704 4.320 -0.002 0.000 0.248 174 K C -2.371 174.268 176.600 0.065 0.000 0.955 174 K CA -2.280 54.061 56.287 0.089 0.000 0.816 174 K CB 2.217 34.767 32.500 0.084 0.000 1.250 174 K HN 0.322 nan 8.250 nan 0.000 0.434 175 P HA -0.111 nan 4.420 nan 0.000 0.301 175 P C -0.925 176.396 177.300 0.035 0.000 1.445 175 P CA 0.795 63.912 63.100 0.029 0.000 0.741 175 P CB -0.211 31.502 31.700 0.021 0.000 1.426 176 D N -1.680 118.751 120.400 0.051 0.000 2.500 176 D HA 0.213 4.851 4.640 -0.002 0.000 0.217 176 D C 1.181 177.523 176.300 0.070 0.000 1.159 176 D CA 0.141 54.173 54.000 0.053 0.000 0.828 176 D CB -0.285 40.547 40.800 0.055 0.000 1.039 176 D HN 0.070 nan 8.370 nan 0.000 0.512 177 G N 1.324 110.172 108.800 0.080 0.000 2.359 177 G HA2 -0.088 3.870 3.960 -0.002 0.000 0.298 177 G HA3 -0.088 3.870 3.960 -0.002 0.000 0.298 177 G C 0.146 175.148 174.900 0.169 0.000 1.030 177 G CA 0.721 45.878 45.100 0.095 0.000 1.149 177 G HN 0.705 nan 8.290 nan 0.000 0.512 178 S N -1.687 114.160 115.700 0.246 0.000 2.595 178 S HA 1.007 5.476 4.470 -0.002 0.000 0.270 178 S C -0.169 174.554 174.600 0.205 0.000 1.145 178 S CA 0.092 58.457 58.200 0.275 0.000 0.825 178 S CB 2.035 65.311 63.200 0.127 0.000 1.107 178 S HN 2.346 nan 8.310 nan 0.000 0.461 179 G N -0.150 108.545 108.800 -0.175 0.000 2.355 179 G HA2 0.515 4.474 3.960 -0.002 0.000 0.296 179 G HA3 0.515 4.474 3.960 -0.002 0.000 0.296 179 G C -2.187 172.270 174.900 -0.737 0.000 1.507 179 G CA -0.748 44.050 45.100 -0.503 0.000 0.823 179 G HN 0.963 nan 8.290 nan 0.000 0.569 180 I N 0.067 120.393 120.570 -0.405 0.000 2.569 180 I HA 0.656 4.824 4.170 -0.002 0.000 0.290 180 I C -0.672 175.350 176.117 -0.159 0.000 1.088 180 I CA -1.144 60.011 61.300 -0.242 0.000 1.047 180 I CB 2.429 40.358 38.000 -0.118 0.000 1.237 180 I HN 0.360 nan 8.210 nan 0.000 0.421 181 V N 3.840 123.718 119.914 -0.061 0.000 2.817 181 V HA 0.338 4.457 4.120 -0.002 0.000 0.303 181 V C -0.613 175.528 176.094 0.079 0.000 1.151 181 V CA -0.550 61.718 62.300 -0.053 0.000 0.929 181 V CB 2.348 34.121 31.823 -0.082 0.000 1.030 181 V HN 0.751 nan 8.190 nan 0.000 0.427 182 S N 5.114 120.809 115.700 -0.008 0.000 2.462 182 S HA 0.844 5.312 4.470 -0.002 0.000 0.294 182 S C -0.957 173.630 174.600 -0.022 0.000 1.144 182 S CA -0.396 57.818 58.200 0.025 0.000 1.088 182 S CB 0.491 63.690 63.200 -0.002 0.000 1.009 182 S HN 0.532 nan 8.310 nan 0.000 0.484 183 L N 4.065 125.325 121.223 0.061 0.000 2.362 183 L HA 0.580 4.919 4.340 -0.002 0.000 0.271 183 L C -0.064 176.739 176.870 -0.111 0.000 1.002 183 L CA -0.831 54.050 54.840 0.070 0.000 0.818 183 L CB 1.906 44.175 42.059 0.349 0.000 1.298 183 L HN 0.545 nan 8.230 nan 0.000 0.420 184 K N 2.314 122.593 120.400 -0.201 0.000 2.258 184 K HA 0.248 4.567 4.320 -0.002 0.000 0.284 184 K C 1.039 177.701 176.600 0.103 0.000 1.051 184 K CA -0.643 55.519 56.287 -0.208 0.000 0.923 184 K CB 0.901 33.295 32.500 -0.177 0.000 1.046 184 K HN 0.509 nan 8.250 nan 0.000 0.474 185 I N 3.148 123.775 120.570 0.096 0.000 2.091 185 I HA -0.364 3.804 4.170 -0.002 0.000 0.240 185 I C 1.308 177.443 176.117 0.030 0.000 1.046 185 I CA 1.656 62.949 61.300 -0.011 0.000 1.306 185 I CB -0.760 37.125 38.000 -0.191 0.000 1.018 185 I HN 0.778 nan 8.210 nan 0.000 0.404 186 D N -0.608 119.827 120.400 0.058 0.000 2.311 186 D HA -0.220 4.418 4.640 -0.002 0.000 0.212 186 D C 1.957 178.318 176.300 0.101 0.000 0.972 186 D CA 0.695 54.734 54.000 0.065 0.000 0.887 186 D CB -0.253 40.593 40.800 0.077 0.000 0.915 186 D HN 0.623 nan 8.370 nan 0.000 0.497 187 W N 0.816 122.076 121.300 -0.066 0.000 2.539 187 W HA -0.000 4.658 4.660 -0.003 0.000 0.281 187 W C 1.752 178.171 176.519 -0.167 0.000 1.220 187 W CA 0.123 57.411 57.345 -0.095 0.000 1.332 187 W CB -0.124 29.272 29.460 -0.106 0.000 1.095 187 W HN -0.137 nan 8.180 nan 0.000 0.571 188 I N 1.139 121.509 120.570 -0.333 0.000 2.090 188 I HA -0.347 3.821 4.170 -0.002 0.000 0.236 188 I C 2.547 178.376 176.117 -0.480 0.000 1.064 188 I CA 1.581 62.532 61.300 -0.582 0.000 1.324 188 I CB -0.870 37.014 38.000 -0.194 0.000 1.044 188 I HN -0.182 nan 8.210 nan 0.000 0.399 189 I N 0.583 121.029 120.570 -0.207 0.000 2.462 189 I HA -0.352 3.817 4.170 -0.002 0.000 0.259 189 I C 2.310 178.338 176.117 -0.148 0.000 1.156 189 I CA 1.312 62.538 61.300 -0.123 0.000 1.417 189 I CB -0.016 37.975 38.000 -0.015 0.000 1.088 189 I HN 0.331 nan 8.210 nan 0.000 0.442 190 E N 0.932 120.970 120.200 -0.270 0.000 2.023 190 E HA -0.132 4.216 4.350 -0.002 0.000 0.195 190 E C 1.851 178.247 176.600 -0.340 0.000 0.964 190 E CA 1.020 57.251 56.400 -0.282 0.000 0.845 190 E CB -0.225 29.289 29.700 -0.310 0.000 0.813 190 E HN -0.029 nan 8.360 nan 0.000 0.476 191 R N -0.307 119.776 120.500 -0.695 0.000 2.421 191 R HA -0.070 4.269 4.340 -0.002 0.000 0.208 191 R C 0.127 176.441 176.300 0.023 0.000 1.103 191 R CA 0.507 56.321 56.100 -0.476 0.000 1.065 191 R CB -0.440 29.370 30.300 -0.815 0.000 0.839 191 R HN 0.312 nan 8.270 nan 0.000 0.480 192 Y N -0.292 119.911 120.300 -0.162 0.000 2.675 192 Y HA 0.169 4.718 4.550 -0.003 0.000 0.248 192 Y C -0.076 175.874 175.900 0.083 0.000 1.161 192 Y CA -1.225 56.886 58.100 0.018 0.000 1.203 192 Y CB -0.558 37.973 38.460 0.118 0.000 1.262 192 Y HN 0.102 nan 8.280 nan 0.000 0.544 193 Q N 0.677 120.550 119.800 0.121 0.000 2.386 193 Q HA -0.229 4.110 4.340 -0.002 0.000 0.371 193 Q C -0.500 175.574 176.000 0.124 0.000 1.309 193 Q CA 0.326 56.173 55.803 0.075 0.000 1.175 193 Q CB -1.503 27.264 28.738 0.049 0.000 1.352 193 Q HN 0.234 nan 8.270 nan 0.000 0.326 194 L N 1.763 123.006 121.223 0.033 0.000 2.456 194 L HA 0.387 4.725 4.340 -0.002 0.000 0.257 194 L C -1.447 175.312 176.870 -0.184 0.000 1.162 194 L CA -1.602 53.164 54.840 -0.123 0.000 0.808 194 L CB -0.073 41.881 42.059 -0.174 0.000 1.136 194 L HN 0.258 nan 8.230 nan 0.000 0.466 195 P HA 0.070 nan 4.420 nan 0.000 0.276 195 P C -0.275 176.843 177.300 -0.302 0.000 1.230 195 P CA -0.509 62.352 63.100 -0.398 0.000 0.776 195 P CB 0.673 31.979 31.700 -0.657 0.000 0.888 196 Q N 2.603 122.312 119.800 -0.151 0.000 2.082 196 Q HA -0.284 4.054 4.340 -0.002 0.000 0.211 196 Q C 1.776 177.769 176.000 -0.012 0.000 1.002 196 Q CA 2.757 58.523 55.803 -0.062 0.000 0.868 196 Q CB -1.442 27.275 28.738 -0.036 0.000 0.931 196 Q HN 0.473 nan 8.270 nan 0.000 0.414 197 S N 0.010 115.698 115.700 -0.020 0.000 2.423 197 S HA -0.243 4.226 4.470 -0.002 0.000 0.238 197 S C 1.560 176.338 174.600 0.297 0.000 1.028 197 S CA 1.352 59.618 58.200 0.111 0.000 1.000 197 S CB -1.079 62.198 63.200 0.128 0.000 0.797 197 S HN 0.664 nan 8.310 nan 0.000 0.487 198 Y N 0.719 121.023 120.300 0.006 0.000 2.553 198 Y HA 0.168 4.717 4.550 -0.002 0.000 0.303 198 Y C 2.666 178.630 175.900 0.106 0.000 1.194 198 Y CA -0.188 57.934 58.100 0.037 0.000 1.305 198 Y CB -0.057 38.372 38.460 -0.052 0.000 1.045 198 Y HN 0.325 nan 8.280 nan 0.000 0.514 199 Q N 1.066 120.989 119.800 0.205 0.000 2.311 199 Q HA -0.080 4.259 4.340 -0.002 0.000 0.203 199 Q C 0.979 177.033 176.000 0.090 0.000 0.954 199 Q CA 0.505 56.382 55.803 0.125 0.000 0.885 199 Q CB 0.032 28.808 28.738 0.064 0.000 0.963 199 Q HN 0.377 nan 8.270 nan 0.000 0.471 200 R N 1.107 121.672 120.500 0.108 0.000 2.893 200 R HA 0.002 4.341 4.340 -0.002 0.000 0.243 200 R C 1.110 177.454 176.300 0.074 0.000 1.481 200 R CA -0.137 56.005 56.100 0.070 0.000 1.250 200 R CB -0.058 30.285 30.300 0.072 0.000 1.213 200 R HN -0.025 nan 8.270 nan 0.000 0.609 201 M N 5.343 124.959 119.600 0.027 0.000 2.371 201 M HA -0.261 4.218 4.480 -0.002 0.000 0.249 201 M C -1.296 175.048 176.300 0.073 0.000 1.021 201 M CA 2.437 57.737 55.300 -0.001 0.000 1.033 201 M CB -1.012 31.541 32.600 -0.079 0.000 1.370 201 M HN 0.430 nan 8.290 nan 0.000 0.417 202 P HA -0.145 nan 4.420 nan 0.000 0.216 202 P C 0.905 178.228 177.300 0.038 0.000 1.150 202 P CA 1.787 64.914 63.100 0.045 0.000 0.843 202 P CB -0.266 31.450 31.700 0.026 0.000 0.787 203 D N -1.561 118.853 120.400 0.023 0.000 2.091 203 D HA -0.116 4.523 4.640 -0.002 0.000 0.199 203 D C 1.800 177.993 176.300 -0.179 0.000 0.980 203 D CA 0.786 54.732 54.000 -0.090 0.000 0.831 203 D CB -0.999 39.773 40.800 -0.048 0.000 0.987 203 D HN 0.121 nan 8.370 nan 0.000 0.460 204 F N 2.619 122.449 119.950 -0.200 0.000 2.106 204 F HA -0.329 4.196 4.527 -0.002 0.000 0.299 204 F C 2.335 178.076 175.800 -0.099 0.000 1.082 204 F CA 1.696 59.597 58.000 -0.166 0.000 1.244 204 F CB 0.151 39.100 39.000 -0.085 0.000 0.997 204 F HN -0.167 nan 8.300 nan 0.000 0.486 205 R N 0.431 121.099 120.500 0.279 0.000 2.088 205 R HA -0.195 4.143 4.340 -0.002 0.000 0.232 205 R C 2.273 178.618 176.300 0.075 0.000 1.136 205 R CA 2.226 58.461 56.100 0.225 0.000 0.926 205 R CB -0.772 29.632 30.300 0.173 0.000 0.837 205 R HN 0.445 nan 8.270 nan 0.000 0.429 206 R N -0.060 120.437 120.500 -0.006 0.000 2.310 206 R HA 0.162 4.501 4.340 -0.002 0.000 0.202 206 R C 1.677 177.903 176.300 -0.123 0.000 0.933 206 R CA 0.313 56.390 56.100 -0.038 0.000 1.054 206 R CB 0.207 30.491 30.300 -0.027 0.000 0.985 206 R HN -0.052 nan 8.270 nan 0.000 0.489 207 R N -0.454 119.893 120.500 -0.256 0.000 2.142 207 R HA 0.195 4.533 4.340 -0.002 0.000 0.204 207 R C 1.035 177.177 176.300 -0.263 0.000 1.059 207 R CA 0.650 56.525 56.100 -0.374 0.000 1.055 207 R CB -0.380 29.350 30.300 -0.950 0.000 0.976 207 R HN 0.228 nan 8.270 nan 0.000 0.483 208 F N 0.422 120.082 119.950 -0.482 0.000 2.429 208 F HA 0.191 4.716 4.527 -0.003 0.000 0.245 208 F C 2.048 177.663 175.800 -0.309 0.000 1.048 208 F CA 0.107 57.849 58.000 -0.431 0.000 1.013 208 F CB -0.850 37.721 39.000 -0.715 0.000 1.141 208 F HN -0.191 nan 8.300 nan 0.000 0.653 209 L N 0.814 122.179 121.223 0.237 0.000 2.071 209 L HA -0.452 3.886 4.340 -0.002 0.000 0.244 209 L C 2.555 179.392 176.870 -0.054 0.000 1.107 209 L CA 2.386 57.287 54.840 0.101 0.000 0.838 209 L CB -0.958 41.156 42.059 0.091 0.000 0.936 209 L HN 0.436 nan 8.230 nan 0.000 0.445 210 Q N -1.197 118.630 119.800 0.046 0.000 1.978 210 Q HA -0.301 4.038 4.340 -0.002 0.000 0.211 210 Q C 1.983 177.983 176.000 0.000 0.000 1.013 210 Q CA 2.735 58.594 55.803 0.094 0.000 0.869 210 Q CB -0.598 28.198 28.738 0.096 0.000 0.953 210 Q HN 0.420 nan 8.270 nan 0.000 0.415 211 V N 0.482 120.359 119.914 -0.062 0.000 2.223 211 V HA -0.451 3.667 4.120 -0.002 0.000 0.253 211 V C 2.449 178.453 176.094 -0.150 0.000 1.061 211 V CA 2.236 64.474 62.300 -0.105 0.000 1.035 211 V CB -0.827 30.914 31.823 -0.136 0.000 0.653 211 V HN 0.631 nan 8.190 nan 0.000 0.454 212 C N -0.852 118.283 119.300 -0.274 0.000 2.388 212 C HA -0.153 4.306 4.460 -0.002 0.000 0.277 212 C C 2.676 177.563 174.990 -0.172 0.000 1.210 212 C CA 1.075 59.902 59.018 -0.318 0.000 1.743 212 C CB -1.163 26.207 27.740 -0.616 0.000 2.047 212 C HN 0.487 nan 8.230 nan 0.000 0.458 213 V N 1.867 121.728 119.914 -0.088 0.000 2.278 213 V HA -0.266 3.853 4.120 -0.002 0.000 0.251 213 V C 1.808 177.926 176.094 0.041 0.000 1.062 213 V CA 2.478 64.808 62.300 0.048 0.000 1.038 213 V CB -0.861 31.067 31.823 0.176 0.000 0.646 213 V HN 0.539 nan 8.190 nan 0.000 0.447 214 N N -0.568 118.147 118.700 0.026 0.000 2.571 214 N HA -0.079 4.660 4.740 -0.002 0.000 0.189 214 N C 1.514 177.002 175.510 -0.036 0.000 1.154 214 N CA 0.508 53.567 53.050 0.015 0.000 0.907 214 N CB -0.058 38.443 38.487 0.022 0.000 0.977 214 N HN 0.535 nan 8.380 nan 0.000 0.449 215 E N -0.484 119.669 120.200 -0.078 0.000 2.447 215 E HA 0.232 4.580 4.350 -0.002 0.000 0.204 215 E C 1.306 177.815 176.600 -0.152 0.000 0.977 215 E CA 0.148 56.474 56.400 -0.123 0.000 0.950 215 E CB 0.290 29.892 29.700 -0.165 0.000 0.975 215 E HN 0.153 nan 8.360 nan 0.000 0.496 216 I N 0.948 121.446 120.570 -0.119 0.000 2.876 216 I HA -0.025 4.143 4.170 -0.002 0.000 0.264 216 I C 1.095 177.169 176.117 -0.072 0.000 1.204 216 I CA 0.581 61.806 61.300 -0.124 0.000 1.485 216 I CB -0.415 37.575 38.000 -0.017 0.000 1.103 216 I HN 0.137 nan 8.210 nan 0.000 0.446 217 N N 0.133 118.813 118.700 -0.032 0.000 2.392 217 N HA -0.018 4.721 4.740 -0.002 0.000 0.177 217 N C 1.538 177.027 175.510 -0.034 0.000 1.066 217 N CA 0.505 53.550 53.050 -0.007 0.000 0.895 217 N CB 0.534 39.038 38.487 0.028 0.000 0.988 217 N HN 0.083 nan 8.380 nan 0.000 0.457 218 S N -0.233 115.430 115.700 -0.061 0.000 2.539 218 S HA 0.254 4.723 4.470 -0.002 0.000 0.221 218 S C 1.190 175.731 174.600 -0.098 0.000 0.987 218 S CA -0.228 57.932 58.200 -0.068 0.000 0.929 218 S CB 0.391 63.554 63.200 -0.062 0.000 0.832 218 S HN 0.205 nan 8.310 nan 0.000 0.492 219 R N -0.006 120.415 120.500 -0.132 0.000 2.871 219 R HA 0.166 4.505 4.340 -0.002 0.000 0.176 219 R C 1.019 177.201 176.300 -0.197 0.000 0.830 219 R CA 0.585 56.585 56.100 -0.167 0.000 1.160 219 R CB -0.894 29.283 30.300 -0.206 0.000 1.614 219 R HN 0.412 nan 8.270 nan 0.000 0.596 220 T N 1.295 115.702 114.554 -0.246 0.000 2.912 220 T HA 0.354 4.702 4.350 -0.002 0.000 0.280 220 T C -2.003 172.637 174.700 -0.100 0.000 0.989 220 T CA -1.744 60.202 62.100 -0.257 0.000 0.995 220 T CB 2.213 70.766 68.868 -0.525 0.000 1.077 220 T HN -0.081 nan 8.240 nan 0.000 0.531 221 P HA 0.197 nan 4.420 nan 0.000 0.256 221 P C 0.038 177.360 177.300 0.037 0.000 1.384 221 P CA -0.067 63.032 63.100 -0.002 0.000 0.879 221 P CB -0.053 31.644 31.700 -0.005 0.000 1.403 222 M N 0.674 120.315 119.600 0.068 0.000 2.363 222 M HA 0.470 4.949 4.480 -0.002 0.000 0.343 222 M C -0.731 175.630 176.300 0.100 0.000 1.165 222 M CA -0.641 54.712 55.300 0.089 0.000 1.046 222 M CB 1.497 34.164 32.600 0.111 0.000 1.648 222 M HN -0.355 nan 8.290 nan 0.000 0.452 223 R N 3.370 123.954 120.500 0.141 0.000 2.393 223 R HA 0.671 5.009 4.340 -0.002 0.000 0.310 223 R C -1.655 174.782 176.300 0.228 0.000 0.968 223 R CA -0.526 55.664 56.100 0.150 0.000 0.867 223 R CB 1.276 31.650 30.300 0.124 0.000 1.124 223 R HN 0.637 nan 8.270 nan 0.000 0.450 224 L N 1.731 123.087 121.223 0.222 0.000 2.381 224 L HA 0.602 4.941 4.340 -0.002 0.000 0.274 224 L C -0.783 176.276 176.870 0.315 0.000 0.988 224 L CA 0.056 55.081 54.840 0.307 0.000 0.824 224 L CB 1.884 44.131 42.059 0.313 0.000 1.263 224 L HN 0.810 nan 8.230 nan 0.000 0.410 225 S N 3.074 118.973 115.700 0.332 0.000 2.568 225 S HA 0.883 5.352 4.470 -0.002 0.000 0.293 225 S C -0.991 173.829 174.600 0.366 0.000 1.089 225 S CA -0.660 57.705 58.200 0.275 0.000 0.945 225 S CB 1.830 65.115 63.200 0.142 0.000 1.077 225 S HN 0.568 nan 8.310 nan 0.000 0.485 226 Y N -0.171 120.175 120.300 0.075 0.000 2.571 226 Y HA 0.817 5.366 4.550 -0.002 0.000 0.341 226 Y C -1.323 174.536 175.900 -0.069 0.000 1.076 226 Y CA -1.647 56.421 58.100 -0.053 0.000 1.029 226 Y CB 1.123 39.478 38.460 -0.175 0.000 1.308 226 Y HN 0.936 nan 8.280 nan 0.000 0.461 227 I N -0.427 120.142 120.570 -0.001 0.000 2.619 227 I HA 0.589 4.757 4.170 -0.002 0.000 0.292 227 I C -1.342 174.777 176.117 0.003 0.000 1.100 227 I CA -1.093 60.166 61.300 -0.068 0.000 1.043 227 I CB 2.541 40.506 38.000 -0.059 0.000 1.239 227 I HN 0.737 nan 8.210 nan 0.000 0.420 228 E N 5.009 125.208 120.200 -0.002 0.000 2.223 228 E HA 0.182 4.531 4.350 -0.002 0.000 0.282 228 E C -0.776 175.808 176.600 -0.027 0.000 1.046 228 E CA -0.489 55.914 56.400 0.006 0.000 0.857 228 E CB 1.361 31.066 29.700 0.007 0.000 1.055 228 E HN 0.434 nan 8.360 nan 0.000 0.409 229 K N 2.821 123.204 120.400 -0.029 0.000 2.354 229 K HA 0.301 4.620 4.320 -0.002 0.000 0.257 229 K C -0.564 175.982 176.600 -0.091 0.000 1.062 229 K CA -0.438 55.821 56.287 -0.048 0.000 0.971 229 K CB 0.346 32.831 32.500 -0.025 0.000 1.305 229 K HN 0.312 nan 8.250 nan 0.000 0.449 230 K N 1.862 122.210 120.400 -0.087 0.000 2.110 230 K HA 0.492 4.810 4.320 -0.002 0.000 0.263 230 K C -0.106 176.430 176.600 -0.106 0.000 0.975 230 K CA -0.375 55.850 56.287 -0.103 0.000 0.895 230 K CB 1.021 33.473 32.500 -0.079 0.000 1.060 230 K HN 0.618 nan 8.250 nan 0.000 0.448 231 K N 0.782 121.111 120.400 -0.119 0.000 2.459 231 K HA 0.636 4.955 4.320 -0.002 0.000 0.218 231 K C 0.938 177.492 176.600 -0.078 0.000 1.067 231 K CA 0.259 56.484 56.287 -0.103 0.000 1.045 231 K CB -0.289 32.135 32.500 -0.126 0.000 1.623 231 K HN 2.276 nan 8.250 nan 0.000 0.509 232 G N -0.316 108.446 108.800 -0.063 0.000 2.731 232 G HA2 0.165 4.124 3.960 -0.002 0.000 0.218 232 G HA3 0.165 4.124 3.960 -0.002 0.000 0.218 232 G C 1.140 176.011 174.900 -0.048 0.000 1.349 232 G CA 0.908 45.978 45.100 -0.051 0.000 1.225 232 G HN 1.400 nan 8.290 nan 0.000 0.526 233 R N -0.688 119.784 120.500 -0.046 0.000 2.310 233 R HA 0.807 5.145 4.340 -0.002 0.000 0.199 233 R C 1.759 178.029 176.300 -0.049 0.000 0.891 233 R CA 2.408 58.482 56.100 -0.042 0.000 1.060 233 R CB -1.123 29.157 30.300 -0.034 0.000 1.188 233 R HN 2.259 nan 8.270 nan 0.000 0.607 234 Q N 1.334 121.101 119.800 -0.056 0.000 2.288 234 Q HA 0.502 4.840 4.340 -0.002 0.000 0.258 234 Q C -0.149 175.799 176.000 -0.086 0.000 0.957 234 Q CA 0.039 55.802 55.803 -0.066 0.000 0.919 234 Q CB -0.029 28.672 28.738 -0.062 0.000 1.185 234 Q HN 0.565 nan 8.270 nan 0.000 0.408 235 T N 2.529 117.025 114.554 -0.096 0.000 2.779 235 T HA 0.247 4.595 4.350 -0.002 0.000 0.296 235 T C 1.266 175.884 174.700 -0.136 0.000 0.938 235 T CA 0.345 62.377 62.100 -0.112 0.000 1.119 235 T CB 1.127 69.930 68.868 -0.109 0.000 0.891 235 T HN 0.819 nan 8.240 nan 0.000 0.526 236 T N 2.505 116.963 114.554 -0.159 0.000 2.953 236 T HA 0.093 4.442 4.350 -0.002 0.000 0.247 236 T C 0.359 175.052 174.700 -0.011 0.000 1.029 236 T CA 0.718 62.703 62.100 -0.192 0.000 1.144 236 T CB -0.048 68.559 68.868 -0.434 0.000 0.870 236 T HN 0.751 nan 8.240 nan 0.000 0.446 237 H N -0.559 118.463 119.070 -0.079 0.000 2.894 237 H HA 0.561 5.115 4.556 -0.002 0.000 0.368 237 H C -1.102 174.181 175.328 -0.074 0.000 1.181 237 H CA -1.432 54.581 56.048 -0.059 0.000 1.146 237 H CB 1.675 31.419 29.762 -0.029 0.000 1.839 237 H HN 0.073 nan 8.280 nan 0.000 0.557 238 I N 2.631 123.239 120.570 0.063 0.000 2.389 238 I HA 0.165 4.333 4.170 -0.002 0.000 0.288 238 I C -0.428 175.577 176.117 -0.186 0.000 0.999 238 I CA -0.614 60.614 61.300 -0.120 0.000 1.129 238 I CB 1.585 39.435 38.000 -0.250 0.000 1.288 238 I HN 0.280 nan 8.210 nan 0.000 0.444 239 V N 7.457 127.270 119.914 -0.169 0.000 2.311 239 V HA 0.373 4.492 4.120 -0.002 0.000 0.275 239 V C -0.136 175.918 176.094 -0.068 0.000 1.022 239 V CA -0.460 61.803 62.300 -0.063 0.000 0.830 239 V CB 0.679 32.500 31.823 -0.003 0.000 1.012 239 V HN 0.347 nan 8.190 nan 0.000 0.452 240 F N 1.995 122.029 119.950 0.140 0.000 2.377 240 F HA 0.620 5.146 4.527 -0.002 0.000 0.328 240 F C 0.875 176.682 175.800 0.012 0.000 1.094 240 F CA -0.293 57.802 58.000 0.158 0.000 1.093 240 F CB 1.596 40.738 39.000 0.236 0.000 1.214 240 F HN 0.309 nan 8.300 nan 0.000 0.518 241 S N 2.573 118.403 115.700 0.217 0.000 2.775 241 S HA 0.537 5.006 4.470 -0.002 0.000 0.277 241 S C -1.142 173.506 174.600 0.081 0.000 1.156 241 S CA -0.661 57.530 58.200 -0.015 0.000 1.081 241 S CB 0.472 63.681 63.200 0.014 0.000 1.054 241 S HN 0.438 nan 8.310 nan 0.000 0.482 242 F N 1.342 121.388 119.950 0.159 0.000 2.594 242 F HA 0.927 5.452 4.527 -0.002 0.000 0.335 242 F C -0.037 175.817 175.800 0.091 0.000 1.058 242 F CA -1.392 56.684 58.000 0.126 0.000 0.981 242 F CB 0.985 40.054 39.000 0.115 0.000 1.289 242 F HN 0.527 nan 8.300 nan 0.000 0.490 243 R N 0.032 120.800 120.500 0.448 0.000 2.716 243 R HA 0.366 4.705 4.340 -0.002 0.000 0.271 243 R C -2.085 174.332 176.300 0.195 0.000 1.028 243 R CA -0.788 55.485 56.100 0.289 0.000 0.883 243 R CB 1.461 31.861 30.300 0.166 0.000 1.250 243 R HN 0.619 nan 8.270 nan 0.000 0.465 244 D N 1.979 122.458 120.400 0.131 0.000 2.352 244 D HA 0.075 4.714 4.640 -0.002 0.000 0.245 244 D C 1.106 177.441 176.300 0.058 0.000 1.224 244 D CA -0.581 53.463 54.000 0.074 0.000 0.879 244 D CB 0.729 41.560 40.800 0.051 0.000 1.057 244 D HN 0.591 nan 8.370 nan 0.000 0.491 245 I N 3.604 124.205 120.570 0.051 0.000 2.530 245 I HA -0.254 3.915 4.170 -0.002 0.000 0.257 245 I C 1.832 177.962 176.117 0.022 0.000 1.179 245 I CA 1.517 62.839 61.300 0.037 0.000 1.440 245 I CB -0.494 37.523 38.000 0.028 0.000 1.087 245 I HN 0.553 nan 8.210 nan 0.000 0.440 246 T N -1.435 113.128 114.554 0.016 0.000 2.821 246 T HA -0.093 4.256 4.350 -0.002 0.000 0.267 246 T C 1.538 176.246 174.700 0.013 0.000 1.046 246 T CA 1.395 63.499 62.100 0.007 0.000 1.139 246 T CB -0.602 68.266 68.868 -0.001 0.000 0.871 246 T HN 0.453 nan 8.240 nan 0.000 0.454 247 S N 0.547 116.260 115.700 0.022 0.000 2.679 247 S HA 0.492 4.960 4.470 -0.002 0.000 0.233 247 S C 0.169 174.785 174.600 0.027 0.000 0.951 247 S CA -0.653 57.561 58.200 0.024 0.000 0.973 247 S CB -0.633 62.584 63.200 0.027 0.000 0.778 247 S HN 0.487 nan 8.310 nan 0.000 0.477 248 M N 0.816 120.432 119.600 0.027 0.000 2.578 248 M HA 0.351 4.830 4.480 -0.002 0.000 0.321 248 M C 0.239 176.552 176.300 0.020 0.000 1.182 248 M CA -0.210 55.107 55.300 0.028 0.000 0.965 248 M CB 1.991 34.612 32.600 0.035 0.000 1.694 248 M HN -0.038 nan 8.290 nan 0.000 0.461 249 T N 0.772 115.338 114.554 0.019 0.000 3.132 249 T HA 0.356 4.705 4.350 -0.002 0.000 0.274 249 T C 0.028 174.736 174.700 0.014 0.000 1.011 249 T CA 0.332 62.440 62.100 0.015 0.000 0.899 249 T CB -0.014 68.862 68.868 0.013 0.000 1.089 249 T HN 0.912 nan 8.240 nan 0.000 0.543 250 T N -0.544 114.020 114.554 0.017 0.000 2.821 250 T HA 0.682 5.031 4.350 -0.002 0.000 0.306 250 T C 0.538 175.248 174.700 0.018 0.000 1.313 250 T CA -0.346 61.764 62.100 0.015 0.000 1.012 250 T CB 0.812 69.689 68.868 0.015 0.000 1.298 250 T HN 0.092 nan 8.240 nan 0.000 0.502 251 G N 0.000 108.809 108.800 0.015 0.000 5.446 251 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 251 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 251 G CA 0.000 45.110 45.100 0.016 0.000 0.502 251 G HN 0.000 nan 8.290 nan 0.000 0.925