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 2qm1_1_D DATA FIRST_RESID -2 DATA SEQUENCE SNAXDKKIIG IDLGGTTIKF AILTTDGVVQ QKWSIETNIL EDGKHIVPSI DATA SEQUENCE IESIRHRIDL YNXKKEDFVG IGXGTPGSVD IEKGTVVGAY NLNWTTVQPV DATA SEQUENCE KEQIESALGI PFALDNDANV AALGERWKGA GENNPDVIFI TLGTGVGGGI DATA SEQUENCE VAAGKLLHGV AGCAGEVGHV TVDPNGFDCT CGKRGCLETV SSATGVVRVA DATA SEQUENCE RHLSEEFAGD SELKQAIDDG QDVSSKDVFE FAEKGDHFAL XVVDRVCFYL DATA SEQUENCE GLATGNLGNT LNPDSVVIGG GVSAAGEFLR SRVEKYFQEF TFPQVRNSTK DATA SEQUENCE IKLAELGNEA GVIGAASLAL QFSK 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.596 174.600 -0.007 0.000 1.055 -2 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 -2 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 -1 N N 1.469 120.165 118.700 -0.007 0.000 2.244 -1 N HA -0.003 4.737 4.740 0.000 0.000 0.183 -1 N C 1.062 176.566 175.510 -0.010 0.000 1.016 -1 N CA 1.043 54.086 53.050 -0.011 0.000 0.866 -1 N CB 0.083 38.565 38.487 -0.009 0.000 0.980 -1 N HN 0.709 nan 8.380 nan 0.000 0.430 3 K N 0.962 121.349 120.400 -0.022 0.000 2.319 3 K HA 0.432 4.752 4.320 0.000 0.000 0.265 3 K C 0.015 176.620 176.600 0.007 0.000 1.000 3 K CA 0.100 56.377 56.287 -0.015 0.000 0.943 3 K CB 0.986 33.502 32.500 0.026 0.000 0.950 3 K HN 0.226 nan 8.250 nan 0.000 0.485 4 K N 1.555 121.967 120.400 0.020 0.000 2.435 4 K HA 0.545 4.865 4.320 0.000 0.000 0.251 4 K C -0.364 176.416 176.600 0.300 0.000 0.954 4 K CA -0.685 55.679 56.287 0.128 0.000 0.820 4 K CB 1.725 34.235 32.500 0.018 0.000 1.292 4 K HN 0.543 nan 8.250 nan 0.000 0.436 5 I N -0.776 119.983 120.570 0.315 0.000 2.689 5 I HA 0.571 4.741 4.170 0.000 0.000 0.299 5 I C -0.820 175.471 176.117 0.290 0.000 1.059 5 I CA -1.145 60.338 61.300 0.305 0.000 1.055 5 I CB 1.679 39.821 38.000 0.236 0.000 1.243 5 I HN 0.440 nan 8.210 nan 0.000 0.425 6 I N 3.667 124.373 120.570 0.227 0.000 2.354 6 I HA 0.552 4.722 4.170 0.000 0.000 0.292 6 I C 0.477 176.666 176.117 0.119 0.000 0.989 6 I CA -0.480 60.919 61.300 0.164 0.000 1.188 6 I CB 1.820 39.879 38.000 0.098 0.000 1.342 6 I HN 0.812 nan 8.210 nan 0.000 0.457 7 G N 7.141 115.987 108.800 0.076 0.000 2.368 7 G HA2 0.742 4.702 3.960 0.000 0.000 0.320 7 G HA3 0.742 4.702 3.960 0.000 0.000 0.320 7 G C -0.768 174.090 174.900 -0.071 0.000 1.158 7 G CA -0.399 44.710 45.100 0.014 0.000 0.912 7 G HN 0.491 nan 8.290 nan 0.000 0.456 8 I N 1.745 122.258 120.570 -0.094 0.000 2.433 8 I HA 0.296 4.466 4.170 0.000 0.000 0.292 8 I C -1.100 174.889 176.117 -0.213 0.000 1.001 8 I CA -0.776 60.369 61.300 -0.258 0.000 1.119 8 I CB 2.513 40.404 38.000 -0.182 0.000 1.289 8 I HN 0.322 nan 8.210 nan 0.000 0.438 9 D N 6.875 127.097 120.400 -0.297 0.000 2.446 9 D HA 0.261 4.901 4.640 0.000 0.000 0.251 9 D C -1.305 174.867 176.300 -0.213 0.000 1.137 9 D CA -0.513 53.371 54.000 -0.194 0.000 0.890 9 D CB 1.233 41.933 40.800 -0.166 0.000 1.071 9 D HN 0.236 nan 8.370 nan 0.000 0.528 10 L N 3.829 124.959 121.223 -0.155 0.000 2.260 10 L HA 0.755 5.095 4.340 0.000 0.000 0.289 10 L C 0.120 176.912 176.870 -0.129 0.000 1.057 10 L CA -0.040 54.706 54.840 -0.155 0.000 0.811 10 L CB 0.922 42.918 42.059 -0.105 0.000 1.184 10 L HN 0.354 nan 8.230 nan 0.000 0.429 11 G N 2.605 111.327 108.800 -0.130 0.000 2.537 11 G HA2 0.467 4.427 3.960 0.000 0.000 0.323 11 G HA3 0.467 4.427 3.960 0.000 0.000 0.323 11 G C 0.606 175.439 174.900 -0.112 0.000 1.207 11 G CA -0.309 44.730 45.100 -0.101 0.000 0.976 11 G HN 0.814 nan 8.290 nan 0.000 0.487 12 G N -1.445 107.302 108.800 -0.089 0.000 2.448 12 G HA2 -0.043 3.917 3.960 0.000 0.000 0.219 12 G HA3 -0.043 3.917 3.960 0.000 0.000 0.219 12 G C 1.421 176.280 174.900 -0.068 0.000 1.127 12 G CA 2.178 47.225 45.100 -0.088 0.000 0.766 12 G HN 0.928 nan 8.290 nan 0.000 0.552 13 T N -1.962 112.562 114.554 -0.050 0.000 3.019 13 T HA 0.217 4.567 4.350 0.000 0.000 0.247 13 T C 0.992 175.679 174.700 -0.022 0.000 0.992 13 T CA 1.399 63.481 62.100 -0.030 0.000 1.036 13 T CB 0.269 69.128 68.868 -0.016 0.000 1.063 13 T HN 0.446 nan 8.240 nan 0.000 0.476 14 T N 0.111 114.646 114.554 -0.031 0.000 2.896 14 T HA 0.711 5.061 4.350 0.000 0.000 0.297 14 T C -1.065 173.598 174.700 -0.061 0.000 1.108 14 T CA -0.947 61.141 62.100 -0.020 0.000 1.004 14 T CB 1.555 70.425 68.868 0.003 0.000 1.159 14 T HN 0.241 nan 8.240 nan 0.000 0.499 15 I N 1.927 122.462 120.570 -0.058 0.000 2.378 15 I HA 0.473 4.643 4.170 0.000 0.000 0.291 15 I C 0.045 175.997 176.117 -0.274 0.000 0.992 15 I CA -0.969 60.214 61.300 -0.195 0.000 1.154 15 I CB 1.873 39.764 38.000 -0.182 0.000 1.315 15 I HN 0.539 nan 8.210 nan 0.000 0.448 16 K N 5.587 125.741 120.400 -0.411 0.000 2.203 16 K HA 0.706 5.026 4.320 0.000 0.000 0.251 16 K C -1.374 174.815 176.600 -0.685 0.000 0.944 16 K CA -0.479 55.590 56.287 -0.363 0.000 0.829 16 K CB 1.994 34.370 32.500 -0.206 0.000 1.125 16 K HN 0.286 nan 8.250 nan 0.000 0.430 17 F N 0.660 120.273 119.950 -0.562 0.000 2.563 17 F HA 0.697 5.224 4.527 0.000 0.000 0.316 17 F C -0.142 175.209 175.800 -0.749 0.000 1.076 17 F CA -0.851 56.636 58.000 -0.855 0.000 0.921 17 F CB 2.266 40.158 39.000 -1.846 0.000 1.209 17 F HN 0.506 nan 8.300 nan 0.000 0.462 18 A N 2.259 124.896 122.820 -0.305 0.000 2.587 18 A HA 0.865 5.185 4.320 0.000 0.000 0.293 18 A C -1.551 176.081 177.584 0.081 0.000 1.087 18 A CA -0.640 51.336 52.037 -0.102 0.000 0.692 18 A CB 1.387 20.378 19.000 -0.015 0.000 1.291 18 A HN 0.691 nan 8.150 nan 0.000 0.407 19 I N 1.384 122.104 120.570 0.250 0.000 2.378 19 I HA 0.461 4.631 4.170 0.000 0.000 0.291 19 I C -1.204 175.039 176.117 0.209 0.000 0.992 19 I CA -0.547 60.937 61.300 0.308 0.000 1.154 19 I CB 1.516 39.784 38.000 0.447 0.000 1.315 19 I HN 0.433 nan 8.210 nan 0.000 0.448 20 L N 4.582 125.919 121.223 0.190 0.000 2.333 20 L HA 0.517 4.857 4.340 0.000 0.000 0.263 20 L C 0.549 177.499 176.870 0.133 0.000 1.014 20 L CA -0.479 54.437 54.840 0.128 0.000 0.820 20 L CB 1.990 44.114 42.059 0.108 0.000 1.352 20 L HN 0.642 nan 8.230 nan 0.000 0.421 21 T N -3.282 111.322 114.554 0.085 0.000 2.802 21 T HA 0.119 4.469 4.350 0.000 0.000 0.305 21 T C 1.270 176.052 174.700 0.137 0.000 1.053 21 T CA 0.255 62.405 62.100 0.083 0.000 1.058 21 T CB 0.490 69.383 68.868 0.042 0.000 0.988 21 T HN 0.831 nan 8.240 nan 0.000 0.539 22 T N -1.882 112.758 114.554 0.143 0.000 3.025 22 T HA -0.052 4.299 4.350 0.000 0.000 0.270 22 T C 0.876 175.758 174.700 0.303 0.000 1.126 22 T CA 1.224 63.445 62.100 0.202 0.000 1.105 22 T CB -0.534 68.418 68.868 0.140 0.000 0.884 22 T HN 0.711 nan 8.240 nan 0.000 0.522 23 D N 0.893 121.422 120.400 0.214 0.000 2.328 23 D HA 0.378 5.018 4.640 0.000 0.000 0.221 23 D C 1.387 177.641 176.300 -0.077 0.000 1.072 23 D CA 0.617 54.734 54.000 0.194 0.000 0.850 23 D CB -0.248 40.593 40.800 0.068 0.000 0.922 23 D HN 0.500 nan 8.370 nan 0.000 0.516 24 G N 0.467 109.228 108.800 -0.066 0.000 2.198 24 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 24 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 24 G C 0.237 174.933 174.900 -0.339 0.000 1.025 24 G CA -0.040 44.799 45.100 -0.435 0.000 0.769 24 G HN 0.282 nan 8.290 nan 0.000 0.507 25 V N 0.906 120.723 119.914 -0.162 0.000 2.432 25 V HA 0.344 4.464 4.120 0.000 0.000 0.271 25 V C 1.203 177.268 176.094 -0.048 0.000 1.046 25 V CA -0.613 61.619 62.300 -0.113 0.000 0.945 25 V CB 1.670 33.448 31.823 -0.074 0.000 0.992 25 V HN 0.277 nan 8.190 nan 0.000 0.471 26 V N 6.465 126.353 119.914 -0.044 0.000 2.493 26 V HA 0.018 4.138 4.120 0.000 0.000 0.292 26 V C 0.991 177.099 176.094 0.023 0.000 1.016 26 V CA 0.526 62.828 62.300 0.003 0.000 1.097 26 V CB 0.591 32.413 31.823 -0.002 0.000 0.947 26 V HN 0.991 nan 8.190 nan 0.000 0.479 27 Q N 2.895 122.730 119.800 0.058 0.000 2.390 27 Q HA 0.206 4.546 4.340 0.000 0.000 0.216 27 Q C 0.033 176.078 176.000 0.075 0.000 0.916 27 Q CA 0.538 56.372 55.803 0.052 0.000 0.911 27 Q CB 0.584 29.355 28.738 0.056 0.000 1.035 27 Q HN 0.813 nan 8.270 nan 0.000 0.541 28 Q N 0.592 120.484 119.800 0.155 0.000 2.377 28 Q HA 0.451 4.791 4.340 0.000 0.000 0.279 28 Q C -1.460 174.736 176.000 0.327 0.000 1.049 28 Q CA -0.690 55.260 55.803 0.244 0.000 0.825 28 Q CB 2.552 31.488 28.738 0.331 0.000 1.401 28 Q HN -0.044 nan 8.270 nan 0.000 0.404 29 K N 0.007 120.630 120.400 0.372 0.000 2.527 29 K HA 0.777 5.097 4.320 0.000 0.000 0.260 29 K C -1.497 175.399 176.600 0.493 0.000 0.937 29 K CA -0.890 55.571 56.287 0.290 0.000 0.826 29 K CB 2.129 34.692 32.500 0.105 0.000 1.359 29 K HN 0.747 nan 8.250 nan 0.000 0.434 30 W N -0.505 120.901 121.300 0.177 0.000 2.923 30 W HA 0.715 5.375 4.660 0.000 0.000 0.373 30 W C -1.665 175.015 176.519 0.269 0.000 1.205 30 W CA -0.821 56.625 57.345 0.169 0.000 1.180 30 W CB 1.269 30.798 29.460 0.116 0.000 1.477 30 W HN 0.514 nan 8.180 nan 0.000 0.581 31 S N 0.964 116.897 115.700 0.389 0.000 2.564 31 S HA 0.776 5.246 4.470 0.000 0.000 0.274 31 S C -0.896 173.912 174.600 0.345 0.000 1.124 31 S CA -0.803 57.569 58.200 0.288 0.000 0.869 31 S CB 1.101 64.397 63.200 0.161 0.000 1.105 31 S HN 0.820 nan 8.310 nan 0.000 0.472 32 I N -0.949 119.808 120.570 0.312 0.000 3.074 32 I HA 0.670 4.840 4.170 0.000 0.000 0.310 32 I C -0.752 175.447 176.117 0.135 0.000 1.153 32 I CA -1.217 60.217 61.300 0.222 0.000 0.993 32 I CB 1.836 39.989 38.000 0.255 0.000 1.237 32 I HN 0.485 nan 8.210 nan 0.000 0.443 33 E N 1.488 121.744 120.200 0.093 0.000 2.398 33 E HA 0.202 4.552 4.350 0.000 0.000 0.263 33 E C -0.627 176.005 176.600 0.053 0.000 1.046 33 E CA -0.198 56.235 56.400 0.055 0.000 0.908 33 E CB 0.497 30.221 29.700 0.040 0.000 0.963 33 E HN 0.491 nan 8.360 nan 0.000 0.431 34 T N 2.482 117.047 114.554 0.017 0.000 2.727 34 T HA 0.060 4.410 4.350 0.000 0.000 0.295 34 T C 0.050 174.752 174.700 0.003 0.000 0.915 34 T CA -0.340 61.756 62.100 -0.006 0.000 1.066 34 T CB -0.203 68.628 68.868 -0.062 0.000 0.891 34 T HN 0.392 nan 8.240 nan 0.000 0.516 35 N N 4.119 122.839 118.700 0.033 0.000 2.415 35 N HA 0.195 4.935 4.740 0.000 0.000 0.246 35 N C 1.099 176.645 175.510 0.060 0.000 1.078 35 N CA -0.502 52.581 53.050 0.056 0.000 0.942 35 N CB 0.364 38.901 38.487 0.083 0.000 1.140 35 N HN 0.715 nan 8.380 nan 0.000 0.501 36 I N 1.571 122.157 120.570 0.026 0.000 3.956 36 I HA 0.229 4.399 4.170 0.000 0.000 0.333 36 I C -0.075 176.068 176.117 0.045 0.000 1.302 36 I CA -0.378 60.917 61.300 -0.008 0.000 1.122 36 I CB 0.184 38.151 38.000 -0.055 0.000 1.013 36 I HN 0.353 nan 8.210 nan 0.000 0.405 37 L N 2.987 124.268 121.223 0.096 0.000 2.483 37 L HA 0.106 4.446 4.340 0.000 0.000 0.276 37 L C 0.419 177.343 176.870 0.089 0.000 1.213 37 L CA 0.321 55.225 54.840 0.108 0.000 0.843 37 L CB 0.060 42.199 42.059 0.133 0.000 1.107 37 L HN 0.448 nan 8.230 nan 0.000 0.487 38 E N 2.244 122.478 120.200 0.056 0.000 2.257 38 E HA -0.212 4.138 4.350 0.000 0.000 0.217 38 E C -0.701 175.893 176.600 -0.009 0.000 1.248 38 E CA 0.410 56.817 56.400 0.011 0.000 0.691 38 E CB -1.332 28.355 29.700 -0.022 0.000 1.185 38 E HN 0.786 nan 8.360 nan 0.000 0.377 39 D N -1.707 118.721 120.400 0.046 0.000 2.870 39 D HA -0.218 4.422 4.640 0.000 0.000 0.228 39 D C 0.939 177.353 176.300 0.189 0.000 1.147 39 D CA 1.852 55.910 54.000 0.097 0.000 0.757 39 D CB -1.700 39.140 40.800 0.066 0.000 1.091 39 D HN 0.949 nan 8.370 nan 0.000 0.429 40 G N 0.731 109.622 108.800 0.152 0.000 2.212 40 G HA2 -0.449 3.511 3.960 0.000 0.000 0.267 40 G HA3 -0.449 3.511 3.960 0.000 0.000 0.267 40 G C 1.164 176.265 174.900 0.334 0.000 1.002 40 G CA 1.526 46.761 45.100 0.224 0.000 0.729 40 G HN 0.691 nan 8.290 nan 0.000 0.517 41 K N -0.921 119.511 120.400 0.053 0.000 2.280 41 K HA -0.097 4.223 4.320 0.000 0.000 0.202 41 K C 1.516 178.086 176.600 -0.049 0.000 1.047 41 K CA 1.420 57.673 56.287 -0.056 0.000 0.942 41 K CB -0.174 32.200 32.500 -0.211 0.000 0.739 41 K HN 0.492 nan 8.250 nan 0.000 0.457 42 H N 0.319 119.473 119.070 0.139 0.000 2.553 42 H HA 0.190 4.746 4.556 0.000 0.000 0.265 42 H C 1.893 177.298 175.328 0.128 0.000 0.964 42 H CA 0.246 56.357 56.048 0.105 0.000 1.156 42 H CB 0.045 29.850 29.762 0.072 0.000 1.411 42 H HN 0.180 nan 8.280 nan 0.000 0.558 43 I N 0.143 120.876 120.570 0.270 0.000 2.113 43 I HA -0.240 3.930 4.170 0.000 0.000 0.238 43 I C 2.371 178.637 176.117 0.249 0.000 1.070 43 I CA 0.955 62.396 61.300 0.235 0.000 1.332 43 I CB -0.252 37.863 38.000 0.193 0.000 1.044 43 I HN -0.019 nan 8.210 nan 0.000 0.402 44 V N 1.123 121.209 119.914 0.288 0.000 2.343 44 V HA -0.165 3.955 4.120 0.000 0.000 0.247 44 V C -0.346 175.827 176.094 0.132 0.000 1.051 44 V CA 2.099 64.510 62.300 0.185 0.000 1.036 44 V CB -1.887 29.994 31.823 0.096 0.000 0.654 44 V HN 0.296 nan 8.190 nan 0.000 0.451 45 P HA -0.188 nan 4.420 nan 0.000 0.216 45 P C 2.136 179.506 177.300 0.118 0.000 1.153 45 P CA 2.270 65.435 63.100 0.109 0.000 0.858 45 P CB -0.222 31.554 31.700 0.126 0.000 0.789 46 S N -1.228 114.560 115.700 0.147 0.000 2.382 46 S HA -0.159 4.311 4.470 0.000 0.000 0.228 46 S C 1.986 176.704 174.600 0.197 0.000 1.027 46 S CA 1.132 59.419 58.200 0.146 0.000 0.991 46 S CB -1.541 61.752 63.200 0.155 0.000 0.823 46 S HN 0.056 nan 8.310 nan 0.000 0.469 47 I N 1.063 121.781 120.570 0.247 0.000 2.233 47 I HA -0.081 4.089 4.170 0.000 0.000 0.243 47 I C 2.483 178.754 176.117 0.256 0.000 1.093 47 I CA 1.231 62.758 61.300 0.380 0.000 1.380 47 I CB -0.361 37.824 38.000 0.308 0.000 1.067 47 I HN 0.289 nan 8.210 nan 0.000 0.413 48 I N 0.800 121.461 120.570 0.152 0.000 2.163 48 I HA -0.325 3.845 4.170 0.000 0.000 0.243 48 I C 2.604 178.760 176.117 0.065 0.000 1.085 48 I CA 1.629 62.981 61.300 0.086 0.000 1.347 48 I CB -0.289 37.738 38.000 0.045 0.000 1.044 48 I HN 0.252 nan 8.210 nan 0.000 0.408 49 E N 0.482 120.719 120.200 0.062 0.000 2.150 49 E HA -0.200 4.150 4.350 0.000 0.000 0.193 49 E C 2.179 178.795 176.600 0.027 0.000 0.985 49 E CA 1.565 57.987 56.400 0.036 0.000 0.814 49 E CB -0.185 29.527 29.700 0.021 0.000 0.752 49 E HN 0.254 nan 8.360 nan 0.000 0.466 50 S N -0.735 114.977 115.700 0.021 0.000 2.368 50 S HA -0.086 4.384 4.470 0.000 0.000 0.225 50 S C 1.890 176.450 174.600 -0.066 0.000 1.030 50 S CA 1.318 59.489 58.200 -0.048 0.000 0.999 50 S CB -0.305 62.803 63.200 -0.154 0.000 0.844 50 S HN 0.390 nan 8.310 nan 0.000 0.459 51 I N 0.795 121.362 120.570 -0.006 0.000 2.233 51 I HA -0.110 4.060 4.170 0.000 0.000 0.243 51 I C 2.785 178.894 176.117 -0.014 0.000 1.093 51 I CA 0.937 62.259 61.300 0.037 0.000 1.380 51 I CB -0.351 37.704 38.000 0.090 0.000 1.067 51 I HN 0.219 nan 8.210 nan 0.000 0.413 52 R N -0.190 120.311 120.500 0.003 0.000 2.096 52 R HA -0.279 4.062 4.340 0.000 0.000 0.240 52 R C 2.381 178.668 176.300 -0.022 0.000 1.139 52 R CA 2.133 58.232 56.100 -0.002 0.000 0.952 52 R CB -0.761 29.549 30.300 0.016 0.000 0.854 52 R HN 0.426 nan 8.270 nan 0.000 0.436 53 H N 0.460 119.459 119.070 -0.118 0.000 2.357 53 H HA -0.065 4.491 4.556 0.000 0.000 0.301 53 H C 2.180 177.367 175.328 -0.234 0.000 1.082 53 H CA 1.788 57.740 56.048 -0.160 0.000 1.342 53 H CB 0.066 29.727 29.762 -0.169 0.000 1.389 53 H HN -0.086 nan 8.280 nan 0.000 0.511 54 R N 0.398 120.732 120.500 -0.278 0.000 2.081 54 R HA -0.060 4.280 4.340 0.000 0.000 0.235 54 R C 2.318 178.486 176.300 -0.220 0.000 1.131 54 R CA 1.761 57.608 56.100 -0.421 0.000 0.960 54 R CB -0.727 29.161 30.300 -0.686 0.000 0.856 54 R HN 0.475 nan 8.270 nan 0.000 0.436 55 I N 0.203 120.711 120.570 -0.103 0.000 2.127 55 I HA -0.290 3.880 4.170 0.000 0.000 0.241 55 I C 1.992 178.083 176.117 -0.044 0.000 1.075 55 I CA 1.988 63.300 61.300 0.020 0.000 1.334 55 I CB -0.438 37.607 38.000 0.075 0.000 1.040 55 I HN 0.297 nan 8.210 nan 0.000 0.405 56 D N 0.839 121.159 120.400 -0.134 0.000 2.106 56 D HA -0.229 4.411 4.640 0.000 0.000 0.191 56 D C 2.290 178.429 176.300 -0.270 0.000 0.997 56 D CA 1.265 55.158 54.000 -0.180 0.000 0.834 56 D CB -0.070 40.600 40.800 -0.218 0.000 0.956 56 D HN 0.220 nan 8.370 nan 0.000 0.448 57 L N -0.654 120.282 121.223 -0.479 0.000 2.042 57 L HA -0.210 4.130 4.340 0.000 0.000 0.210 57 L C 1.184 177.695 176.870 -0.599 0.000 1.076 57 L CA 1.464 55.893 54.840 -0.685 0.000 0.749 57 L CB -0.222 41.218 42.059 -1.030 0.000 0.893 57 L HN 0.308 nan 8.230 nan 0.000 0.432 58 Y N -0.301 119.901 120.300 -0.162 0.000 2.524 58 Y HA 0.146 4.696 4.550 0.000 0.000 0.266 58 Y C 0.648 176.508 175.900 -0.066 0.000 1.180 58 Y CA -1.063 56.977 58.100 -0.101 0.000 1.244 58 Y CB 0.034 38.440 38.460 -0.089 0.000 1.125 58 Y HN 0.291 nan 8.280 nan 0.000 0.524 62 K N 1.733 122.205 120.400 0.120 0.000 2.113 62 K HA -0.222 4.098 4.320 0.000 0.000 0.208 62 K C 1.538 178.233 176.600 0.160 0.000 1.047 62 K CA 1.859 58.303 56.287 0.262 0.000 0.928 62 K CB 0.226 32.841 32.500 0.192 0.000 0.716 62 K HN 0.728 nan 8.250 nan 0.000 0.446 63 E N 1.094 121.323 120.200 0.048 0.000 2.267 63 E HA -0.216 4.134 4.350 0.000 0.000 0.197 63 E C 0.689 177.271 176.600 -0.031 0.000 0.998 63 E CA 1.325 57.737 56.400 0.019 0.000 0.830 63 E CB -0.255 29.448 29.700 0.005 0.000 0.751 63 E HN 0.230 nan 8.360 nan 0.000 0.491 64 D N 0.278 120.585 120.400 -0.155 0.000 2.312 64 D HA 0.013 4.653 4.640 0.000 0.000 0.211 64 D C -0.144 176.010 176.300 -0.243 0.000 0.964 64 D CA 0.403 54.251 54.000 -0.255 0.000 0.877 64 D CB -0.331 40.217 40.800 -0.419 0.000 0.924 64 D HN 0.195 nan 8.370 nan 0.000 0.515 65 F N 0.244 120.230 119.950 0.059 0.000 2.424 65 F HA 0.102 4.629 4.527 0.000 0.000 0.356 65 F C 1.605 177.447 175.800 0.071 0.000 1.110 65 F CA -0.747 57.298 58.000 0.076 0.000 1.161 65 F CB 1.421 40.473 39.000 0.086 0.000 1.115 65 F HN -0.320 nan 8.300 nan 0.000 0.507 66 V N 2.808 122.874 119.914 0.254 0.000 2.453 66 V HA 0.094 4.214 4.120 0.000 0.000 0.247 66 V C 1.288 177.511 176.094 0.215 0.000 1.048 66 V CA 1.474 63.896 62.300 0.203 0.000 1.049 66 V CB -0.830 31.107 31.823 0.189 0.000 0.672 66 V HN 1.003 nan 8.190 nan 0.000 0.457 67 G N -1.330 107.617 108.800 0.245 0.000 2.320 67 G HA2 0.477 4.437 3.960 0.000 0.000 0.296 67 G HA3 0.477 4.437 3.960 0.000 0.000 0.296 67 G C -1.875 173.146 174.900 0.203 0.000 1.306 67 G CA -0.757 44.453 45.100 0.185 0.000 0.836 67 G HN 0.015 nan 8.290 nan 0.000 0.517 68 I N 0.611 121.291 120.570 0.183 0.000 2.465 68 I HA 0.661 4.831 4.170 0.000 0.000 0.291 68 I C 0.718 176.881 176.117 0.076 0.000 1.014 68 I CA -0.591 60.816 61.300 0.178 0.000 1.093 68 I CB 2.204 40.364 38.000 0.266 0.000 1.267 68 I HN 0.803 nan 8.210 nan 0.000 0.431 72 T N 2.342 116.925 114.554 0.048 0.000 2.900 72 T HA 0.842 5.192 4.350 0.000 0.000 0.303 72 T C -2.742 171.989 174.700 0.052 0.000 1.142 72 T CA -1.519 60.619 62.100 0.063 0.000 1.007 72 T CB 2.642 71.612 68.868 0.171 0.000 1.156 72 T HN 0.416 nan 8.240 nan 0.000 0.490 73 P HA 0.608 nan 4.420 nan 0.000 0.277 73 P C 0.353 177.687 177.300 0.057 0.000 1.271 73 P CA 0.438 63.552 63.100 0.022 0.000 0.795 73 P CB 0.371 32.058 31.700 -0.022 0.000 1.101 74 G N -0.586 108.234 108.800 0.033 0.000 2.603 74 G HA2 -0.091 3.869 3.960 0.000 0.000 0.686 74 G HA3 -0.091 3.869 3.960 0.000 0.000 0.686 74 G C -0.871 174.043 174.900 0.024 0.000 1.286 74 G CA -0.690 44.422 45.100 0.020 0.000 0.871 74 G HN 0.492 nan 8.290 nan 0.000 0.568 75 S N -0.330 115.368 115.700 -0.003 0.000 2.430 75 S HA 0.474 4.944 4.470 0.000 0.000 0.282 75 S C 0.492 175.100 174.600 0.013 0.000 1.186 75 S CA -0.346 57.857 58.200 0.005 0.000 1.060 75 S CB 1.111 64.305 63.200 -0.010 0.000 0.966 75 S HN 0.999 nan 8.310 nan 0.000 0.501 76 V N 3.908 123.835 119.914 0.022 0.000 2.398 76 V HA 0.276 4.396 4.120 0.000 0.000 0.286 76 V C 0.079 176.169 176.094 -0.007 0.000 1.026 76 V CA -0.846 61.465 62.300 0.019 0.000 0.868 76 V CB 1.747 33.589 31.823 0.032 0.000 0.982 76 V HN 0.723 nan 8.190 nan 0.000 0.443 77 D N 4.348 124.741 120.400 -0.013 0.000 2.428 77 D HA 0.308 4.948 4.640 0.000 0.000 0.221 77 D C 1.004 177.287 176.300 -0.027 0.000 1.123 77 D CA -0.167 53.817 54.000 -0.025 0.000 0.869 77 D CB 1.076 41.863 40.800 -0.022 0.000 1.032 77 D HN 0.448 nan 8.370 nan 0.000 0.506 78 I N 2.305 122.836 120.570 -0.065 0.000 2.163 78 I HA -0.212 3.958 4.170 0.000 0.000 0.243 78 I C 2.342 178.437 176.117 -0.037 0.000 1.085 78 I CA 0.688 61.943 61.300 -0.076 0.000 1.347 78 I CB 0.018 37.910 38.000 -0.181 0.000 1.044 78 I HN 0.438 nan 8.210 nan 0.000 0.408 79 E N 1.477 121.653 120.200 -0.040 0.000 2.038 79 E HA -0.238 4.112 4.350 0.000 0.000 0.195 79 E C 2.094 178.704 176.600 0.016 0.000 1.000 79 E CA 1.528 57.920 56.400 -0.013 0.000 0.803 79 E CB -0.066 29.623 29.700 -0.018 0.000 0.750 79 E HN 0.395 nan 8.360 nan 0.000 0.448 80 K N -0.786 119.620 120.400 0.009 0.000 2.365 80 K HA -0.027 4.293 4.320 0.000 0.000 0.199 80 K C 0.900 177.525 176.600 0.041 0.000 1.045 80 K CA 0.647 56.944 56.287 0.016 0.000 0.962 80 K CB -0.026 32.471 32.500 -0.004 0.000 0.759 80 K HN 0.308 nan 8.250 nan 0.000 0.469 81 G N 3.039 111.878 108.800 0.065 0.000 2.323 81 G HA2 -0.276 3.684 3.960 0.000 0.000 0.292 81 G HA3 -0.276 3.684 3.960 0.000 0.000 0.292 81 G C 0.156 175.103 174.900 0.078 0.000 1.040 81 G CA 0.922 46.103 45.100 0.135 0.000 0.942 81 G HN 0.433 nan 8.290 nan 0.000 0.506 82 T N -3.429 111.133 114.554 0.014 0.000 2.950 82 T HA 0.812 5.162 4.350 0.000 0.000 0.288 82 T C -0.293 174.376 174.700 -0.052 0.000 1.035 82 T CA -0.518 61.551 62.100 -0.053 0.000 1.028 82 T CB 3.170 71.993 68.868 -0.074 0.000 1.109 82 T HN 0.906 nan 8.240 nan 0.000 0.514 83 V N 1.015 120.849 119.914 -0.133 0.000 2.841 83 V HA 0.880 5.000 4.120 0.000 0.000 0.310 83 V C -0.682 175.331 176.094 -0.136 0.000 1.090 83 V CA -0.782 61.469 62.300 -0.081 0.000 0.930 83 V CB 1.718 33.549 31.823 0.014 0.000 1.014 83 V HN 0.986 nan 8.190 nan 0.000 0.425 84 V N 2.295 122.179 119.914 -0.049 0.000 3.178 84 V HA 0.825 4.945 4.120 0.000 0.000 0.302 84 V C 0.510 176.548 176.094 -0.092 0.000 1.262 84 V CA 0.475 62.736 62.300 -0.065 0.000 1.030 84 V CB 2.072 33.852 31.823 -0.072 0.000 1.074 84 V HN 1.772 nan 8.190 nan 0.000 0.438 85 G N 3.892 112.569 108.800 -0.206 0.000 2.246 85 G HA2 0.046 4.006 3.960 0.000 0.000 0.273 85 G HA3 0.046 4.006 3.960 0.000 0.000 0.273 85 G C 0.260 174.746 174.900 -0.690 0.000 1.055 85 G CA 0.328 45.030 45.100 -0.664 0.000 0.851 85 G HN 2.046 nan 8.290 nan 0.000 0.500 86 A N 0.031 122.663 122.820 -0.314 0.000 2.880 86 A HA 0.708 5.028 4.320 0.000 0.000 0.328 86 A C 0.907 178.393 177.584 -0.163 0.000 1.440 86 A CA -0.347 51.592 52.037 -0.164 0.000 1.068 86 A CB 0.046 19.066 19.000 0.035 0.000 1.163 86 A HN 0.461 nan 8.150 nan 0.000 0.510 87 Y N 1.431 121.757 120.300 0.043 0.000 2.333 87 Y HA -0.220 4.330 4.550 0.000 0.000 0.290 87 Y C 2.342 178.235 175.900 -0.012 0.000 1.144 87 Y CA 1.561 59.677 58.100 0.027 0.000 1.228 87 Y CB -0.294 38.181 38.460 0.025 0.000 0.985 87 Y HN 0.792 nan 8.280 nan 0.000 0.542 88 N N -0.259 118.490 118.700 0.083 0.000 2.520 88 N HA -0.111 4.629 4.740 0.000 0.000 0.185 88 N C 0.802 176.253 175.510 -0.099 0.000 1.068 88 N CA 1.028 54.077 53.050 -0.002 0.000 0.911 88 N CB -0.106 38.372 38.487 -0.015 0.000 0.961 88 N HN 0.289 nan 8.380 nan 0.000 0.446 89 L N -0.136 120.980 121.223 -0.179 0.000 2.966 89 L HA 0.247 4.587 4.340 0.000 0.000 0.262 89 L C -0.091 176.627 176.870 -0.253 0.000 1.165 89 L CA -0.197 54.410 54.840 -0.390 0.000 0.978 89 L CB -1.092 40.430 42.059 -0.896 0.000 1.337 89 L HN 0.063 nan 8.230 nan 0.000 0.563 90 N N -2.009 116.672 118.700 -0.032 0.000 2.708 90 N HA -0.243 4.497 4.740 0.000 0.000 0.251 90 N C -0.896 174.751 175.510 0.228 0.000 1.123 90 N CA 0.326 53.437 53.050 0.103 0.000 0.739 90 N CB -0.756 37.778 38.487 0.078 0.000 1.113 90 N HN 0.219 nan 8.380 nan 0.000 0.561 91 W N 1.362 122.653 121.300 -0.015 0.000 2.581 91 W HA 0.210 4.870 4.660 0.000 0.000 0.359 91 W C 1.467 177.939 176.519 -0.078 0.000 1.167 91 W CA 0.048 57.361 57.345 -0.055 0.000 1.517 91 W CB -0.685 28.725 29.460 -0.083 0.000 1.519 91 W HN 0.137 nan 8.180 nan 0.000 0.431 92 T N -1.721 112.941 114.554 0.181 0.000 3.040 92 T HA 0.107 4.457 4.350 0.000 0.000 0.266 92 T C 0.668 175.410 174.700 0.070 0.000 1.005 92 T CA 0.161 62.349 62.100 0.147 0.000 0.906 92 T CB 0.269 69.268 68.868 0.219 0.000 1.082 92 T HN 0.137 nan 8.240 nan 0.000 0.531 93 T N -0.137 114.428 114.554 0.018 0.000 2.912 93 T HA 0.672 5.022 4.350 0.000 0.000 0.288 93 T C -0.205 174.419 174.700 -0.127 0.000 1.030 93 T CA -0.742 61.334 62.100 -0.041 0.000 1.020 93 T CB 1.620 70.464 68.868 -0.041 0.000 1.056 93 T HN 0.003 nan 8.240 nan 0.000 0.480 94 V N 3.489 123.330 119.914 -0.123 0.000 2.475 94 V HA 0.090 4.210 4.120 0.000 0.000 0.292 94 V C 0.361 176.300 176.094 -0.259 0.000 1.003 94 V CA 0.049 62.250 62.300 -0.166 0.000 1.120 94 V CB -0.348 31.409 31.823 -0.110 0.000 0.937 94 V HN 0.776 nan 8.190 nan 0.000 0.476 95 Q N 7.972 127.526 119.800 -0.409 0.000 2.296 95 Q HA 0.285 4.625 4.340 0.000 0.000 0.257 95 Q C -2.166 173.623 176.000 -0.351 0.000 0.942 95 Q CA -2.287 53.194 55.803 -0.536 0.000 0.939 95 Q CB 1.411 29.473 28.738 -1.126 0.000 1.198 95 Q HN 0.494 nan 8.270 nan 0.000 0.429 96 P HA 0.042 nan 4.420 nan 0.000 0.220 96 P C 0.703 177.892 177.300 -0.185 0.000 1.806 96 P CA 0.001 62.997 63.100 -0.173 0.000 0.976 96 P CB 0.046 31.667 31.700 -0.133 0.000 1.952 97 V N 1.797 121.586 119.914 -0.208 0.000 2.287 97 V HA -0.268 3.852 4.120 0.000 0.000 0.248 97 V C 2.736 178.619 176.094 -0.352 0.000 1.053 97 V CA 2.216 64.374 62.300 -0.237 0.000 1.027 97 V CB -0.971 30.770 31.823 -0.137 0.000 0.646 97 V HN 0.340 nan 8.190 nan 0.000 0.447 98 K N 0.208 120.484 120.400 -0.207 0.000 2.026 98 K HA -0.254 4.066 4.320 0.000 0.000 0.208 98 K C 2.239 178.734 176.600 -0.174 0.000 1.048 98 K CA 2.006 58.175 56.287 -0.197 0.000 0.929 98 K CB -0.246 32.397 32.500 0.237 0.000 0.713 98 K HN 0.554 nan 8.250 nan 0.000 0.439 99 E N 0.540 120.676 120.200 -0.107 0.000 2.049 99 E HA -0.285 4.065 4.350 0.000 0.000 0.198 99 E C 2.121 178.650 176.600 -0.118 0.000 1.007 99 E CA 1.863 58.209 56.400 -0.090 0.000 0.809 99 E CB 0.003 29.660 29.700 -0.072 0.000 0.749 99 E HN 0.452 nan 8.360 nan 0.000 0.450 100 Q N 0.118 119.829 119.800 -0.148 0.000 2.030 100 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 100 Q C 2.393 178.302 176.000 -0.152 0.000 0.986 100 Q CA 1.867 57.590 55.803 -0.134 0.000 0.843 100 Q CB -0.169 28.490 28.738 -0.131 0.000 0.904 100 Q HN 0.406 nan 8.270 nan 0.000 0.420 101 I N 0.765 121.179 120.570 -0.261 0.000 2.142 101 I HA -0.269 3.901 4.170 0.000 0.000 0.240 101 I C 2.144 178.166 176.117 -0.157 0.000 1.078 101 I CA 1.362 62.502 61.300 -0.266 0.000 1.343 101 I CB -0.345 37.333 38.000 -0.535 0.000 1.046 101 I HN 0.242 nan 8.210 nan 0.000 0.405 102 E N 0.798 120.912 120.200 -0.143 0.000 2.077 102 E HA -0.214 4.136 4.350 0.000 0.000 0.193 102 E C 2.250 178.818 176.600 -0.053 0.000 0.989 102 E CA 1.794 58.155 56.400 -0.065 0.000 0.800 102 E CB -0.238 29.439 29.700 -0.039 0.000 0.746 102 E HN 0.551 nan 8.360 nan 0.000 0.452 103 S N 1.083 116.748 115.700 -0.059 0.000 2.402 103 S HA -0.053 4.417 4.470 0.000 0.000 0.229 103 S C 2.229 176.809 174.600 -0.033 0.000 1.021 103 S CA 0.807 58.982 58.200 -0.041 0.000 0.974 103 S CB -0.106 63.070 63.200 -0.041 0.000 0.800 103 S HN 0.289 nan 8.310 nan 0.000 0.484 104 A N 1.008 123.803 122.820 -0.041 0.000 1.897 104 A HA 0.263 4.583 4.320 0.000 0.000 0.215 104 A C 2.106 179.680 177.584 -0.017 0.000 1.181 104 A CA 1.235 53.257 52.037 -0.026 0.000 0.620 104 A CB -0.388 18.595 19.000 -0.029 0.000 0.821 104 A HN 0.496 nan 8.150 nan 0.000 0.443 105 L N -2.519 118.691 121.223 -0.021 0.000 2.609 105 L HA 0.325 4.665 4.340 0.000 0.000 0.230 105 L C 1.666 178.536 176.870 0.000 0.000 1.064 105 L CA 1.277 56.111 54.840 -0.010 0.000 0.873 105 L CB -0.715 41.332 42.059 -0.019 0.000 1.139 105 L HN 0.678 nan 8.230 nan 0.000 0.490 106 G N 0.896 109.691 108.800 -0.009 0.000 2.147 106 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 106 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 106 G C 0.275 175.174 174.900 -0.002 0.000 1.005 106 G CA 0.453 45.550 45.100 -0.005 0.000 0.713 106 G HN 0.289 nan 8.290 nan 0.000 0.515 107 I N 1.119 121.683 120.570 -0.010 0.000 2.433 107 I HA 0.366 4.536 4.170 0.000 0.000 0.292 107 I C -2.039 174.029 176.117 -0.083 0.000 1.001 107 I CA -2.781 58.511 61.300 -0.014 0.000 1.119 107 I CB 2.215 40.229 38.000 0.022 0.000 1.289 107 I HN -0.165 nan 8.210 nan 0.000 0.438 108 P HA 0.041 nan 4.420 nan 0.000 0.266 108 P C -1.088 175.998 177.300 -0.356 0.000 1.195 108 P CA 0.259 63.020 63.100 -0.564 0.000 0.768 108 P CB 0.333 31.236 31.700 -1.328 0.000 0.838 109 F N 2.076 121.849 119.950 -0.294 0.000 2.551 109 F HA 0.686 5.213 4.527 0.000 0.000 0.316 109 F C -1.145 174.797 175.800 0.237 0.000 1.089 109 F CA -0.659 57.352 58.000 0.020 0.000 0.915 109 F CB 1.700 40.703 39.000 0.006 0.000 1.186 109 F HN 0.457 nan 8.300 nan 0.000 0.456 110 A N 6.413 128.951 122.820 -0.471 0.000 2.498 110 A HA 0.859 5.179 4.320 0.000 0.000 0.298 110 A C -1.763 175.287 177.584 -0.891 0.000 1.075 110 A CA -0.700 51.052 52.037 -0.475 0.000 0.714 110 A CB 1.701 20.619 19.000 -0.137 0.000 1.299 110 A HN 1.156 nan 8.150 nan 0.000 0.407 111 L N -1.244 119.700 121.223 -0.466 0.000 2.341 111 L HA 1.017 5.358 4.340 0.000 0.000 0.254 111 L C -1.268 175.544 176.870 -0.097 0.000 1.040 111 L CA -0.716 53.968 54.840 -0.259 0.000 0.837 111 L CB 2.367 44.409 42.059 -0.029 0.000 1.425 111 L HN 0.687 nan 8.230 nan 0.000 0.414 112 D N -0.003 120.379 120.400 -0.030 0.000 2.738 112 D HA 0.150 4.790 4.640 0.000 0.000 0.308 112 D C -1.607 174.721 176.300 0.046 0.000 1.311 112 D CA -0.496 53.515 54.000 0.019 0.000 0.799 112 D CB 1.891 42.716 40.800 0.042 0.000 1.332 112 D HN 0.783 nan 8.370 nan 0.000 0.441 113 N N 0.608 119.353 118.700 0.075 0.000 2.479 113 N HA -0.053 4.687 4.740 0.000 0.000 0.257 113 N C 0.754 176.293 175.510 0.049 0.000 1.232 113 N CA 0.251 53.342 53.050 0.070 0.000 0.920 113 N CB 1.017 39.556 38.487 0.087 0.000 1.105 113 N HN 0.393 nan 8.380 nan 0.000 0.444 114 D N 3.451 123.877 120.400 0.043 0.000 2.097 114 D HA -0.183 4.458 4.640 0.000 0.000 0.195 114 D C 1.543 177.870 176.300 0.045 0.000 0.989 114 D CA 1.688 55.705 54.000 0.028 0.000 0.827 114 D CB -0.828 39.982 40.800 0.017 0.000 0.966 114 D HN 0.561 nan 8.370 nan 0.000 0.456 115 A N 0.596 123.466 122.820 0.083 0.000 1.969 115 A HA -0.154 4.167 4.320 0.000 0.000 0.218 115 A C 2.027 179.687 177.584 0.127 0.000 1.169 115 A CA 1.313 53.443 52.037 0.155 0.000 0.635 115 A CB -0.574 18.533 19.000 0.178 0.000 0.810 115 A HN 0.122 nan 8.150 nan 0.000 0.445 116 N N 0.264 119.006 118.700 0.071 0.000 2.104 116 N HA -0.129 4.611 4.740 0.000 0.000 0.190 116 N C 1.593 177.087 175.510 -0.026 0.000 1.024 116 N CA 1.571 54.635 53.050 0.024 0.000 0.853 116 N CB -0.630 37.869 38.487 0.020 0.000 1.008 116 N HN 0.239 nan 8.380 nan 0.000 0.424 117 V N 1.180 121.080 119.914 -0.024 0.000 2.427 117 V HA -0.136 3.984 4.120 0.000 0.000 0.248 117 V C 2.265 178.290 176.094 -0.114 0.000 1.051 117 V CA 1.642 63.910 62.300 -0.054 0.000 1.048 117 V CB -0.866 30.934 31.823 -0.038 0.000 0.666 117 V HN 0.317 nan 8.190 nan 0.000 0.456 118 A N -0.119 122.612 122.820 -0.149 0.000 1.933 118 A HA -0.133 4.187 4.320 0.000 0.000 0.218 118 A C 2.413 179.576 177.584 -0.702 0.000 1.175 118 A CA 2.035 53.872 52.037 -0.334 0.000 0.628 118 A CB -0.690 18.176 19.000 -0.223 0.000 0.814 118 A HN 0.570 nan 8.150 nan 0.000 0.444 119 A N -0.055 122.424 122.820 -0.568 0.000 1.877 119 A HA -0.068 4.252 4.320 0.000 0.000 0.216 119 A C 2.161 179.599 177.584 -0.244 0.000 1.186 119 A CA 1.513 53.279 52.037 -0.452 0.000 0.620 119 A CB -0.668 18.304 19.000 -0.047 0.000 0.822 119 A HN 0.479 nan 8.150 nan 0.000 0.443 120 L N -0.615 120.519 121.223 -0.148 0.000 2.012 120 L HA -0.185 4.155 4.340 0.000 0.000 0.210 120 L C 2.866 179.735 176.870 -0.002 0.000 1.073 120 L CA 1.252 56.049 54.840 -0.071 0.000 0.748 120 L CB -1.016 41.003 42.059 -0.066 0.000 0.891 120 L HN 0.507 nan 8.230 nan 0.000 0.431 121 G N -0.575 108.199 108.800 -0.044 0.000 2.446 121 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 121 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 121 G C 1.481 176.355 174.900 -0.044 0.000 1.168 121 G CA 0.500 45.603 45.100 0.004 0.000 0.771 121 G HN 0.282 nan 8.290 nan 0.000 0.551 122 E N 0.022 120.115 120.200 -0.178 0.000 2.150 122 E HA -0.083 4.267 4.350 0.000 0.000 0.193 122 E C 2.448 179.030 176.600 -0.030 0.000 0.985 122 E CA 0.486 56.809 56.400 -0.128 0.000 0.814 122 E CB -0.159 29.423 29.700 -0.198 0.000 0.752 122 E HN 0.495 nan 8.360 nan 0.000 0.466 123 R N -0.394 120.101 120.500 -0.010 0.000 2.073 123 R HA -0.136 4.204 4.340 0.000 0.000 0.229 123 R C 2.136 178.516 176.300 0.134 0.000 1.120 123 R CA 1.104 57.230 56.100 0.043 0.000 0.967 123 R CB -0.248 30.065 30.300 0.021 0.000 0.862 123 R HN 0.152 nan 8.270 nan 0.000 0.436 124 W N 1.535 122.791 121.300 -0.072 0.000 2.378 124 W HA -0.086 4.574 4.660 0.000 0.000 0.313 124 W C 1.112 177.603 176.519 -0.047 0.000 1.197 124 W CA 1.302 58.614 57.345 -0.055 0.000 1.304 124 W CB 0.059 29.484 29.460 -0.058 0.000 1.148 124 W HN -0.085 nan 8.180 nan 0.000 0.494 125 K N -1.088 119.283 120.400 -0.049 0.000 2.380 125 K HA 0.315 4.635 4.320 0.000 0.000 0.198 125 K C 1.024 177.555 176.600 -0.116 0.000 1.070 125 K CA 0.807 56.959 56.287 -0.225 0.000 1.040 125 K CB 0.502 32.776 32.500 -0.376 0.000 0.903 125 K HN 0.191 nan 8.250 nan 0.000 0.549 126 G N -0.078 108.688 108.800 -0.058 0.000 3.286 126 G HA2 0.426 4.386 3.960 0.000 0.000 0.166 126 G HA3 0.426 4.386 3.960 0.000 0.000 0.166 126 G C 0.603 175.495 174.900 -0.013 0.000 1.155 126 G CA 0.160 45.236 45.100 -0.040 0.000 0.871 126 G HN 0.003 nan 8.290 nan 0.000 0.637 127 A N -0.491 122.330 122.820 0.002 0.000 2.119 127 A HA 0.250 4.571 4.320 0.000 0.000 0.217 127 A C 2.336 179.930 177.584 0.017 0.000 1.153 127 A CA 1.960 54.004 52.037 0.011 0.000 0.692 127 A CB -0.745 18.270 19.000 0.025 0.000 0.799 127 A HN 0.978 nan 8.150 nan 0.000 0.458 128 G N -0.512 108.302 108.800 0.024 0.000 2.484 128 G HA2 0.014 3.974 3.960 0.000 0.000 0.218 128 G HA3 0.014 3.974 3.960 0.000 0.000 0.218 128 G C 0.504 175.418 174.900 0.023 0.000 1.130 128 G CA 0.635 45.750 45.100 0.026 0.000 0.784 128 G HN 0.598 nan 8.290 nan 0.000 0.543 129 E N -0.346 119.869 120.200 0.025 0.000 2.539 129 E HA -0.288 4.062 4.350 0.000 0.000 0.253 129 E C 0.360 176.983 176.600 0.038 0.000 1.145 129 E CA 0.891 57.307 56.400 0.026 0.000 0.738 129 E CB -2.220 27.488 29.700 0.013 0.000 1.308 129 E HN 0.714 nan 8.360 nan 0.000 0.409 130 N N -0.606 118.126 118.700 0.055 0.000 2.776 130 N HA -0.184 4.556 4.740 0.000 0.000 0.250 130 N C -0.503 175.023 175.510 0.027 0.000 1.112 130 N CA 1.041 54.125 53.050 0.056 0.000 0.733 130 N CB -0.991 37.544 38.487 0.079 0.000 1.097 130 N HN 0.457 nan 8.380 nan 0.000 0.558 131 N N 0.469 119.180 118.700 0.020 0.000 2.518 131 N HA 0.062 4.802 4.740 0.000 0.000 0.266 131 N C -1.715 173.798 175.510 0.005 0.000 1.196 131 N CA -1.224 51.833 53.050 0.011 0.000 0.947 131 N CB 0.825 39.318 38.487 0.010 0.000 1.098 131 N HN 0.033 nan 8.380 nan 0.000 0.450 132 P HA -0.057 nan 4.420 nan 0.000 0.222 132 P C -0.665 176.634 177.300 -0.003 0.000 1.147 132 P CA 1.407 64.505 63.100 -0.004 0.000 0.790 132 P CB 0.311 32.010 31.700 -0.002 0.000 0.780 133 D N -0.359 120.043 120.400 0.003 0.000 2.421 133 D HA 0.300 4.940 4.640 0.000 0.000 0.254 133 D C -1.016 175.290 176.300 0.010 0.000 1.238 133 D CA -0.175 53.828 54.000 0.006 0.000 0.919 133 D CB 2.333 43.139 40.800 0.010 0.000 1.152 133 D HN -0.203 nan 8.370 nan 0.000 0.552 134 V N 3.089 123.010 119.914 0.013 0.000 2.623 134 V HA 0.462 4.582 4.120 0.000 0.000 0.304 134 V C -0.100 176.019 176.094 0.040 0.000 1.054 134 V CA -0.678 61.638 62.300 0.025 0.000 0.882 134 V CB 2.473 34.314 31.823 0.029 0.000 1.002 134 V HN 0.377 nan 8.190 nan 0.000 0.424 135 I N 4.951 125.549 120.570 0.047 0.000 2.378 135 I HA 0.488 4.658 4.170 0.000 0.000 0.291 135 I C -0.984 175.197 176.117 0.106 0.000 0.992 135 I CA -0.451 60.885 61.300 0.061 0.000 1.154 135 I CB 1.703 39.719 38.000 0.027 0.000 1.315 135 I HN 0.592 nan 8.210 nan 0.000 0.448 136 F N 8.029 127.963 119.950 -0.026 0.000 2.458 136 F HA 0.703 5.230 4.527 0.000 0.000 0.336 136 F C -0.937 174.850 175.800 -0.022 0.000 1.114 136 F CA -0.588 57.397 58.000 -0.025 0.000 0.987 136 F CB 0.962 39.950 39.000 -0.021 0.000 1.130 136 F HN 0.211 nan 8.300 nan 0.000 0.458 137 I N 4.847 124.938 120.570 -0.798 0.000 2.465 137 I HA 0.275 4.445 4.170 0.000 0.000 0.291 137 I C -0.541 175.009 176.117 -0.945 0.000 1.014 137 I CA -0.691 60.221 61.300 -0.647 0.000 1.093 137 I CB 2.290 40.104 38.000 -0.311 0.000 1.267 137 I HN 0.601 nan 8.210 nan 0.000 0.431 138 T N 7.503 121.659 114.554 -0.663 0.000 2.770 138 T HA 0.634 4.984 4.350 0.000 0.000 0.283 138 T C -0.812 173.778 174.700 -0.183 0.000 0.988 138 T CA -0.457 61.407 62.100 -0.393 0.000 0.957 138 T CB 0.368 69.178 68.868 -0.097 0.000 0.930 138 T HN 0.358 nan 8.240 nan 0.000 0.443 139 L N 5.351 126.489 121.223 -0.142 0.000 2.276 139 L HA 0.761 5.101 4.340 0.000 0.000 0.286 139 L C 0.851 177.690 176.870 -0.052 0.000 1.024 139 L CA -0.604 54.184 54.840 -0.088 0.000 0.826 139 L CB 1.155 43.164 42.059 -0.084 0.000 1.211 139 L HN 0.912 nan 8.230 nan 0.000 0.422 140 G N 0.685 109.466 108.800 -0.032 0.000 3.008 140 G HA2 0.188 4.148 3.960 0.000 0.000 0.148 140 G HA3 0.188 4.148 3.960 0.000 0.000 0.148 140 G C 0.653 175.548 174.900 -0.007 0.000 1.184 140 G CA 0.530 45.622 45.100 -0.014 0.000 1.087 140 G HN 0.395 nan 8.290 nan 0.000 0.602 141 T N -0.497 114.056 114.554 -0.001 0.000 2.746 141 T HA 0.279 4.629 4.350 0.000 0.000 0.267 141 T C 1.344 176.044 174.700 0.001 0.000 1.039 141 T CA 1.581 63.682 62.100 0.002 0.000 1.142 141 T CB -0.449 68.421 68.868 0.004 0.000 0.866 141 T HN 0.987 nan 8.240 nan 0.000 0.444 142 G N 0.073 108.874 108.800 0.001 0.000 3.016 142 G HA2 0.586 4.546 3.960 0.000 0.000 0.270 142 G HA3 0.586 4.546 3.960 0.000 0.000 0.270 142 G C -1.529 173.355 174.900 -0.028 0.000 1.352 142 G CA -0.736 44.361 45.100 -0.004 0.000 1.060 142 G HN 0.235 nan 8.290 nan 0.000 0.538 143 V N 0.124 120.005 119.914 -0.056 0.000 2.417 143 V HA 0.780 4.900 4.120 0.000 0.000 0.291 143 V C 0.668 176.729 176.094 -0.055 0.000 1.024 143 V CA 0.164 62.416 62.300 -0.080 0.000 0.861 143 V CB 1.001 32.752 31.823 -0.119 0.000 0.985 143 V HN 1.107 nan 8.190 nan 0.000 0.436 144 G N 2.349 111.124 108.800 -0.041 0.000 2.798 144 G HA2 0.895 4.855 3.960 0.000 0.000 0.286 144 G HA3 0.895 4.855 3.960 0.000 0.000 0.286 144 G C -0.551 174.332 174.900 -0.028 0.000 1.389 144 G CA -0.307 44.794 45.100 0.003 0.000 0.894 144 G HN 1.114 nan 8.290 nan 0.000 0.488 145 G N -2.289 106.532 108.800 0.035 0.000 2.608 145 G HA2 0.727 4.687 3.960 0.000 0.000 0.291 145 G HA3 0.727 4.687 3.960 0.000 0.000 0.291 145 G C -0.987 173.995 174.900 0.137 0.000 1.425 145 G CA 0.144 45.277 45.100 0.056 0.000 0.787 145 G HN 1.428 nan 8.290 nan 0.000 0.484 146 G N -0.679 108.236 108.800 0.192 0.000 2.701 146 G HA2 0.596 4.556 3.960 0.000 0.000 0.300 146 G HA3 0.596 4.556 3.960 0.000 0.000 0.300 146 G C -1.048 173.899 174.900 0.078 0.000 1.410 146 G CA -0.567 44.605 45.100 0.119 0.000 1.014 146 G HN 0.629 nan 8.290 nan 0.000 0.509 147 I N 2.205 122.778 120.570 0.004 0.000 2.382 147 I HA 0.298 4.468 4.170 0.000 0.000 0.286 147 I C -0.393 175.699 176.117 -0.041 0.000 1.002 147 I CA -0.981 60.315 61.300 -0.006 0.000 1.135 147 I CB 1.988 39.982 38.000 -0.011 0.000 1.288 147 I HN 0.023 nan 8.210 nan 0.000 0.448 148 V N 5.776 125.677 119.914 -0.021 0.000 2.394 148 V HA 0.756 4.876 4.120 0.000 0.000 0.282 148 V C 0.226 176.309 176.094 -0.019 0.000 1.031 148 V CA -0.305 61.974 62.300 -0.034 0.000 0.881 148 V CB 1.379 33.184 31.823 -0.029 0.000 0.982 148 V HN 0.851 nan 8.190 nan 0.000 0.451 149 A N 4.074 126.880 122.820 -0.023 0.000 2.427 149 A HA 0.802 5.122 4.320 0.000 0.000 0.298 149 A C 0.426 178.004 177.584 -0.010 0.000 1.036 149 A CA -0.148 51.883 52.037 -0.010 0.000 0.701 149 A CB 1.499 20.497 19.000 -0.004 0.000 1.250 149 A HN 2.272 nan 8.150 nan 0.000 0.412 150 A N 0.971 123.788 122.820 -0.004 0.000 2.783 150 A HA 0.265 4.585 4.320 0.000 0.000 0.292 150 A C 2.076 179.653 177.584 -0.012 0.000 1.495 150 A CA 2.038 54.072 52.037 -0.005 0.000 0.787 150 A CB -1.725 17.274 19.000 -0.002 0.000 1.017 150 A HN 3.169 nan 8.150 nan 0.000 0.516 151 G N -2.031 106.759 108.800 -0.016 0.000 2.184 151 G HA2 -0.256 3.704 3.960 0.000 0.000 0.264 151 G HA3 -0.256 3.704 3.960 0.000 0.000 0.264 151 G C -0.021 174.857 174.900 -0.036 0.000 0.975 151 G CA 1.195 46.279 45.100 -0.026 0.000 0.642 151 G HN 1.656 nan 8.290 nan 0.000 0.536 152 K N -0.106 120.274 120.400 -0.034 0.000 2.316 152 K HA 0.707 5.027 4.320 0.000 0.000 0.251 152 K C -0.496 176.067 176.600 -0.062 0.000 0.934 152 K CA -1.376 54.886 56.287 -0.041 0.000 0.802 152 K CB 2.666 35.152 32.500 -0.024 0.000 1.171 152 K HN 0.298 nan 8.250 nan 0.000 0.426 153 L N 2.606 123.778 121.223 -0.086 0.000 2.455 153 L HA 0.183 4.524 4.340 0.000 0.000 0.272 153 L C -0.641 176.060 176.870 -0.281 0.000 1.174 153 L CA 0.123 54.859 54.840 -0.172 0.000 0.869 153 L CB 0.081 42.034 42.059 -0.177 0.000 1.130 153 L HN 0.525 nan 8.230 nan 0.000 0.474 154 L N 5.941 126.979 121.223 -0.309 0.000 2.325 154 L HA 0.343 4.683 4.340 0.000 0.000 0.279 154 L C 0.092 176.688 176.870 -0.456 0.000 1.054 154 L CA -0.441 54.247 54.840 -0.254 0.000 0.804 154 L CB 1.147 43.143 42.059 -0.106 0.000 1.200 154 L HN 0.785 nan 8.230 nan 0.000 0.436 155 H N 0.605 119.676 119.070 0.001 0.000 3.067 155 H HA 0.311 4.867 4.556 0.000 0.000 0.241 155 H C 0.842 176.174 175.328 0.007 0.000 0.961 155 H CA 0.370 56.420 56.048 0.004 0.000 1.123 155 H CB 0.872 30.632 29.762 -0.003 0.000 1.448 155 H HN 0.808 nan 8.280 nan 0.000 0.457 156 G N 0.386 109.253 108.800 0.112 0.000 2.782 156 G HA2 -0.300 3.660 3.960 0.000 0.000 0.228 156 G HA3 -0.300 3.660 3.960 0.000 0.000 0.228 156 G C 0.828 175.767 174.900 0.065 0.000 1.372 156 G CA -0.069 45.072 45.100 0.068 0.000 0.862 156 G HN 0.341 nan 8.290 nan 0.000 0.547 157 V N -0.096 119.843 119.914 0.041 0.000 2.515 157 V HA 0.276 4.396 4.120 0.000 0.000 0.250 157 V C 2.506 178.616 176.094 0.026 0.000 1.058 157 V CA 3.408 65.725 62.300 0.029 0.000 1.064 157 V CB -0.357 31.478 31.823 0.021 0.000 0.675 157 V HN 2.229 nan 8.190 nan 0.000 0.461 158 A N -1.804 121.035 122.820 0.032 0.000 2.609 158 A HA 0.576 4.896 4.320 0.000 0.000 0.286 158 A C 1.459 179.066 177.584 0.038 0.000 1.138 158 A CA 0.751 52.804 52.037 0.026 0.000 0.960 158 A CB 0.312 19.325 19.000 0.021 0.000 1.208 158 A HN 1.448 nan 8.150 nan 0.000 0.541 159 G N -1.589 107.248 108.800 0.063 0.000 2.143 159 G HA2 -0.307 3.653 3.960 0.000 0.000 0.248 159 G HA3 -0.307 3.653 3.960 0.000 0.000 0.248 159 G C 0.671 175.625 174.900 0.090 0.000 0.991 159 G CA 0.414 45.572 45.100 0.096 0.000 0.689 159 G HN 0.734 nan 8.290 nan 0.000 0.522 160 C N 1.324 120.663 119.300 0.065 0.000 2.673 160 C HA 0.661 5.121 4.460 0.000 0.000 0.274 160 C C 1.987 177.007 174.990 0.050 0.000 1.276 160 C CA -0.233 58.817 59.018 0.054 0.000 1.701 160 C CB -1.353 26.410 27.740 0.038 0.000 1.836 160 C HN 1.060 nan 8.230 nan 0.000 0.596 161 A N 0.482 123.330 122.820 0.048 0.000 2.498 161 A HA 0.443 4.763 4.320 0.000 0.000 0.239 161 A C 1.414 179.008 177.584 0.016 0.000 1.068 161 A CA 1.095 53.144 52.037 0.020 0.000 0.766 161 A CB -0.362 18.633 19.000 -0.008 0.000 1.003 161 A HN 1.449 nan 8.150 nan 0.000 0.497 162 G N 0.723 109.534 108.800 0.018 0.000 2.194 162 G HA2 -0.179 3.781 3.960 0.000 0.000 0.236 162 G HA3 -0.179 3.781 3.960 0.000 0.000 0.236 162 G C 0.245 175.171 174.900 0.044 0.000 0.987 162 G CA 0.286 45.401 45.100 0.026 0.000 0.635 162 G HN 0.740 nan 8.290 nan 0.000 0.520 163 E N 1.543 121.779 120.200 0.059 0.000 2.975 163 E HA 0.182 4.532 4.350 0.000 0.000 0.301 163 E C 2.265 178.916 176.600 0.085 0.000 1.554 163 E CA 0.600 57.058 56.400 0.097 0.000 1.716 163 E CB -0.144 29.625 29.700 0.116 0.000 1.365 163 E HN 0.903 nan 8.360 nan 0.000 0.469 164 V N -2.280 117.653 119.914 0.032 0.000 2.759 164 V HA -0.044 4.076 4.120 0.000 0.000 0.256 164 V C 1.992 178.056 176.094 -0.050 0.000 1.080 164 V CA 1.668 63.966 62.300 -0.003 0.000 1.101 164 V CB -0.736 31.073 31.823 -0.022 0.000 0.698 164 V HN 0.318 nan 8.190 nan 0.000 0.477 165 G N -0.352 108.395 108.800 -0.087 0.000 2.479 165 G HA2 -0.197 3.763 3.960 0.000 0.000 0.220 165 G HA3 -0.197 3.763 3.960 0.000 0.000 0.220 165 G C 1.219 175.845 174.900 -0.457 0.000 1.115 165 G CA 1.013 45.961 45.100 -0.252 0.000 0.757 165 G HN 0.726 nan 8.290 nan 0.000 0.560 166 H N -0.546 118.520 119.070 -0.007 0.000 2.524 166 H HA 0.307 4.863 4.556 0.000 0.000 0.299 166 H C 0.021 175.343 175.328 -0.011 0.000 1.074 166 H CA -0.424 55.620 56.048 -0.006 0.000 1.115 166 H CB 0.374 30.138 29.762 0.004 0.000 1.522 166 H HN 0.032 nan 8.280 nan 0.000 0.543 167 V N 2.319 122.241 119.914 0.013 0.000 2.555 167 V HA -0.031 4.089 4.120 0.000 0.000 0.286 167 V C 0.767 176.849 176.094 -0.020 0.000 1.044 167 V CA 0.077 62.379 62.300 0.003 0.000 1.026 167 V CB 1.310 33.126 31.823 -0.012 0.000 0.981 167 V HN 0.316 nan 8.190 nan 0.000 0.480 168 T N 5.195 119.742 114.554 -0.011 0.000 2.750 168 T HA 0.111 4.461 4.350 0.000 0.000 0.286 168 T C 0.976 175.653 174.700 -0.039 0.000 0.911 168 T CA 0.069 62.154 62.100 -0.026 0.000 1.130 168 T CB 0.650 69.509 68.868 -0.014 0.000 0.873 168 T HN 0.731 nan 8.240 nan 0.000 0.536 169 V N -0.240 119.641 119.914 -0.055 0.000 3.590 169 V HA 0.363 4.483 4.120 0.000 0.000 0.265 169 V C 0.491 176.614 176.094 0.048 0.000 1.239 169 V CA 0.273 62.565 62.300 -0.013 0.000 1.117 169 V CB 0.209 32.040 31.823 0.014 0.000 0.818 169 V HN 0.727 nan 8.190 nan 0.000 0.451 170 D N 0.318 120.702 120.400 -0.028 0.000 2.365 170 D HA 0.314 4.954 4.640 0.000 0.000 0.235 170 D C -2.623 173.645 176.300 -0.054 0.000 1.368 170 D CA -1.002 52.994 54.000 -0.006 0.000 1.001 170 D CB 2.400 43.172 40.800 -0.046 0.000 1.364 170 D HN 0.038 nan 8.370 nan 0.000 0.577 171 P HA 0.023 nan 4.420 nan 0.000 0.228 171 P C 0.383 177.656 177.300 -0.046 0.000 1.151 171 P CA 0.704 63.785 63.100 -0.032 0.000 0.770 171 P CB 0.287 31.976 31.700 -0.017 0.000 0.786 172 N N -1.117 117.543 118.700 -0.066 0.000 2.351 172 N HA 0.134 4.874 4.740 0.000 0.000 0.254 172 N C 0.865 176.273 175.510 -0.170 0.000 1.241 172 N CA 0.055 53.052 53.050 -0.088 0.000 0.883 172 N CB 0.870 39.317 38.487 -0.066 0.000 1.202 172 N HN 0.071 nan 8.380 nan 0.000 0.512 173 G N -0.018 108.654 108.800 -0.214 0.000 2.494 173 G HA2 0.404 4.364 3.960 0.000 0.000 0.270 173 G HA3 0.404 4.364 3.960 0.000 0.000 0.270 173 G C -0.078 174.611 174.900 -0.351 0.000 1.423 173 G CA -0.489 44.359 45.100 -0.419 0.000 1.055 173 G HN 0.071 nan 8.290 nan 0.000 0.536 174 F N -0.135 119.739 119.950 -0.126 0.000 2.490 174 F HA 0.138 4.666 4.527 0.000 0.000 0.336 174 F C 0.889 176.645 175.800 -0.073 0.000 1.178 174 F CA -0.251 57.679 58.000 -0.117 0.000 1.301 174 F CB 0.509 39.420 39.000 -0.149 0.000 1.175 174 F HN 0.153 nan 8.300 nan 0.000 0.593 175 D N 0.815 121.308 120.400 0.155 0.000 2.304 175 D HA 0.168 4.808 4.640 0.000 0.000 0.250 175 D C -0.599 175.749 176.300 0.080 0.000 1.107 175 D CA -0.037 54.013 54.000 0.084 0.000 0.885 175 D CB 1.659 42.496 40.800 0.062 0.000 1.192 175 D HN 0.491 nan 8.370 nan 0.000 0.436 176 C N 1.715 121.059 119.300 0.073 0.000 2.454 176 C HA 0.241 4.701 4.460 0.000 0.000 0.336 176 C C 2.177 177.219 174.990 0.086 0.000 1.189 176 C CA -0.370 58.700 59.018 0.087 0.000 1.877 176 C CB 0.713 28.523 27.740 0.115 0.000 2.348 176 C HN 0.751 nan 8.230 nan 0.000 0.508 177 T N 2.301 116.912 114.554 0.095 0.000 2.751 177 T HA -0.259 4.091 4.350 0.000 0.000 0.268 177 T C 1.678 176.406 174.700 0.047 0.000 1.045 177 T CA 2.444 64.588 62.100 0.074 0.000 1.142 177 T CB -0.634 68.292 68.868 0.097 0.000 0.851 177 T HN 1.001 nan 8.240 nan 0.000 0.474 178 C N 0.899 120.233 119.300 0.057 0.000 2.481 178 C HA 0.542 5.002 4.460 0.000 0.000 0.275 178 C C 2.159 177.139 174.990 -0.017 0.000 1.419 178 C CA -0.206 58.781 59.018 -0.052 0.000 1.773 178 C CB -1.203 26.390 27.740 -0.245 0.000 1.862 178 C HN 0.763 nan 8.230 nan 0.000 0.530 179 G N 0.199 109.011 108.800 0.019 0.000 2.138 179 G HA2 -0.125 3.835 3.960 0.000 0.000 0.193 179 G HA3 -0.125 3.835 3.960 0.000 0.000 0.193 179 G C -0.211 174.700 174.900 0.019 0.000 0.998 179 G CA 0.189 45.297 45.100 0.013 0.000 0.668 179 G HN 0.686 nan 8.290 nan 0.000 0.516 180 K N -0.393 120.029 120.400 0.035 0.000 2.258 180 K HA 0.710 5.030 4.320 0.000 0.000 0.236 180 K C 0.452 177.071 176.600 0.031 0.000 1.008 180 K CA -0.993 55.313 56.287 0.032 0.000 0.869 180 K CB 1.209 33.736 32.500 0.045 0.000 1.171 180 K HN 0.198 nan 8.250 nan 0.000 0.447 181 R N -0.248 120.259 120.500 0.012 0.000 2.404 181 R HA 0.331 4.671 4.340 0.000 0.000 0.291 181 R C 0.334 176.619 176.300 -0.025 0.000 1.025 181 R CA 0.025 56.121 56.100 -0.006 0.000 0.991 181 R CB 1.052 31.335 30.300 -0.028 0.000 1.053 181 R HN 0.886 nan 8.270 nan 0.000 0.479 182 G N 1.450 110.222 108.800 -0.048 0.000 2.198 182 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 182 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 182 G C 0.170 175.008 174.900 -0.103 0.000 1.042 182 G CA -0.212 44.821 45.100 -0.112 0.000 0.791 182 G HN 0.641 nan 8.290 nan 0.000 0.502 183 C N -0.624 118.641 119.300 -0.058 0.000 2.700 183 C HA 0.328 4.788 4.460 0.000 0.000 0.397 183 C C 2.241 177.148 174.990 -0.137 0.000 1.301 183 C CA 0.241 59.213 59.018 -0.076 0.000 2.219 183 C CB 0.618 28.326 27.740 -0.053 0.000 2.699 183 C HN 0.638 nan 8.230 nan 0.000 0.669 184 L N 1.744 122.878 121.223 -0.148 0.000 2.141 184 L HA -0.081 4.259 4.340 0.000 0.000 0.209 184 L C 2.345 179.133 176.870 -0.137 0.000 1.094 184 L CA 1.896 56.653 54.840 -0.138 0.000 0.763 184 L CB -1.043 40.954 42.059 -0.103 0.000 0.908 184 L HN 0.864 nan 8.230 nan 0.000 0.437 185 E N -0.927 119.159 120.200 -0.190 0.000 2.153 185 E HA -0.234 4.116 4.350 0.000 0.000 0.194 185 E C 1.763 178.306 176.600 -0.094 0.000 0.988 185 E CA 1.471 57.771 56.400 -0.166 0.000 0.811 185 E CB -0.133 29.404 29.700 -0.272 0.000 0.746 185 E HN 0.687 nan 8.360 nan 0.000 0.466 186 T N -2.508 112.001 114.554 -0.076 0.000 3.163 186 T HA -0.001 4.349 4.350 0.000 0.000 0.260 186 T C 1.379 176.080 174.700 0.002 0.000 1.156 186 T CA 0.648 62.739 62.100 -0.015 0.000 1.072 186 T CB 0.732 69.645 68.868 0.074 0.000 0.937 186 T HN 0.059 nan 8.240 nan 0.000 0.528 187 V N 0.437 120.332 119.914 -0.032 0.000 3.426 187 V HA 0.300 4.420 4.120 0.000 0.000 0.279 187 V C 1.665 177.786 176.094 0.045 0.000 1.544 187 V CA 0.683 62.980 62.300 -0.004 0.000 1.017 187 V CB 1.023 32.715 31.823 -0.218 0.000 0.821 187 V HN 0.687 nan 8.190 nan 0.000 0.432 188 S N -1.206 114.503 115.700 0.016 0.000 2.817 188 S HA 0.171 4.641 4.470 0.000 0.000 0.262 188 S C 0.786 175.396 174.600 0.016 0.000 1.051 188 S CA 0.400 58.626 58.200 0.043 0.000 1.185 188 S CB 0.273 63.498 63.200 0.043 0.000 1.152 188 S HN 0.523 nan 8.310 nan 0.000 0.653 189 S N 1.384 117.080 115.700 -0.007 0.000 2.600 189 S HA 0.713 5.183 4.470 0.000 0.000 0.265 189 S C 1.665 176.273 174.600 0.014 0.000 1.325 189 S CA -0.143 58.051 58.200 -0.010 0.000 1.002 189 S CB 0.779 63.966 63.200 -0.022 0.000 0.921 189 S HN 0.795 nan 8.310 nan 0.000 0.554 190 A N 1.282 124.109 122.820 0.012 0.000 1.915 190 A HA -0.188 4.133 4.320 0.000 0.000 0.220 190 A C 2.450 180.052 177.584 0.031 0.000 1.198 190 A CA 2.854 54.907 52.037 0.027 0.000 0.647 190 A CB -2.106 16.905 19.000 0.018 0.000 0.825 190 A HN 1.173 nan 8.150 nan 0.000 0.456 191 T N -1.642 112.920 114.554 0.013 0.000 2.904 191 T HA 0.077 4.427 4.350 0.000 0.000 0.267 191 T C 1.818 176.512 174.700 -0.011 0.000 1.059 191 T CA 1.876 63.977 62.100 0.002 0.000 1.137 191 T CB -0.588 68.276 68.868 -0.007 0.000 0.879 191 T HN 0.492 nan 8.240 nan 0.000 0.467 192 G N 0.558 109.351 108.800 -0.011 0.000 2.443 192 G HA2 -0.063 3.897 3.960 0.000 0.000 0.219 192 G HA3 -0.063 3.897 3.960 0.000 0.000 0.219 192 G C 1.648 176.558 174.900 0.017 0.000 1.131 192 G CA 0.869 45.955 45.100 -0.023 0.000 0.775 192 G HN 0.499 nan 8.290 nan 0.000 0.547 193 V N 0.469 120.417 119.914 0.056 0.000 2.515 193 V HA -0.134 3.986 4.120 0.000 0.000 0.250 193 V C 2.930 179.061 176.094 0.060 0.000 1.058 193 V CA 1.218 63.572 62.300 0.090 0.000 1.064 193 V CB -0.067 31.847 31.823 0.151 0.000 0.675 193 V HN 0.251 nan 8.190 nan 0.000 0.461 194 V N -0.048 119.893 119.914 0.044 0.000 2.379 194 V HA -0.194 3.926 4.120 0.000 0.000 0.245 194 V C 2.565 178.674 176.094 0.024 0.000 1.044 194 V CA 2.134 64.458 62.300 0.040 0.000 1.036 194 V CB -0.709 31.133 31.823 0.032 0.000 0.664 194 V HN 0.489 nan 8.190 nan 0.000 0.453 195 R N -0.032 120.451 120.500 -0.029 0.000 2.096 195 R HA -0.129 4.211 4.340 0.000 0.000 0.235 195 R C 2.199 178.479 176.300 -0.034 0.000 1.127 195 R CA 1.538 57.580 56.100 -0.097 0.000 0.968 195 R CB -0.266 29.851 30.300 -0.305 0.000 0.861 195 R HN 0.396 nan 8.270 nan 0.000 0.440 196 V N 1.277 121.206 119.914 0.026 0.000 2.255 196 V HA -0.272 3.848 4.120 0.000 0.000 0.247 196 V C 2.583 178.783 176.094 0.176 0.000 1.051 196 V CA 2.046 64.447 62.300 0.168 0.000 1.018 196 V CB -0.872 31.053 31.823 0.170 0.000 0.641 196 V HN 0.547 nan 8.190 nan 0.000 0.445 197 A N -0.086 122.798 122.820 0.107 0.000 1.883 197 A HA -0.254 4.066 4.320 0.000 0.000 0.217 197 A C 2.343 180.086 177.584 0.264 0.000 1.186 197 A CA 1.968 54.098 52.037 0.155 0.000 0.624 197 A CB -0.580 18.493 19.000 0.121 0.000 0.822 197 A HN 0.510 nan 8.150 nan 0.000 0.444 198 R N -1.265 119.321 120.500 0.143 0.000 2.159 198 R HA -0.118 4.222 4.340 0.000 0.000 0.237 198 R C 1.649 177.912 176.300 -0.061 0.000 1.131 198 R CA 1.435 57.547 56.100 0.019 0.000 0.982 198 R CB -0.386 29.866 30.300 -0.080 0.000 0.868 198 R HN 0.718 nan 8.270 nan 0.000 0.453 199 H N -0.731 118.412 119.070 0.121 0.000 2.595 199 H HA 0.120 4.676 4.556 0.000 0.000 0.265 199 H C 1.822 177.268 175.328 0.196 0.000 0.953 199 H CA 0.354 56.505 56.048 0.172 0.000 1.197 199 H CB 0.547 30.476 29.762 0.278 0.000 1.438 199 H HN 0.131 nan 8.280 nan 0.000 0.531 200 L N 0.175 121.593 121.223 0.325 0.000 2.529 200 L HA -0.021 4.319 4.340 0.000 0.000 0.223 200 L C 2.506 179.645 176.870 0.448 0.000 1.113 200 L CA 0.154 55.186 54.840 0.320 0.000 0.861 200 L CB 0.080 42.266 42.059 0.212 0.000 1.012 200 L HN 0.121 nan 8.230 nan 0.000 0.461 201 S N 0.836 116.758 115.700 0.371 0.000 2.383 201 S HA -0.243 4.228 4.470 0.000 0.000 0.229 201 S C 1.785 176.390 174.600 0.008 0.000 1.030 201 S CA 1.854 60.079 58.200 0.042 0.000 1.002 201 S CB -0.091 63.062 63.200 -0.078 0.000 0.829 201 S HN 0.663 nan 8.310 nan 0.000 0.467 202 E N 0.300 120.533 120.200 0.056 0.000 2.265 202 E HA -0.160 4.190 4.350 0.000 0.000 0.196 202 E C 1.308 177.934 176.600 0.045 0.000 0.996 202 E CA 1.286 57.702 56.400 0.027 0.000 0.832 202 E CB -0.370 29.353 29.700 0.039 0.000 0.756 202 E HN 0.689 nan 8.360 nan 0.000 0.491 203 E N -0.105 120.162 120.200 0.112 0.000 2.463 203 E HA 0.140 4.490 4.350 0.000 0.000 0.193 203 E C -0.783 175.915 176.600 0.163 0.000 1.041 203 E CA -0.234 56.238 56.400 0.120 0.000 0.879 203 E CB 0.198 29.985 29.700 0.145 0.000 0.997 203 E HN 0.179 nan 8.360 nan 0.000 0.478 204 F N 0.114 120.032 119.950 -0.052 0.000 2.499 204 F HA 0.475 5.002 4.527 0.000 0.000 0.333 204 F C 0.254 175.952 175.800 -0.170 0.000 1.138 204 F CA -0.654 57.277 58.000 -0.115 0.000 0.945 204 F CB 1.394 40.344 39.000 -0.083 0.000 1.181 204 F HN -0.146 nan 8.300 nan 0.000 0.435 205 A N 4.193 126.554 122.820 -0.764 0.000 2.390 205 A HA 0.458 4.778 4.320 0.000 0.000 0.232 205 A C 1.020 178.177 177.584 -0.712 0.000 1.233 205 A CA 0.324 52.019 52.037 -0.570 0.000 0.907 205 A CB -0.589 18.215 19.000 -0.327 0.000 0.967 205 A HN 0.826 nan 8.150 nan 0.000 0.512 206 G N 0.594 108.552 108.800 -1.404 0.000 2.616 206 G HA2 0.393 4.353 3.960 0.000 0.000 0.268 206 G HA3 0.393 4.353 3.960 0.000 0.000 0.268 206 G C -0.582 174.147 174.900 -0.286 0.000 1.213 206 G CA 0.020 44.619 45.100 -0.834 0.000 0.926 206 G HN 0.410 nan 8.290 nan 0.000 0.523 207 D N -1.737 118.652 120.400 -0.018 0.000 2.390 207 D HA 0.406 5.046 4.640 0.000 0.000 0.249 207 D C -0.179 176.237 176.300 0.193 0.000 1.144 207 D CA -0.285 53.754 54.000 0.065 0.000 0.880 207 D CB 1.422 42.245 40.800 0.038 0.000 1.182 207 D HN 0.362 nan 8.370 nan 0.000 0.451 208 S N 1.189 116.954 115.700 0.108 0.000 2.584 208 S HA 0.106 4.576 4.470 0.000 0.000 0.282 208 S C 0.422 174.966 174.600 -0.093 0.000 1.138 208 S CA -0.751 57.478 58.200 0.049 0.000 0.987 208 S CB 1.018 64.284 63.200 0.110 0.000 1.137 208 S HN 0.563 nan 8.310 nan 0.000 0.457 209 E N 2.906 123.002 120.200 -0.173 0.000 2.160 209 E HA -0.158 4.192 4.350 0.000 0.000 0.195 209 E C 1.571 177.919 176.600 -0.419 0.000 0.991 209 E CA 1.401 57.653 56.400 -0.248 0.000 0.810 209 E CB -0.018 29.576 29.700 -0.178 0.000 0.742 209 E HN 0.654 nan 8.360 nan 0.000 0.466 210 L N 1.580 122.421 121.223 -0.637 0.000 2.027 210 L HA -0.122 4.218 4.340 0.000 0.000 0.206 210 L C 2.336 179.132 176.870 -0.124 0.000 1.074 210 L CA 1.948 56.502 54.840 -0.477 0.000 0.745 210 L CB -0.532 41.273 42.059 -0.423 0.000 0.898 210 L HN -0.024 nan 8.230 nan 0.000 0.433 211 K N -1.026 119.294 120.400 -0.134 0.000 2.097 211 K HA -0.207 4.113 4.320 0.000 0.000 0.206 211 K C 2.009 178.489 176.600 -0.200 0.000 1.049 211 K CA 1.594 57.677 56.287 -0.341 0.000 0.933 211 K CB -0.093 31.997 32.500 -0.683 0.000 0.717 211 K HN 0.524 nan 8.250 nan 0.000 0.442 212 Q N 0.126 119.835 119.800 -0.152 0.000 2.014 212 Q HA -0.219 4.121 4.340 0.000 0.000 0.207 212 Q C 2.234 178.189 176.000 -0.075 0.000 0.993 212 Q CA 1.774 57.515 55.803 -0.103 0.000 0.850 212 Q CB -0.376 28.313 28.738 -0.082 0.000 0.916 212 Q HN 0.428 nan 8.270 nan 0.000 0.417 213 A N 1.631 124.409 122.820 -0.069 0.000 1.859 213 A HA -0.245 4.075 4.320 0.000 0.000 0.218 213 A C 2.083 179.656 177.584 -0.019 0.000 1.209 213 A CA 1.823 53.843 52.037 -0.029 0.000 0.639 213 A CB -0.888 18.105 19.000 -0.013 0.000 0.835 213 A HN 0.320 nan 8.150 nan 0.000 0.450 214 I N 0.365 120.927 120.570 -0.012 0.000 2.151 214 I HA -0.244 3.926 4.170 0.000 0.000 0.243 214 I C 1.926 178.029 176.117 -0.024 0.000 1.080 214 I CA 2.017 63.323 61.300 0.010 0.000 1.339 214 I CB -1.685 36.362 38.000 0.078 0.000 1.039 214 I HN 0.324 nan 8.210 nan 0.000 0.409 215 D N 0.799 121.165 120.400 -0.057 0.000 2.144 215 D HA -0.156 4.484 4.640 0.000 0.000 0.200 215 D C 1.763 178.032 176.300 -0.051 0.000 0.978 215 D CA 1.086 55.045 54.000 -0.069 0.000 0.833 215 D CB -0.263 40.479 40.800 -0.096 0.000 0.961 215 D HN 0.301 nan 8.370 nan 0.000 0.470 216 D N -0.703 119.672 120.400 -0.042 0.000 2.219 216 D HA 0.034 4.674 4.640 0.000 0.000 0.205 216 D C 1.506 177.793 176.300 -0.022 0.000 0.970 216 D CA 1.478 55.460 54.000 -0.030 0.000 0.851 216 D CB 0.105 40.891 40.800 -0.024 0.000 0.943 216 D HN 0.344 nan 8.370 nan 0.000 0.488 217 G N 0.042 108.831 108.800 -0.018 0.000 2.151 217 G HA2 -0.190 3.770 3.960 0.000 0.000 0.140 217 G HA3 -0.190 3.770 3.960 0.000 0.000 0.140 217 G C -0.163 174.736 174.900 -0.002 0.000 1.020 217 G CA -0.556 44.537 45.100 -0.013 0.000 0.688 217 G HN 0.280 nan 8.290 nan 0.000 0.500 218 Q N 0.640 120.443 119.800 0.005 0.000 2.293 218 Q HA 0.394 4.734 4.340 0.000 0.000 0.251 218 Q C -0.810 175.205 176.000 0.025 0.000 0.930 218 Q CA -0.322 55.491 55.803 0.017 0.000 0.893 218 Q CB 1.077 29.829 28.738 0.025 0.000 1.215 218 Q HN 0.205 nan 8.270 nan 0.000 0.425 219 D N 2.575 122.992 120.400 0.028 0.000 2.639 219 D HA 0.110 4.750 4.640 0.000 0.000 0.233 219 D C -0.410 175.918 176.300 0.048 0.000 1.161 219 D CA -0.069 53.950 54.000 0.032 0.000 1.003 219 D CB 0.327 41.141 40.800 0.023 0.000 1.034 219 D HN 0.183 nan 8.370 nan 0.000 0.514 220 V N 1.921 121.874 119.914 0.064 0.000 2.617 220 V HA -0.064 4.056 4.120 0.000 0.000 0.304 220 V C 1.232 177.380 176.094 0.090 0.000 1.040 220 V CA -0.189 62.166 62.300 0.092 0.000 1.149 220 V CB 0.496 32.391 31.823 0.120 0.000 0.914 220 V HN 0.478 nan 8.190 nan 0.000 0.487 221 S N 3.856 119.609 115.700 0.089 0.000 2.573 221 S HA 0.057 4.527 4.470 0.000 0.000 0.277 221 S C 1.296 175.971 174.600 0.124 0.000 1.346 221 S CA -0.032 58.219 58.200 0.084 0.000 1.034 221 S CB 0.884 64.121 63.200 0.063 0.000 0.879 221 S HN 0.711 nan 8.310 nan 0.000 0.528 222 S N 1.244 117.023 115.700 0.133 0.000 2.399 222 S HA -0.101 4.369 4.470 0.000 0.000 0.231 222 S C 1.787 176.550 174.600 0.272 0.000 1.022 222 S CA 1.052 59.391 58.200 0.232 0.000 0.983 222 S CB -0.332 62.982 63.200 0.190 0.000 0.803 222 S HN 0.757 nan 8.310 nan 0.000 0.480 223 K N 0.722 121.200 120.400 0.131 0.000 2.148 223 K HA -0.134 4.186 4.320 0.000 0.000 0.204 223 K C 1.115 177.769 176.600 0.091 0.000 1.050 223 K CA 1.447 57.786 56.287 0.087 0.000 0.942 223 K CB -0.122 32.390 32.500 0.020 0.000 0.724 223 K HN 0.235 nan 8.250 nan 0.000 0.446 224 D N -0.026 120.431 120.400 0.095 0.000 2.123 224 D HA -0.114 4.526 4.640 0.000 0.000 0.200 224 D C 1.913 178.333 176.300 0.201 0.000 0.976 224 D CA 0.720 54.762 54.000 0.070 0.000 0.831 224 D CB -0.145 40.736 40.800 0.135 0.000 0.974 224 D HN -0.069 nan 8.370 nan 0.000 0.469 225 V N 0.499 120.564 119.914 0.252 0.000 2.255 225 V HA -0.264 3.856 4.120 0.000 0.000 0.247 225 V C 2.101 178.249 176.094 0.090 0.000 1.051 225 V CA 1.495 63.915 62.300 0.201 0.000 1.018 225 V CB -0.666 31.217 31.823 0.099 0.000 0.641 225 V HN 0.128 nan 8.190 nan 0.000 0.445 226 F N 0.139 120.112 119.950 0.039 0.000 2.216 226 F HA -0.133 4.394 4.527 0.000 0.000 0.300 226 F C 2.501 178.180 175.800 -0.202 0.000 1.085 226 F CA 1.768 59.749 58.000 -0.031 0.000 1.326 226 F CB -0.244 38.767 39.000 0.019 0.000 1.027 226 F HN 0.168 nan 8.300 nan 0.000 0.497 227 E N -0.355 119.828 120.200 -0.028 0.000 2.077 227 E HA -0.216 4.134 4.350 0.000 0.000 0.193 227 E C 2.123 178.561 176.600 -0.270 0.000 0.989 227 E CA 1.372 57.644 56.400 -0.214 0.000 0.800 227 E CB -0.280 29.237 29.700 -0.304 0.000 0.746 227 E HN 0.382 nan 8.360 nan 0.000 0.452 228 F N 0.453 120.348 119.950 -0.091 0.000 2.186 228 F HA -0.162 4.365 4.527 0.000 0.000 0.299 228 F C 2.362 178.086 175.800 -0.127 0.000 1.090 228 F CA 0.725 58.676 58.000 -0.081 0.000 1.307 228 F CB -0.177 38.799 39.000 -0.040 0.000 1.019 228 F HN 0.066 nan 8.300 nan 0.000 0.489 229 A N 0.124 122.925 122.820 -0.031 0.000 1.858 229 A HA -0.194 4.126 4.320 0.000 0.000 0.216 229 A C 2.115 179.532 177.584 -0.277 0.000 1.190 229 A CA 1.678 53.647 52.037 -0.113 0.000 0.617 229 A CB -0.763 18.172 19.000 -0.108 0.000 0.827 229 A HN 0.362 nan 8.150 nan 0.000 0.443 230 E N -0.083 119.703 120.200 -0.688 0.000 2.130 230 E HA -0.203 4.147 4.350 0.000 0.000 0.196 230 E C 1.660 178.141 176.600 -0.198 0.000 0.998 230 E CA 1.259 57.285 56.400 -0.623 0.000 0.806 230 E CB -0.160 29.193 29.700 -0.579 0.000 0.738 230 E HN 0.493 nan 8.360 nan 0.000 0.459 231 K N -0.815 119.504 120.400 -0.136 0.000 2.432 231 K HA -0.010 4.310 4.320 0.000 0.000 0.196 231 K C 1.208 177.821 176.600 0.021 0.000 1.038 231 K CA 0.802 57.064 56.287 -0.041 0.000 0.986 231 K CB 0.710 33.192 32.500 -0.030 0.000 0.782 231 K HN 0.286 nan 8.250 nan 0.000 0.485 232 G N 2.670 111.488 108.800 0.031 0.000 2.148 232 G HA2 -0.215 3.745 3.960 0.000 0.000 0.203 232 G HA3 -0.215 3.745 3.960 0.000 0.000 0.203 232 G C -0.413 174.538 174.900 0.085 0.000 0.993 232 G CA -0.023 45.114 45.100 0.063 0.000 0.661 232 G HN 0.397 nan 8.290 nan 0.000 0.518 233 D N -0.668 119.795 120.400 0.105 0.000 2.417 233 D HA 0.299 4.940 4.640 0.000 0.000 0.250 233 D C 1.394 177.743 176.300 0.082 0.000 1.166 233 D CA 0.072 54.138 54.000 0.110 0.000 0.881 233 D CB 0.287 41.155 40.800 0.113 0.000 1.164 233 D HN 0.392 nan 8.370 nan 0.000 0.467 234 H N 3.352 122.397 119.070 -0.041 0.000 2.321 234 H HA -0.171 4.385 4.556 0.000 0.000 0.300 234 H C 1.526 176.649 175.328 -0.343 0.000 1.087 234 H CA 1.012 56.993 56.048 -0.112 0.000 1.319 234 H CB 0.059 29.832 29.762 0.018 0.000 1.379 234 H HN 0.602 nan 8.280 nan 0.000 0.501 235 F N 1.267 120.768 119.950 -0.749 0.000 2.134 235 F HA -0.115 4.412 4.527 0.000 0.000 0.299 235 F C 2.458 178.053 175.800 -0.341 0.000 1.097 235 F CA 1.338 58.812 58.000 -0.875 0.000 1.264 235 F CB -0.746 37.609 39.000 -1.075 0.000 1.001 235 F HN 0.238 nan 8.300 nan 0.000 0.479 236 A N 0.743 123.377 122.820 -0.309 0.000 1.969 236 A HA 0.011 4.331 4.320 0.000 0.000 0.218 236 A C 1.490 178.916 177.584 -0.263 0.000 1.169 236 A CA 0.680 52.538 52.037 -0.298 0.000 0.635 236 A CB -1.036 17.929 19.000 -0.057 0.000 0.810 236 A HN 0.357 nan 8.150 nan 0.000 0.445 240 V N 1.705 121.451 119.914 -0.280 0.000 2.332 240 V HA -0.220 3.900 4.120 0.000 0.000 0.248 240 V C 2.311 178.374 176.094 -0.052 0.000 1.055 240 V CA 3.221 65.339 62.300 -0.303 0.000 1.038 240 V CB -0.697 30.900 31.823 -0.377 0.000 0.651 240 V HN 0.854 nan 8.190 nan 0.000 0.450 241 D N -0.171 120.213 120.400 -0.026 0.000 2.097 241 D HA -0.218 4.422 4.640 0.000 0.000 0.195 241 D C 2.272 178.573 176.300 0.002 0.000 0.989 241 D CA 1.391 55.429 54.000 0.063 0.000 0.827 241 D CB -0.154 40.683 40.800 0.061 0.000 0.966 241 D HN 0.151 nan 8.370 nan 0.000 0.456 242 R N 0.162 120.630 120.500 -0.054 0.000 2.096 242 R HA -0.103 4.237 4.340 0.000 0.000 0.240 242 R C 2.249 178.584 176.300 0.057 0.000 1.139 242 R CA 1.477 57.528 56.100 -0.081 0.000 0.952 242 R CB -0.958 29.331 30.300 -0.019 0.000 0.854 242 R HN 0.188 nan 8.270 nan 0.000 0.436 243 V N -0.543 119.459 119.914 0.147 0.000 2.295 243 V HA -0.325 3.795 4.120 0.000 0.000 0.246 243 V C 2.562 178.792 176.094 0.228 0.000 1.049 243 V CA 2.009 64.463 62.300 0.257 0.000 1.024 243 V CB -0.668 31.301 31.823 0.243 0.000 0.648 243 V HN 0.470 nan 8.190 nan 0.000 0.447 244 C N -0.545 118.865 119.300 0.184 0.000 2.425 244 C HA -0.138 4.322 4.460 0.000 0.000 0.277 244 C C 2.551 177.563 174.990 0.037 0.000 1.280 244 C CA 0.870 60.003 59.018 0.191 0.000 1.744 244 C CB -1.288 26.621 27.740 0.281 0.000 1.989 244 C HN 0.658 nan 8.230 nan 0.000 0.491 245 F N 0.757 120.390 119.950 -0.529 0.000 2.065 245 F HA -0.251 4.277 4.527 0.000 0.000 0.298 245 F C 2.215 177.824 175.800 -0.318 0.000 1.112 245 F CA 1.966 59.425 58.000 -0.902 0.000 1.212 245 F CB -0.572 37.851 39.000 -0.962 0.000 0.975 245 F HN 0.251 nan 8.300 nan 0.000 0.476 246 Y N 0.285 120.601 120.300 0.026 0.000 2.200 246 Y HA -0.146 4.404 4.550 0.000 0.000 0.290 246 Y C 2.348 178.197 175.900 -0.083 0.000 1.137 246 Y CA 1.441 59.514 58.100 -0.045 0.000 1.163 246 Y CB -0.964 37.537 38.460 0.070 0.000 0.988 246 Y HN 0.068 nan 8.280 nan 0.000 0.518 247 L N -1.007 120.303 121.223 0.145 0.000 2.017 247 L HA -0.185 4.155 4.340 0.000 0.000 0.208 247 L C 2.706 179.634 176.870 0.096 0.000 1.073 247 L CA 1.434 56.330 54.840 0.094 0.000 0.745 247 L CB -1.207 40.914 42.059 0.104 0.000 0.894 247 L HN 0.316 nan 8.230 nan 0.000 0.432 248 G N 0.178 109.059 108.800 0.134 0.000 2.440 248 G HA2 -0.303 3.657 3.960 0.000 0.000 0.218 248 G HA3 -0.303 3.657 3.960 0.000 0.000 0.218 248 G C 1.566 176.603 174.900 0.229 0.000 1.154 248 G CA 1.001 46.269 45.100 0.279 0.000 0.767 248 G HN 0.217 nan 8.290 nan 0.000 0.552 249 L N 1.325 122.483 121.223 -0.108 0.000 2.005 249 L HA 0.208 4.548 4.340 0.000 0.000 0.207 249 L C 3.117 179.853 176.870 -0.223 0.000 1.072 249 L CA 2.243 56.770 54.840 -0.521 0.000 0.744 249 L CB -0.969 40.553 42.059 -0.896 0.000 0.895 249 L HN 0.240 nan 8.230 nan 0.000 0.433 250 A N -0.848 121.908 122.820 -0.106 0.000 1.873 250 A HA -0.287 4.033 4.320 0.000 0.000 0.218 250 A C 2.361 179.961 177.584 0.026 0.000 1.193 250 A CA 3.072 55.087 52.037 -0.038 0.000 0.629 250 A CB -1.580 17.409 19.000 -0.018 0.000 0.826 250 A HN 0.645 nan 8.150 nan 0.000 0.447 251 T N -2.588 112.023 114.554 0.096 0.000 2.867 251 T HA 0.048 4.398 4.350 0.000 0.000 0.268 251 T C 1.895 176.801 174.700 0.342 0.000 1.057 251 T CA 1.566 63.779 62.100 0.189 0.000 1.136 251 T CB -0.972 67.996 68.868 0.168 0.000 0.874 251 T HN 0.491 nan 8.240 nan 0.000 0.466 252 G N 1.801 110.764 108.800 0.271 0.000 2.459 252 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 252 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 252 G C 1.588 176.472 174.900 -0.028 0.000 1.183 252 G CA 0.933 46.040 45.100 0.011 0.000 0.776 252 G HN 0.655 nan 8.290 nan 0.000 0.552 253 N N -0.118 118.574 118.700 -0.015 0.000 2.331 253 N HA 0.065 4.805 4.740 0.000 0.000 0.180 253 N C 2.199 177.726 175.510 0.028 0.000 1.019 253 N CA 0.137 53.180 53.050 -0.012 0.000 0.881 253 N CB -0.087 38.374 38.487 -0.043 0.000 0.972 253 N HN 0.237 nan 8.380 nan 0.000 0.435 254 L N 0.314 121.569 121.223 0.054 0.000 2.083 254 L HA -0.084 4.256 4.340 0.000 0.000 0.209 254 L C 2.571 179.494 176.870 0.088 0.000 1.083 254 L CA 1.111 55.991 54.840 0.066 0.000 0.752 254 L CB -0.721 41.380 42.059 0.069 0.000 0.899 254 L HN 0.255 nan 8.230 nan 0.000 0.433 255 G N -0.015 108.872 108.800 0.145 0.000 2.421 255 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 255 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 255 G C 1.359 176.252 174.900 -0.013 0.000 1.171 255 G CA 0.713 45.895 45.100 0.137 0.000 0.775 255 G HN 0.334 nan 8.290 nan 0.000 0.543 256 N N 0.332 119.009 118.700 -0.038 0.000 2.381 256 N HA -0.064 4.676 4.740 0.000 0.000 0.182 256 N C 2.099 177.703 175.510 0.158 0.000 1.025 256 N CA 1.509 54.594 53.050 0.059 0.000 0.888 256 N CB -0.232 38.345 38.487 0.150 0.000 0.965 256 N HN 0.293 nan 8.380 nan 0.000 0.438 257 T N 0.018 114.625 114.554 0.090 0.000 3.010 257 T HA 0.241 4.591 4.350 0.000 0.000 0.252 257 T C 1.890 176.632 174.700 0.070 0.000 1.047 257 T CA 0.376 62.524 62.100 0.080 0.000 1.140 257 T CB 0.440 69.340 68.868 0.053 0.000 0.885 257 T HN 0.079 nan 8.240 nan 0.000 0.464 258 L N 0.199 121.459 121.223 0.060 0.000 2.948 258 L HA 0.378 4.718 4.340 0.000 0.000 0.259 258 L C 0.392 177.290 176.870 0.046 0.000 1.136 258 L CA -0.179 54.690 54.840 0.049 0.000 0.959 258 L CB 0.046 42.129 42.059 0.040 0.000 1.370 258 L HN 0.141 nan 8.230 nan 0.000 0.552 259 N N 1.201 119.928 118.700 0.045 0.000 2.699 259 N HA -0.127 4.613 4.740 0.000 0.000 0.256 259 N C -2.283 173.247 175.510 0.034 0.000 0.993 259 N CA 0.186 53.254 53.050 0.030 0.000 0.759 259 N CB -0.440 38.061 38.487 0.023 0.000 0.906 259 N HN 0.202 nan 8.380 nan 0.000 0.541 260 P HA 0.156 nan 4.420 nan 0.000 0.276 260 P C 0.414 177.722 177.300 0.013 0.000 1.261 260 P CA -0.234 62.880 63.100 0.023 0.000 0.800 260 P CB 0.689 32.402 31.700 0.020 0.000 1.066 261 D N -0.090 120.314 120.400 0.006 0.000 2.144 261 D HA -0.090 4.550 4.640 0.000 0.000 0.200 261 D C 0.295 176.582 176.300 -0.020 0.000 0.978 261 D CA 1.126 55.124 54.000 -0.002 0.000 0.833 261 D CB 0.118 40.918 40.800 -0.000 0.000 0.961 261 D HN 0.445 nan 8.370 nan 0.000 0.470 262 S N -1.240 114.447 115.700 -0.023 0.000 2.564 262 S HA 0.593 5.063 4.470 0.000 0.000 0.274 262 S C -1.021 173.548 174.600 -0.050 0.000 1.124 262 S CA -1.057 57.112 58.200 -0.052 0.000 0.869 262 S CB 2.146 65.323 63.200 -0.039 0.000 1.105 262 S HN -0.107 nan 8.310 nan 0.000 0.472 263 V N 2.072 121.921 119.914 -0.108 0.000 2.370 263 V HA 0.549 4.669 4.120 0.000 0.000 0.283 263 V C -0.510 175.534 176.094 -0.083 0.000 1.023 263 V CA -0.667 61.578 62.300 -0.092 0.000 0.857 263 V CB 1.316 33.052 31.823 -0.145 0.000 0.985 263 V HN 0.804 nan 8.190 nan 0.000 0.443 264 V N 6.560 126.463 119.914 -0.018 0.000 2.370 264 V HA 0.477 4.597 4.120 0.000 0.000 0.283 264 V C -0.085 175.964 176.094 -0.075 0.000 1.023 264 V CA -0.357 61.957 62.300 0.025 0.000 0.857 264 V CB 1.646 33.585 31.823 0.192 0.000 0.985 264 V HN 0.691 nan 8.190 nan 0.000 0.443 265 I N 4.658 125.168 120.570 -0.099 0.000 2.321 265 I HA 0.681 4.851 4.170 0.000 0.000 0.291 265 I C 0.836 176.874 176.117 -0.131 0.000 0.998 265 I CA 0.207 61.401 61.300 -0.177 0.000 1.227 265 I CB 1.397 39.318 38.000 -0.132 0.000 1.368 265 I HN 0.731 nan 8.210 nan 0.000 0.466 266 G N 3.206 111.865 108.800 -0.236 0.000 3.176 266 G HA2 0.826 4.786 3.960 0.000 0.000 0.272 266 G HA3 0.826 4.786 3.960 0.000 0.000 0.272 266 G C -0.388 174.467 174.900 -0.075 0.000 1.349 266 G CA -0.558 44.517 45.100 -0.043 0.000 0.953 266 G HN 0.981 nan 8.290 nan 0.000 0.559 267 G N -2.297 106.518 108.800 0.025 0.000 2.712 267 G HA2 0.368 4.328 3.960 0.000 0.000 0.683 267 G HA3 0.368 4.328 3.960 0.000 0.000 0.683 267 G C 1.084 175.972 174.900 -0.020 0.000 1.320 267 G CA 0.287 45.386 45.100 -0.001 0.000 0.847 267 G HN 1.816 nan 8.290 nan 0.000 0.553 268 G N -1.078 107.711 108.800 -0.018 0.000 2.442 268 G HA2 0.067 4.027 3.960 0.000 0.000 0.219 268 G HA3 0.067 4.027 3.960 0.000 0.000 0.219 268 G C 1.932 176.800 174.900 -0.053 0.000 1.141 268 G CA 2.435 47.520 45.100 -0.024 0.000 0.763 268 G HN 1.458 nan 8.290 nan 0.000 0.554 269 V N 1.897 121.769 119.914 -0.070 0.000 2.407 269 V HA -0.211 3.909 4.120 0.000 0.000 0.248 269 V C 3.191 179.161 176.094 -0.207 0.000 1.055 269 V CA 2.228 64.453 62.300 -0.125 0.000 1.049 269 V CB -0.632 31.127 31.823 -0.107 0.000 0.662 269 V HN 0.632 nan 8.190 nan 0.000 0.455 270 S N 1.343 116.952 115.700 -0.152 0.000 2.462 270 S HA -0.178 4.292 4.470 0.000 0.000 0.243 270 S C 1.938 176.466 174.600 -0.121 0.000 1.003 270 S CA 1.319 59.434 58.200 -0.142 0.000 0.970 270 S CB -0.528 62.621 63.200 -0.086 0.000 0.762 270 S HN 0.615 nan 8.310 nan 0.000 0.510 271 A N 1.349 124.108 122.820 -0.101 0.000 2.121 271 A HA 0.403 4.723 4.320 0.000 0.000 0.218 271 A C 2.427 179.961 177.584 -0.084 0.000 1.154 271 A CA 1.232 53.227 52.037 -0.071 0.000 0.679 271 A CB -1.287 17.684 19.000 -0.048 0.000 0.795 271 A HN 0.976 nan 8.150 nan 0.000 0.458 272 A N -0.990 121.736 122.820 -0.157 0.000 2.084 272 A HA 0.284 4.604 4.320 0.000 0.000 0.221 272 A C 2.026 179.588 177.584 -0.037 0.000 1.161 272 A CA 1.803 53.749 52.037 -0.151 0.000 0.653 272 A CB -1.198 17.505 19.000 -0.494 0.000 0.802 272 A HN 2.099 nan 8.150 nan 0.000 0.457 273 G N -1.056 107.715 108.800 -0.049 0.000 2.528 273 G HA2 -0.372 3.588 3.960 0.000 0.000 0.262 273 G HA3 -0.372 3.588 3.960 0.000 0.000 0.262 273 G C 0.596 175.521 174.900 0.042 0.000 1.200 273 G CA 0.852 45.954 45.100 0.003 0.000 0.951 273 G HN 0.606 nan 8.290 nan 0.000 0.566 274 E N -0.254 119.987 120.200 0.068 0.000 2.204 274 E HA 0.035 4.385 4.350 0.000 0.000 0.195 274 E C 2.223 178.890 176.600 0.112 0.000 0.990 274 E CA 2.147 58.587 56.400 0.067 0.000 0.821 274 E CB -0.302 29.432 29.700 0.056 0.000 0.750 274 E HN 0.526 nan 8.360 nan 0.000 0.477 275 F N 0.009 119.987 119.950 0.046 0.000 2.161 275 F HA -0.159 4.368 4.527 0.000 0.000 0.300 275 F C 1.886 177.783 175.800 0.162 0.000 1.089 275 F CA 1.436 59.499 58.000 0.106 0.000 1.282 275 F CB -0.185 38.905 39.000 0.149 0.000 1.010 275 F HN 0.229 nan 8.300 nan 0.000 0.485 276 L N 0.510 121.901 121.223 0.279 0.000 2.007 276 L HA -0.088 4.252 4.340 0.000 0.000 0.205 276 L C 2.606 179.507 176.870 0.052 0.000 1.073 276 L CA 1.740 56.670 54.840 0.150 0.000 0.744 276 L CB -1.025 40.942 42.059 -0.153 0.000 0.898 276 L HN 0.058 nan 8.230 nan 0.000 0.435 277 R N -0.256 120.248 120.500 0.007 0.000 2.094 277 R HA -0.217 4.123 4.340 0.000 0.000 0.239 277 R C 2.424 178.711 176.300 -0.021 0.000 1.137 277 R CA 2.255 58.344 56.100 -0.018 0.000 0.943 277 R CB -0.553 29.730 30.300 -0.029 0.000 0.850 277 R HN 0.738 nan 8.270 nan 0.000 0.433 278 S N 0.037 115.717 115.700 -0.034 0.000 2.382 278 S HA -0.158 4.312 4.470 0.000 0.000 0.228 278 S C 1.986 176.548 174.600 -0.063 0.000 1.027 278 S CA 1.136 59.301 58.200 -0.058 0.000 0.991 278 S CB -0.335 62.817 63.200 -0.080 0.000 0.823 278 S HN 0.402 nan 8.310 nan 0.000 0.469 279 R N 0.482 120.945 120.500 -0.061 0.000 2.092 279 R HA 0.082 4.422 4.340 0.000 0.000 0.231 279 R C 2.352 178.737 176.300 0.141 0.000 1.119 279 R CA 1.251 57.355 56.100 0.005 0.000 0.970 279 R CB -0.673 29.632 30.300 0.009 0.000 0.864 279 R HN 0.337 nan 8.270 nan 0.000 0.440 280 V N 1.143 121.132 119.914 0.125 0.000 2.295 280 V HA -0.266 3.854 4.120 0.000 0.000 0.246 280 V C 2.306 178.485 176.094 0.141 0.000 1.049 280 V CA 2.001 64.394 62.300 0.154 0.000 1.024 280 V CB -0.479 31.393 31.823 0.083 0.000 0.648 280 V HN 0.404 nan 8.190 nan 0.000 0.447 281 E N 0.531 120.759 120.200 0.047 0.000 2.049 281 E HA -0.346 4.004 4.350 0.000 0.000 0.198 281 E C 2.341 178.991 176.600 0.083 0.000 1.007 281 E CA 2.170 58.594 56.400 0.040 0.000 0.809 281 E CB -0.229 29.457 29.700 -0.023 0.000 0.749 281 E HN 0.557 nan 8.360 nan 0.000 0.450 282 K N -0.587 119.802 120.400 -0.018 0.000 2.044 282 K HA -0.234 4.086 4.320 0.000 0.000 0.210 282 K C 2.052 178.515 176.600 -0.228 0.000 1.049 282 K CA 1.979 58.169 56.287 -0.161 0.000 0.927 282 K CB -0.299 32.024 32.500 -0.295 0.000 0.713 282 K HN 0.230 nan 8.250 nan 0.000 0.443 283 Y N -0.433 119.874 120.300 0.011 0.000 2.314 283 Y HA -0.116 4.434 4.550 0.000 0.000 0.293 283 Y C 2.055 177.958 175.900 0.005 0.000 1.129 283 Y CA 1.183 59.254 58.100 -0.049 0.000 1.201 283 Y CB -0.451 38.044 38.460 0.057 0.000 0.999 283 Y HN 0.146 nan 8.280 nan 0.000 0.541 284 F N 0.986 121.015 119.950 0.132 0.000 2.126 284 F HA -0.297 4.230 4.527 0.000 0.000 0.299 284 F C 2.235 178.038 175.800 0.004 0.000 1.096 284 F CA 1.636 59.693 58.000 0.094 0.000 1.255 284 F CB -0.213 38.815 39.000 0.047 0.000 0.997 284 F HN -0.020 nan 8.300 nan 0.000 0.479 285 Q N 0.478 120.324 119.800 0.078 0.000 2.124 285 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 285 Q C 2.229 178.104 176.000 -0.207 0.000 0.977 285 Q CA 1.885 57.645 55.803 -0.072 0.000 0.850 285 Q CB -0.657 28.071 28.738 -0.016 0.000 0.901 285 Q HN 0.685 nan 8.270 nan 0.000 0.429 286 E N -0.449 119.576 120.200 -0.292 0.000 2.204 286 E HA -0.130 4.220 4.350 0.000 0.000 0.194 286 E C 0.663 176.990 176.600 -0.455 0.000 0.989 286 E CA 0.563 56.703 56.400 -0.434 0.000 0.824 286 E CB 0.128 29.449 29.700 -0.631 0.000 0.756 286 E HN 0.211 nan 8.360 nan 0.000 0.477 287 F N 0.883 120.747 119.950 -0.142 0.000 2.695 287 F HA 0.146 4.674 4.527 0.000 0.000 0.303 287 F C 0.426 176.083 175.800 -0.240 0.000 1.091 287 F CA 0.177 58.080 58.000 -0.162 0.000 1.300 287 F CB 0.535 39.436 39.000 -0.164 0.000 1.071 287 F HN -0.135 nan 8.300 nan 0.000 0.578 288 T N -1.494 112.924 114.554 -0.226 0.000 2.888 288 T HA 0.543 4.893 4.350 0.000 0.000 0.284 288 T C -0.259 174.340 174.700 -0.168 0.000 1.017 288 T CA -0.800 61.090 62.100 -0.350 0.000 1.022 288 T CB 1.472 69.865 68.868 -0.790 0.000 1.013 288 T HN 0.065 nan 8.240 nan 0.000 0.465 289 F N 0.861 120.747 119.950 -0.108 0.000 2.444 289 F HA 0.482 5.009 4.527 0.000 0.000 0.331 289 F C -1.872 173.893 175.800 -0.058 0.000 1.167 289 F CA -2.560 55.401 58.000 -0.065 0.000 1.262 289 F CB -0.637 38.340 39.000 -0.039 0.000 1.196 289 F HN 0.299 nan 8.300 nan 0.000 0.583 290 P HA -0.236 nan 4.420 nan 0.000 0.216 290 P C 1.248 178.543 177.300 -0.008 0.000 1.157 290 P CA 2.117 65.247 63.100 0.051 0.000 0.880 290 P CB 0.038 31.794 31.700 0.093 0.000 0.791 291 Q N -0.962 118.881 119.800 0.071 0.000 2.124 291 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 291 Q C 2.145 178.062 176.000 -0.139 0.000 0.977 291 Q CA 1.245 57.071 55.803 0.038 0.000 0.850 291 Q CB -1.471 27.410 28.738 0.238 0.000 0.901 291 Q HN 0.117 nan 8.270 nan 0.000 0.429 292 V N 1.415 121.044 119.914 -0.474 0.000 2.307 292 V HA -0.249 3.871 4.120 0.000 0.000 0.245 292 V C 2.276 178.267 176.094 -0.171 0.000 1.045 292 V CA 2.159 64.204 62.300 -0.425 0.000 1.024 292 V CB -0.719 30.621 31.823 -0.805 0.000 0.651 292 V HN 0.473 nan 8.190 nan 0.000 0.449 293 R N 1.127 121.501 120.500 -0.209 0.000 2.189 293 R HA -0.117 4.223 4.340 0.000 0.000 0.223 293 R C 1.277 177.599 176.300 0.036 0.000 1.092 293 R CA 2.154 58.228 56.100 -0.043 0.000 0.989 293 R CB -0.719 29.511 30.300 -0.116 0.000 0.876 293 R HN 0.612 nan 8.270 nan 0.000 0.457 294 N N 0.432 119.129 118.700 -0.004 0.000 2.336 294 N HA -0.015 4.726 4.740 0.000 0.000 0.189 294 N C 0.848 176.366 175.510 0.014 0.000 1.113 294 N CA 0.461 53.518 53.050 0.011 0.000 0.858 294 N CB 0.819 39.309 38.487 0.005 0.000 0.970 294 N HN 0.408 nan 8.380 nan 0.000 0.471 295 S N -1.148 114.562 115.700 0.017 0.000 2.979 295 S HA 0.087 4.558 4.470 0.000 0.000 0.243 295 S C 0.813 175.430 174.600 0.029 0.000 1.036 295 S CA -0.137 58.073 58.200 0.017 0.000 0.846 295 S CB -0.185 63.019 63.200 0.007 0.000 0.806 295 S HN -0.120 nan 8.310 nan 0.000 0.568 296 T N 3.424 118.020 114.554 0.069 0.000 2.870 296 T HA 0.358 4.708 4.350 0.000 0.000 0.300 296 T C -0.548 174.126 174.700 -0.043 0.000 0.989 296 T CA 0.217 62.351 62.100 0.057 0.000 1.139 296 T CB 0.515 69.493 68.868 0.182 0.000 0.920 296 T HN 0.306 nan 8.240 nan 0.000 0.537 297 K N 2.772 123.094 120.400 -0.130 0.000 2.182 297 K HA 0.484 4.804 4.320 0.000 0.000 0.262 297 K C -0.471 175.958 176.600 -0.284 0.000 0.957 297 K CA -0.858 55.324 56.287 -0.175 0.000 0.842 297 K CB 1.330 33.775 32.500 -0.092 0.000 1.099 297 K HN 0.365 nan 8.250 nan 0.000 0.438 298 I N 3.432 123.809 120.570 -0.321 0.000 2.315 298 I HA 0.258 4.429 4.170 0.000 0.000 0.291 298 I C -0.067 175.953 176.117 -0.162 0.000 1.006 298 I CA -0.354 60.762 61.300 -0.308 0.000 1.265 298 I CB 0.873 38.668 38.000 -0.340 0.000 1.387 298 I HN 0.506 nan 8.210 nan 0.000 0.475 299 K N 5.889 126.217 120.400 -0.120 0.000 2.328 299 K HA 0.661 4.982 4.320 0.000 0.000 0.246 299 K C -0.977 175.596 176.600 -0.045 0.000 0.955 299 K CA -0.799 55.449 56.287 -0.065 0.000 0.817 299 K CB 2.804 35.279 32.500 -0.041 0.000 1.208 299 K HN 0.371 nan 8.250 nan 0.000 0.432 300 L N 2.258 123.464 121.223 -0.029 0.000 2.312 300 L HA 0.392 4.732 4.340 0.000 0.000 0.281 300 L C 0.393 177.273 176.870 0.017 0.000 1.070 300 L CA -0.666 54.164 54.840 -0.016 0.000 0.805 300 L CB 1.439 43.485 42.059 -0.021 0.000 1.174 300 L HN 0.743 nan 8.230 nan 0.000 0.434 301 A N 2.738 125.591 122.820 0.055 0.000 2.555 301 A HA 0.027 4.347 4.320 0.000 0.000 0.233 301 A C 0.787 178.398 177.584 0.044 0.000 1.060 301 A CA 0.316 52.415 52.037 0.103 0.000 0.759 301 A CB 0.127 19.244 19.000 0.195 0.000 0.995 301 A HN 0.934 nan 8.150 nan 0.000 0.506 302 E N 0.955 121.171 120.200 0.026 0.000 2.434 302 E HA 0.127 4.477 4.350 0.000 0.000 0.207 302 E C 0.811 177.404 176.600 -0.013 0.000 0.929 302 E CA 0.102 56.501 56.400 -0.001 0.000 1.001 302 E CB 0.136 29.828 29.700 -0.013 0.000 1.016 302 E HN 0.691 nan 8.360 nan 0.000 0.502 303 L N 0.676 121.890 121.223 -0.015 0.000 2.592 303 L HA 0.240 4.580 4.340 0.000 0.000 0.227 303 L C 1.272 178.131 176.870 -0.018 0.000 1.127 303 L CA -0.053 54.768 54.840 -0.032 0.000 0.884 303 L CB -0.454 41.571 42.059 -0.058 0.000 1.065 303 L HN 0.127 nan 8.230 nan 0.000 0.457 304 G N 2.379 111.180 108.800 0.002 0.000 2.564 304 G HA2 -0.427 3.533 3.960 0.000 0.000 0.309 304 G HA3 -0.427 3.533 3.960 0.000 0.000 0.309 304 G C 0.622 175.527 174.900 0.008 0.000 1.320 304 G CA 0.630 45.735 45.100 0.009 0.000 0.941 304 G HN 0.732 nan 8.290 nan 0.000 0.543 305 N N 0.332 119.034 118.700 0.003 0.000 2.626 305 N HA -0.007 4.733 4.740 0.000 0.000 0.193 305 N C 1.512 177.010 175.510 -0.020 0.000 1.213 305 N CA 1.127 54.176 53.050 -0.001 0.000 0.914 305 N CB 0.077 38.563 38.487 -0.002 0.000 0.994 305 N HN 0.733 nan 8.380 nan 0.000 0.447 306 E N 0.289 120.473 120.200 -0.027 0.000 2.385 306 E HA 0.050 4.400 4.350 0.000 0.000 0.194 306 E C 1.981 178.547 176.600 -0.056 0.000 1.013 306 E CA 0.240 56.615 56.400 -0.041 0.000 0.866 306 E CB 0.081 29.758 29.700 -0.039 0.000 0.832 306 E HN 0.544 nan 8.360 nan 0.000 0.500 307 A N 1.006 123.787 122.820 -0.065 0.000 1.927 307 A HA -0.224 4.096 4.320 0.000 0.000 0.220 307 A C 2.286 179.810 177.584 -0.100 0.000 1.185 307 A CA 2.006 53.979 52.037 -0.107 0.000 0.639 307 A CB -1.251 17.644 19.000 -0.174 0.000 0.820 307 A HN 0.410 nan 8.150 nan 0.000 0.451 308 G N -1.155 107.597 108.800 -0.079 0.000 2.433 308 G HA2 -0.123 3.837 3.960 0.000 0.000 0.216 308 G HA3 -0.123 3.837 3.960 0.000 0.000 0.216 308 G C 1.600 176.461 174.900 -0.064 0.000 1.186 308 G CA 1.154 46.211 45.100 -0.072 0.000 0.779 308 G HN 0.382 nan 8.290 nan 0.000 0.543 309 V N 0.967 120.839 119.914 -0.070 0.000 2.427 309 V HA -0.064 4.056 4.120 0.000 0.000 0.248 309 V C 2.826 178.913 176.094 -0.012 0.000 1.051 309 V CA 1.329 63.589 62.300 -0.067 0.000 1.048 309 V CB -0.246 31.520 31.823 -0.095 0.000 0.666 309 V HN 0.425 nan 8.190 nan 0.000 0.456 310 I N 0.196 120.763 120.570 -0.006 0.000 2.142 310 I HA -0.167 4.003 4.170 0.000 0.000 0.240 310 I C 2.550 178.763 176.117 0.159 0.000 1.078 310 I CA 1.801 63.131 61.300 0.049 0.000 1.343 310 I CB -1.059 36.924 38.000 -0.028 0.000 1.046 310 I HN 0.418 nan 8.210 nan 0.000 0.405 311 G N 0.296 109.143 108.800 0.078 0.000 2.422 311 G HA2 -0.149 3.811 3.960 0.000 0.000 0.218 311 G HA3 -0.149 3.811 3.960 0.000 0.000 0.218 311 G C 1.851 176.766 174.900 0.024 0.000 1.140 311 G CA 0.771 45.910 45.100 0.067 0.000 0.775 311 G HN 0.489 nan 8.290 nan 0.000 0.545 312 A N 1.293 124.115 122.820 0.003 0.000 1.873 312 A HA 0.323 4.643 4.320 0.000 0.000 0.215 312 A C 2.809 180.394 177.584 0.001 0.000 1.186 312 A CA 2.062 54.085 52.037 -0.023 0.000 0.616 312 A CB -0.809 18.167 19.000 -0.041 0.000 0.823 312 A HN 0.745 nan 8.150 nan 0.000 0.442 313 A N 0.477 123.333 122.820 0.059 0.000 1.978 313 A HA -0.119 4.201 4.320 0.000 0.000 0.220 313 A C 2.462 180.105 177.584 0.098 0.000 1.170 313 A CA 2.318 54.421 52.037 0.110 0.000 0.636 313 A CB -0.996 18.103 19.000 0.166 0.000 0.810 313 A HN 1.071 nan 8.150 nan 0.000 0.448 314 S N 0.182 115.925 115.700 0.072 0.000 2.419 314 S HA -0.127 4.343 4.470 0.000 0.000 0.233 314 S C 1.828 176.300 174.600 -0.214 0.000 1.016 314 S CA 1.361 59.444 58.200 -0.195 0.000 0.974 314 S CB -0.811 62.157 63.200 -0.386 0.000 0.786 314 S HN 0.500 nan 8.310 nan 0.000 0.492 315 L N 1.310 122.449 121.223 -0.141 0.000 2.081 315 L HA -0.118 4.222 4.340 0.000 0.000 0.212 315 L C 3.181 179.934 176.870 -0.194 0.000 1.080 315 L CA 1.323 56.058 54.840 -0.174 0.000 0.754 315 L CB -1.003 40.965 42.059 -0.151 0.000 0.893 315 L HN 0.506 nan 8.230 nan 0.000 0.433 316 A N 0.010 122.804 122.820 -0.045 0.000 2.070 316 A HA -0.124 4.196 4.320 0.000 0.000 0.220 316 A C 2.208 179.815 177.584 0.037 0.000 1.159 316 A CA 1.144 53.259 52.037 0.131 0.000 0.656 316 A CB -0.604 18.528 19.000 0.219 0.000 0.800 316 A HN 0.416 nan 8.150 nan 0.000 0.453 317 L N -0.104 121.056 121.223 -0.106 0.000 2.362 317 L HA -0.227 4.113 4.340 0.000 0.000 0.219 317 L C 2.733 179.488 176.870 -0.191 0.000 1.134 317 L CA 1.251 56.018 54.840 -0.122 0.000 0.807 317 L CB -0.566 41.370 42.059 -0.205 0.000 0.927 317 L HN 0.702 nan 8.230 nan 0.000 0.447 318 Q N -0.311 119.267 119.800 -0.370 0.000 2.439 318 Q HA -0.173 4.167 4.340 0.000 0.000 0.211 318 Q C 1.492 177.264 176.000 -0.379 0.000 0.978 318 Q CA 1.591 57.130 55.803 -0.440 0.000 0.897 318 Q CB -0.366 27.994 28.738 -0.629 0.000 0.956 318 Q HN 0.492 nan 8.270 nan 0.000 0.483 319 F N 1.465 121.403 119.950 -0.020 0.000 2.749 319 F HA 0.154 4.681 4.527 0.000 0.000 0.300 319 F C 1.101 176.907 175.800 0.011 0.000 1.103 319 F CA -0.472 57.529 58.000 0.002 0.000 1.342 319 F CB 0.495 39.507 39.000 0.019 0.000 1.098 319 F HN 0.021 nan 8.300 nan 0.000 0.586 320 S N 1.265 117.047 115.700 0.136 0.000 2.562 320 S HA 0.474 4.944 4.470 0.000 0.000 0.281 320 S C -0.209 174.432 174.600 0.068 0.000 1.333 320 S CA -0.498 57.760 58.200 0.096 0.000 1.052 320 S CB 1.023 64.258 63.200 0.059 0.000 0.884 320 S HN 0.363 nan 8.310 nan 0.000 0.506 321 K N 0.000 120.438 120.400 0.064 0.000 2.780 321 K HA 0.000 4.320 4.320 0.000 0.000 0.191 321 K CA 0.000 56.315 56.287 0.047 0.000 0.838 321 K CB 0.000 32.519 32.500 0.032 0.000 1.064 321 K HN 0.000 nan 8.250 nan 0.000 0.543