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 1jtn_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNLETYYTI GIGH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.707 176.300 -0.988 0.000 1.140 1 M CA 0.000 54.781 55.300 -0.865 0.000 0.988 1 M CB 0.000 31.605 32.600 -1.658 0.000 1.302 2 N N -0.199 118.325 118.700 -0.293 0.000 2.091 2 N HA -0.099 4.641 4.740 0.000 0.000 0.212 2 N C 0.908 176.299 175.510 -0.199 0.000 1.327 2 N CA 0.283 53.300 53.050 -0.057 0.000 0.878 2 N CB 0.344 38.925 38.487 0.157 0.000 1.052 2 N HN 0.241 nan 8.380 nan 0.000 0.440 3 I N -1.696 118.771 120.570 -0.170 0.000 2.361 3 I HA -0.165 4.005 4.170 0.000 0.000 0.251 3 I C 1.861 177.789 176.117 -0.314 0.000 1.133 3 I CA 1.235 62.360 61.300 -0.292 0.000 1.413 3 I CB -0.694 37.056 38.000 -0.417 0.000 1.073 3 I HN 0.477 nan 8.210 nan 0.000 0.424 4 F N 1.587 121.489 119.950 -0.079 0.000 2.069 4 F HA -0.184 4.343 4.527 0.000 0.000 0.298 4 F C 2.567 178.412 175.800 0.076 0.000 1.113 4 F CA 1.725 59.761 58.000 0.059 0.000 1.214 4 F CB -1.023 38.016 39.000 0.065 0.000 0.978 4 F HN 0.075 nan 8.300 nan 0.000 0.474 5 E N 0.285 120.541 120.200 0.093 0.000 2.051 5 E HA -0.259 4.092 4.350 0.000 0.000 0.192 5 E C 2.203 178.690 176.600 -0.189 0.000 0.991 5 E CA 1.537 57.888 56.400 -0.081 0.000 0.799 5 E CB -0.440 29.145 29.700 -0.191 0.000 0.748 5 E HN 0.497 nan 8.360 nan 0.000 0.449 6 M N 1.056 120.439 119.600 -0.362 0.000 2.108 6 M HA -0.214 4.266 4.480 0.000 0.000 0.261 6 M C 2.064 178.227 176.300 -0.229 0.000 1.066 6 M CA 1.640 56.620 55.300 -0.534 0.000 1.107 6 M CB -0.073 32.109 32.600 -0.696 0.000 1.356 6 M HN 0.110 nan 8.290 nan 0.000 0.406 7 L N -0.070 121.065 121.223 -0.147 0.000 2.044 7 L HA -0.163 4.177 4.340 0.000 0.000 0.205 7 L C 2.755 179.565 176.870 -0.100 0.000 1.075 7 L CA 1.222 55.995 54.840 -0.112 0.000 0.747 7 L CB -0.662 41.285 42.059 -0.186 0.000 0.903 7 L HN 0.342 nan 8.230 nan 0.000 0.435 8 R N 0.755 121.193 120.500 -0.102 0.000 2.170 8 R HA -0.169 4.172 4.340 0.000 0.000 0.242 8 R C 1.862 178.020 176.300 -0.236 0.000 1.145 8 R CA 1.617 57.560 56.100 -0.260 0.000 0.984 8 R CB -0.548 29.628 30.300 -0.206 0.000 0.869 8 R HN 0.348 nan 8.270 nan 0.000 0.455 9 I N -0.253 120.235 120.570 -0.137 0.000 2.235 9 I HA -0.184 3.986 4.170 0.000 0.000 0.241 9 I C 1.580 177.697 176.117 0.000 0.000 1.085 9 I CA 1.299 62.541 61.300 -0.097 0.000 1.378 9 I CB -0.308 37.792 38.000 0.167 0.000 1.076 9 I HN 0.150 nan 8.210 nan 0.000 0.415 10 D N 0.764 121.238 120.400 0.122 0.000 2.104 10 D HA -0.178 4.462 4.640 0.000 0.000 0.194 10 D C 2.090 178.434 176.300 0.073 0.000 0.994 10 D CA 1.304 55.390 54.000 0.143 0.000 0.830 10 D CB -0.126 40.789 40.800 0.193 0.000 0.959 10 D HN 0.322 nan 8.370 nan 0.000 0.452 11 E N 0.167 120.381 120.200 0.022 0.000 2.230 11 E HA 0.163 4.513 4.350 0.000 0.000 0.192 11 E C 1.464 178.061 176.600 -0.005 0.000 0.987 11 E CA 0.626 57.057 56.400 0.051 0.000 0.841 11 E CB 0.179 29.927 29.700 0.079 0.000 0.783 11 E HN 0.250 nan 8.360 nan 0.000 0.481 12 G N 1.443 110.172 108.800 -0.119 0.000 2.796 12 G HA2 -0.235 3.726 3.960 0.000 0.000 0.226 12 G HA3 -0.235 3.726 3.960 0.000 0.000 0.226 12 G C -0.857 173.954 174.900 -0.149 0.000 1.381 12 G CA -0.090 44.907 45.100 -0.171 0.000 0.867 12 G HN 0.225 nan 8.290 nan 0.000 0.552 13 L N 0.239 121.380 121.223 -0.137 0.000 2.446 13 L HA 0.774 5.115 4.340 0.000 0.000 0.268 13 L C -0.016 176.818 176.870 -0.060 0.000 0.975 13 L CA -0.647 54.134 54.840 -0.098 0.000 0.848 13 L CB 1.335 43.319 42.059 -0.125 0.000 1.225 13 L HN 0.705 nan 8.230 nan 0.000 0.410 14 R N 6.151 126.655 120.500 0.006 0.000 2.480 14 R HA 0.456 4.796 4.340 0.000 0.000 0.306 14 R C -0.085 176.276 176.300 0.101 0.000 0.958 14 R CA -0.685 55.430 56.100 0.026 0.000 0.861 14 R CB 1.847 32.124 30.300 -0.038 0.000 1.171 14 R HN 0.723 nan 8.270 nan 0.000 0.445 15 L N 1.909 123.170 121.223 0.064 0.000 2.611 15 L HA 0.124 4.464 4.340 0.000 0.000 0.229 15 L C 0.347 177.266 176.870 0.082 0.000 1.137 15 L CA 0.474 55.352 54.840 0.063 0.000 0.901 15 L CB -0.415 41.662 42.059 0.031 0.000 1.098 15 L HN 0.477 nan 8.230 nan 0.000 0.456 16 K N 0.018 120.493 120.400 0.124 0.000 2.513 16 K HA 0.422 4.742 4.320 0.000 0.000 0.251 16 K C -0.385 176.345 176.600 0.216 0.000 0.939 16 K CA -0.732 55.632 56.287 0.128 0.000 0.793 16 K CB 1.807 34.361 32.500 0.091 0.000 1.241 16 K HN -0.130 nan 8.250 nan 0.000 0.431 17 I N 3.562 124.228 120.570 0.160 0.000 3.173 17 I HA -0.164 4.006 4.170 0.000 0.000 0.323 17 I C -0.308 175.990 176.117 0.301 0.000 1.194 17 I CA 0.954 62.351 61.300 0.161 0.000 1.464 17 I CB -0.282 37.743 38.000 0.043 0.000 1.295 17 I HN 0.799 nan 8.210 nan 0.000 0.556 18 Y N 2.894 123.330 120.300 0.227 0.000 2.641 18 Y HA 0.635 5.185 4.550 0.000 0.000 0.333 18 Y C -1.452 174.563 175.900 0.192 0.000 1.174 18 Y CA -1.574 56.653 58.100 0.210 0.000 1.057 18 Y CB 1.205 39.735 38.460 0.116 0.000 1.322 18 Y HN 0.303 nan 8.280 nan 0.000 0.457 19 K N 2.564 123.090 120.400 0.210 0.000 2.604 19 K HA 0.172 4.492 4.320 0.000 0.000 0.247 19 K C -0.912 175.763 176.600 0.125 0.000 0.956 19 K CA -0.627 55.641 56.287 -0.032 0.000 0.896 19 K CB 0.949 33.263 32.500 -0.310 0.000 1.131 19 K HN 0.825 nan 8.250 nan 0.000 0.440 20 D N 3.322 123.834 120.400 0.188 0.000 2.621 20 D HA -0.163 4.477 4.640 0.000 0.000 0.261 20 D C 0.630 176.953 176.300 0.038 0.000 1.324 20 D CA 1.135 55.226 54.000 0.152 0.000 0.965 20 D CB -0.448 40.452 40.800 0.167 0.000 1.061 20 D HN 0.868 nan 8.370 nan 0.000 0.471 21 T N -2.532 112.029 114.554 0.012 0.000 9.266 21 T HA -0.323 4.027 4.350 0.000 0.000 0.342 21 T C 0.909 175.574 174.700 -0.057 0.000 1.919 21 T CA 1.792 63.881 62.100 -0.019 0.000 2.973 21 T CB -1.296 67.569 68.868 -0.005 0.000 2.373 21 T HN 0.333 nan 8.240 nan 0.000 1.071 22 E N 0.561 120.711 120.200 -0.083 0.000 2.665 22 E HA 0.506 4.856 4.350 0.000 0.000 0.225 22 E C 0.922 177.394 176.600 -0.214 0.000 0.922 22 E CA 0.757 57.085 56.400 -0.120 0.000 1.242 22 E CB 0.984 30.633 29.700 -0.086 0.000 1.197 22 E HN 0.864 nan 8.360 nan 0.000 0.581 23 G N -1.102 107.550 108.800 -0.245 0.000 3.122 23 G HA2 0.447 4.407 3.960 0.000 0.000 0.180 23 G HA3 0.447 4.407 3.960 0.000 0.000 0.180 23 G C -0.893 173.705 174.900 -0.504 0.000 1.279 23 G CA -0.569 44.273 45.100 -0.431 0.000 0.987 23 G HN 0.009 nan 8.290 nan 0.000 0.589 24 Y N -1.259 118.940 120.300 -0.168 0.000 2.403 24 Y HA 0.420 4.970 4.550 0.000 0.000 0.323 24 Y C -0.306 175.421 175.900 -0.289 0.000 1.226 24 Y CA -0.763 57.199 58.100 -0.230 0.000 1.235 24 Y CB 0.989 39.381 38.460 -0.112 0.000 1.248 24 Y HN 0.284 nan 8.280 nan 0.000 0.489 25 Y N 1.348 121.691 120.300 0.071 0.000 2.729 25 Y HA 0.094 4.644 4.550 0.000 0.000 0.331 25 Y C 0.436 176.227 175.900 -0.181 0.000 1.208 25 Y CA 0.021 58.075 58.100 -0.077 0.000 1.521 25 Y CB -0.243 38.200 38.460 -0.028 0.000 1.233 25 Y HN 0.471 nan 8.280 nan 0.000 0.539 26 T N 4.696 119.078 114.554 -0.286 0.000 2.901 26 T HA 0.762 5.112 4.350 0.000 0.000 0.293 26 T C -1.011 173.467 174.700 -0.370 0.000 1.084 26 T CA -0.805 61.041 62.100 -0.424 0.000 1.008 26 T CB 2.221 70.688 68.868 -0.669 0.000 1.170 26 T HN 0.517 nan 8.240 nan 0.000 0.509 27 I N -0.306 120.260 120.570 -0.007 0.000 2.908 27 I HA 0.526 4.696 4.170 0.000 0.000 0.300 27 I C 0.585 176.859 176.117 0.261 0.000 1.385 27 I CA 0.178 61.598 61.300 0.201 0.000 1.004 27 I CB 1.538 39.633 38.000 0.158 0.000 1.309 27 I HN 0.929 nan 8.210 nan 0.000 0.449 28 G N 5.561 114.500 108.800 0.231 0.000 2.561 28 G HA2 -0.291 3.669 3.960 0.000 0.000 0.289 28 G HA3 -0.291 3.669 3.960 0.000 0.000 0.289 28 G C -0.177 174.803 174.900 0.133 0.000 1.169 28 G CA 0.411 45.598 45.100 0.145 0.000 0.980 28 G HN 0.709 nan 8.290 nan 0.000 0.550 29 I N 2.550 123.171 120.570 0.086 0.000 2.317 29 I HA 0.498 4.668 4.170 0.000 0.000 0.286 29 I C 1.349 177.638 176.117 0.286 0.000 1.119 29 I CA 0.850 62.145 61.300 -0.008 0.000 1.228 29 I CB 0.527 38.190 38.000 -0.561 0.000 1.476 29 I HN 1.781 nan 8.210 nan 0.000 0.514 30 G N 3.258 112.246 108.800 0.314 0.000 2.225 30 G HA2 -0.354 3.606 3.960 0.000 0.000 0.267 30 G HA3 -0.354 3.606 3.960 0.000 0.000 0.267 30 G C 0.184 175.271 174.900 0.311 0.000 1.024 30 G CA 0.074 45.403 45.100 0.381 0.000 0.784 30 G HN 0.752 nan 8.290 nan 0.000 0.507 31 H N -0.078 119.099 119.070 0.178 0.000 3.004 31 H HA 0.499 5.056 4.556 0.000 0.000 0.267 31 H C 0.888 176.230 175.328 0.023 0.000 1.165 31 H CA -0.748 55.351 56.048 0.085 0.000 1.450 31 H CB 0.241 30.061 29.762 0.096 0.000 1.488 31 H HN 0.299 nan 8.280 nan 0.000 0.478 32 L N 6.754 127.722 121.223 -0.425 0.000 2.477 32 L HA -0.025 4.315 4.340 0.000 0.000 0.272 32 L C 0.331 176.991 176.870 -0.349 0.000 1.157 32 L CA 0.136 54.799 54.840 -0.296 0.000 0.889 32 L CB 0.436 42.362 42.059 -0.221 0.000 1.158 32 L HN 0.863 nan 8.230 nan 0.000 0.473 33 L N 3.597 124.747 121.223 -0.123 0.000 2.200 33 L HA 0.163 4.503 4.340 0.000 0.000 0.200 33 L C 0.814 177.657 176.870 -0.044 0.000 1.072 33 L CA 0.565 55.382 54.840 -0.038 0.000 0.787 33 L CB 0.178 42.266 42.059 0.047 0.000 0.957 33 L HN 0.685 nan 8.230 nan 0.000 0.459 34 T N -2.025 112.511 114.554 -0.030 0.000 2.831 34 T HA 0.152 4.502 4.350 0.000 0.000 0.333 34 T C -0.515 174.086 174.700 -0.166 0.000 1.684 34 T CA -0.674 61.382 62.100 -0.074 0.000 1.049 34 T CB 1.292 70.158 68.868 -0.004 0.000 1.518 34 T HN -0.042 nan 8.240 nan 0.000 0.491 35 K N 1.120 121.304 120.400 -0.361 0.000 2.444 35 K HA 0.160 4.480 4.320 0.000 0.000 0.193 35 K C 0.954 177.449 176.600 -0.175 0.000 1.024 35 K CA -0.053 55.771 56.287 -0.770 0.000 1.077 35 K CB 0.309 32.282 32.500 -0.877 0.000 0.833 35 K HN 0.462 nan 8.250 nan 0.000 0.517 36 S N 1.861 117.555 115.700 -0.010 0.000 2.592 36 S HA 0.138 4.608 4.470 0.000 0.000 0.271 36 S C -1.860 172.876 174.600 0.227 0.000 1.326 36 S CA -1.298 56.959 58.200 0.096 0.000 1.024 36 S CB 0.879 64.121 63.200 0.069 0.000 0.921 36 S HN -0.057 nan 8.310 nan 0.000 0.527 37 P HA 0.157 nan 4.420 nan 0.000 0.251 37 P C -0.029 177.487 177.300 0.361 0.000 1.223 37 P CA 0.044 63.287 63.100 0.237 0.000 0.796 37 P CB 0.081 31.860 31.700 0.132 0.000 1.068 38 S N 0.756 116.605 115.700 0.250 0.000 2.448 38 S HA 0.174 4.644 4.470 0.000 0.000 0.279 38 S C 1.133 175.721 174.600 -0.021 0.000 1.195 38 S CA -0.647 57.630 58.200 0.129 0.000 1.051 38 S CB -0.059 63.173 63.200 0.054 0.000 0.948 38 S HN -0.109 nan 8.310 nan 0.000 0.493 39 L N 6.397 127.525 121.223 -0.158 0.000 2.187 39 L HA -0.066 4.274 4.340 0.000 0.000 0.213 39 L C 1.775 178.447 176.870 -0.330 0.000 1.100 39 L CA 1.863 56.371 54.840 -0.555 0.000 0.765 39 L CB -0.660 41.195 42.059 -0.340 0.000 0.904 39 L HN 0.645 nan 8.230 nan 0.000 0.437 40 N N 0.454 119.062 118.700 -0.154 0.000 2.120 40 N HA -0.137 4.603 4.740 0.000 0.000 0.188 40 N C 1.865 177.323 175.510 -0.086 0.000 1.024 40 N CA 1.627 54.619 53.050 -0.096 0.000 0.852 40 N CB -0.507 37.951 38.487 -0.048 0.000 1.003 40 N HN 0.536 nan 8.380 nan 0.000 0.424 41 A N 1.051 123.830 122.820 -0.068 0.000 1.972 41 A HA 0.053 4.373 4.320 0.000 0.000 0.219 41 A C 2.376 179.927 177.584 -0.056 0.000 1.169 41 A CA 1.765 53.778 52.037 -0.040 0.000 0.635 41 A CB -0.622 18.376 19.000 -0.004 0.000 0.810 41 A HN 0.333 nan 8.150 nan 0.000 0.446 42 A N 0.215 122.961 122.820 -0.124 0.000 1.855 42 A HA -0.142 4.178 4.320 0.000 0.000 0.215 42 A C 2.082 179.606 177.584 -0.100 0.000 1.191 42 A CA 1.654 53.611 52.037 -0.134 0.000 0.613 42 A CB -0.479 18.292 19.000 -0.381 0.000 0.829 42 A HN 0.504 nan 8.150 nan 0.000 0.442 43 K N -0.180 120.140 120.400 -0.132 0.000 2.152 43 K HA -0.138 4.182 4.320 0.000 0.000 0.206 43 K C 2.331 178.905 176.600 -0.044 0.000 1.048 43 K CA 1.410 57.650 56.287 -0.079 0.000 0.933 43 K CB -0.262 32.188 32.500 -0.083 0.000 0.721 43 K HN 0.445 nan 8.250 nan 0.000 0.447 44 S N 0.827 116.501 115.700 -0.044 0.000 2.383 44 S HA -0.111 4.359 4.470 0.000 0.000 0.227 44 S C 1.776 176.368 174.600 -0.012 0.000 1.026 44 S CA 1.017 59.202 58.200 -0.025 0.000 0.981 44 S CB 0.035 63.221 63.200 -0.024 0.000 0.818 44 S HN 0.199 nan 8.310 nan 0.000 0.472 45 E N 0.849 121.044 120.200 -0.009 0.000 2.107 45 E HA -0.030 4.320 4.350 0.000 0.000 0.191 45 E C 2.021 178.637 176.600 0.028 0.000 0.982 45 E CA 0.503 56.909 56.400 0.010 0.000 0.809 45 E CB -0.557 29.151 29.700 0.013 0.000 0.756 45 E HN 0.435 nan 8.360 nan 0.000 0.459 46 L N 2.005 123.241 121.223 0.022 0.000 1.976 46 L HA -0.171 4.169 4.340 0.000 0.000 0.209 46 L C 1.552 178.429 176.870 0.011 0.000 1.071 46 L CA 1.991 56.847 54.840 0.028 0.000 0.746 46 L CB -0.691 41.380 42.059 0.020 0.000 0.890 46 L HN -0.091 nan 8.230 nan 0.000 0.432 47 D N -0.142 120.258 120.400 0.000 0.000 2.116 47 D HA -0.272 4.369 4.640 0.000 0.000 0.193 47 D C 2.142 178.441 176.300 -0.001 0.000 0.998 47 D CA 1.701 55.699 54.000 -0.003 0.000 0.836 47 D CB -0.246 40.550 40.800 -0.008 0.000 0.951 47 D HN 0.396 nan 8.370 nan 0.000 0.449 48 K N 0.433 120.834 120.400 0.001 0.000 2.103 48 K HA -0.115 4.206 4.320 0.000 0.000 0.207 48 K C 1.908 178.511 176.600 0.005 0.000 1.048 48 K CA 1.320 57.609 56.287 0.002 0.000 0.930 48 K CB -0.025 32.478 32.500 0.004 0.000 0.716 48 K HN 0.078 nan 8.250 nan 0.000 0.444 49 A N 0.920 123.746 122.820 0.010 0.000 1.929 49 A HA -0.044 4.276 4.320 0.000 0.000 0.216 49 A C 1.871 179.447 177.584 -0.013 0.000 1.176 49 A CA 0.885 52.924 52.037 0.004 0.000 0.628 49 A CB -0.138 18.871 19.000 0.014 0.000 0.816 49 A HN 0.265 nan 8.150 nan 0.000 0.444 50 I N -1.110 119.454 120.570 -0.010 0.000 3.030 50 I HA 0.110 4.280 4.170 0.000 0.000 0.270 50 I C 1.774 177.887 176.117 -0.008 0.000 1.211 50 I CA 1.197 62.490 61.300 -0.012 0.000 1.479 50 I CB -1.433 36.561 38.000 -0.009 0.000 1.105 50 I HN 0.496 nan 8.210 nan 0.000 0.447 51 G N 2.858 111.655 108.800 -0.006 0.000 2.176 51 G HA2 -0.282 3.678 3.960 0.000 0.000 0.252 51 G HA3 -0.282 3.678 3.960 0.000 0.000 0.252 51 G C 0.268 175.165 174.900 -0.004 0.000 1.024 51 G CA 0.523 45.620 45.100 -0.005 0.000 0.755 51 G HN 0.573 nan 8.290 nan 0.000 0.507 52 R N -1.736 118.761 120.500 -0.004 0.000 2.716 52 R HA 0.464 4.804 4.340 0.000 0.000 0.271 52 R C -0.757 175.541 176.300 -0.004 0.000 1.028 52 R CA -1.159 54.938 56.100 -0.004 0.000 0.883 52 R CB 0.541 30.840 30.300 -0.003 0.000 1.250 52 R HN 0.030 nan 8.270 nan 0.000 0.465 53 N N 1.065 119.762 118.700 -0.004 0.000 2.402 53 N HA 0.010 4.750 4.740 0.000 0.000 0.259 53 N C 0.180 175.687 175.510 -0.004 0.000 1.167 53 N CA 0.195 53.242 53.050 -0.005 0.000 0.949 53 N CB 1.139 39.623 38.487 -0.005 0.000 1.212 53 N HN 0.632 nan 8.380 nan 0.000 0.493 54 T N -0.254 114.297 114.554 -0.005 0.000 2.937 54 T HA -0.073 4.277 4.350 0.000 0.000 0.260 54 T C 1.059 175.758 174.700 -0.002 0.000 1.051 54 T CA 0.202 62.301 62.100 -0.002 0.000 1.141 54 T CB -0.029 68.840 68.868 0.000 0.000 0.879 54 T HN 0.623 nan 8.240 nan 0.000 0.459 55 N N 0.896 119.591 118.700 -0.008 0.000 2.741 55 N HA -0.177 4.563 4.740 0.000 0.000 0.251 55 N C 0.919 176.424 175.510 -0.007 0.000 1.112 55 N CA 1.522 54.566 53.050 -0.009 0.000 0.750 55 N CB -1.519 36.965 38.487 -0.004 0.000 1.119 55 N HN 1.080 nan 8.380 nan 0.000 0.561 56 G N -2.350 106.445 108.800 -0.008 0.000 2.143 56 G HA2 -0.159 3.801 3.960 0.000 0.000 0.249 56 G HA3 -0.159 3.801 3.960 0.000 0.000 0.249 56 G C 0.088 175.003 174.900 0.024 0.000 0.981 56 G CA 0.714 45.814 45.100 -0.001 0.000 0.665 56 G HN 1.459 nan 8.290 nan 0.000 0.528 57 V N 1.186 121.113 119.914 0.021 0.000 2.540 57 V HA 0.868 4.988 4.120 0.000 0.000 0.302 57 V C 0.142 176.250 176.094 0.023 0.000 1.035 57 V CA -0.649 61.668 62.300 0.028 0.000 0.873 57 V CB 1.578 33.417 31.823 0.026 0.000 0.992 57 V HN 0.984 nan 8.190 nan 0.000 0.428 58 I N 3.302 123.889 120.570 0.028 0.000 2.957 58 I HA 0.829 4.999 4.170 0.000 0.000 0.310 58 I C 0.352 176.479 176.117 0.017 0.000 1.063 58 I CA -0.462 60.850 61.300 0.019 0.000 1.033 58 I CB 2.330 40.342 38.000 0.020 0.000 1.230 58 I HN 0.753 nan 8.210 nan 0.000 0.447 59 T N -0.374 114.186 114.554 0.009 0.000 2.816 59 T HA 0.226 4.576 4.350 0.000 0.000 0.282 59 T C 0.837 175.541 174.700 0.006 0.000 0.993 59 T CA -0.493 61.611 62.100 0.006 0.000 0.994 59 T CB 1.489 70.358 68.868 0.003 0.000 1.025 59 T HN 0.890 nan 8.240 nan 0.000 0.529 60 K N 0.042 120.443 120.400 0.002 0.000 2.103 60 K HA -0.180 4.141 4.320 0.000 0.000 0.207 60 K C 1.397 177.998 176.600 0.002 0.000 1.048 60 K CA 1.741 58.026 56.287 -0.003 0.000 0.930 60 K CB -0.307 32.188 32.500 -0.009 0.000 0.716 60 K HN 0.616 nan 8.250 nan 0.000 0.444 61 D N 0.659 121.060 120.400 0.002 0.000 2.117 61 D HA -0.112 4.528 4.640 0.000 0.000 0.198 61 D C 1.588 177.895 176.300 0.010 0.000 0.982 61 D CA 1.142 55.145 54.000 0.005 0.000 0.828 61 D CB 0.108 40.908 40.800 0.000 0.000 0.967 61 D HN 0.337 nan 8.370 nan 0.000 0.464 62 E N 0.319 120.523 120.200 0.006 0.000 2.106 62 E HA -0.093 4.258 4.350 0.000 0.000 0.192 62 E C 2.057 178.661 176.600 0.006 0.000 0.984 62 E CA 0.870 57.270 56.400 0.001 0.000 0.806 62 E CB -0.046 29.651 29.700 -0.005 0.000 0.750 62 E HN 0.202 nan 8.360 nan 0.000 0.458 63 A N 1.775 124.605 122.820 0.017 0.000 1.877 63 A HA -0.254 4.066 4.320 0.000 0.000 0.216 63 A C 1.954 179.585 177.584 0.078 0.000 1.186 63 A CA 1.611 53.667 52.037 0.031 0.000 0.620 63 A CB -0.454 18.557 19.000 0.019 0.000 0.822 63 A HN 0.162 nan 8.150 nan 0.000 0.443 64 E N -0.432 119.813 120.200 0.075 0.000 2.110 64 E HA -0.208 4.142 4.350 0.000 0.000 0.193 64 E C 2.050 178.753 176.600 0.171 0.000 0.988 64 E CA 1.426 57.913 56.400 0.145 0.000 0.804 64 E CB -0.123 29.627 29.700 0.083 0.000 0.745 64 E HN 0.656 nan 8.360 nan 0.000 0.458 65 K N 0.922 121.374 120.400 0.088 0.000 2.026 65 K HA -0.119 4.201 4.320 0.000 0.000 0.208 65 K C 2.042 178.680 176.600 0.062 0.000 1.048 65 K CA 0.992 57.314 56.287 0.057 0.000 0.929 65 K CB -0.044 32.467 32.500 0.017 0.000 0.713 65 K HN 0.058 nan 8.250 nan 0.000 0.439 66 L N 0.123 121.365 121.223 0.031 0.000 2.131 66 L HA -0.167 4.174 4.340 0.000 0.000 0.210 66 L C 2.322 179.283 176.870 0.153 0.000 1.092 66 L CA 0.691 55.504 54.840 -0.046 0.000 0.759 66 L CB -0.434 41.457 42.059 -0.280 0.000 0.903 66 L HN 0.210 nan 8.230 nan 0.000 0.435 67 F N 1.228 121.228 119.950 0.083 0.000 2.113 67 F HA -0.190 4.338 4.527 0.001 0.000 0.297 67 F C 2.474 178.418 175.800 0.239 0.000 1.103 67 F CA 1.432 59.559 58.000 0.211 0.000 1.248 67 F CB -0.522 38.590 39.000 0.187 0.000 0.999 67 F HN 0.099 nan 8.300 nan 0.000 0.475 68 N N 0.288 119.074 118.700 0.143 0.000 2.166 68 N HA -0.188 4.552 4.740 0.000 0.000 0.186 68 N C 1.810 177.342 175.510 0.037 0.000 1.019 68 N CA 1.404 54.480 53.050 0.043 0.000 0.856 68 N CB -0.269 38.252 38.487 0.057 0.000 0.993 68 N HN 0.529 nan 8.380 nan 0.000 0.426 69 Q N 0.323 120.155 119.800 0.052 0.000 2.079 69 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 69 Q C 1.158 177.177 176.000 0.031 0.000 0.974 69 Q CA 1.038 56.861 55.803 0.033 0.000 0.840 69 Q CB 0.063 28.816 28.738 0.024 0.000 0.898 69 Q HN 0.281 nan 8.270 nan 0.000 0.430 70 D N -0.022 120.418 120.400 0.067 0.000 2.117 70 D HA -0.126 4.515 4.640 0.000 0.000 0.197 70 D C 1.909 178.227 176.300 0.029 0.000 0.987 70 D CA 0.870 54.872 54.000 0.003 0.000 0.829 70 D CB -0.192 40.609 40.800 0.003 0.000 0.961 70 D HN 0.025 nan 8.370 nan 0.000 0.460 71 V N 0.868 120.834 119.914 0.086 0.000 2.427 71 V HA -0.220 3.901 4.120 0.000 0.000 0.248 71 V C 2.034 178.116 176.094 -0.021 0.000 1.051 71 V CA 1.845 64.160 62.300 0.025 0.000 1.048 71 V CB -0.363 31.305 31.823 -0.257 0.000 0.666 71 V HN 0.123 nan 8.190 nan 0.000 0.456 72 D N 0.241 120.635 120.400 -0.010 0.000 2.117 72 D HA -0.137 4.503 4.640 0.000 0.000 0.197 72 D C 2.069 178.353 176.300 -0.026 0.000 0.987 72 D CA 1.414 55.407 54.000 -0.011 0.000 0.829 72 D CB -0.116 40.688 40.800 0.006 0.000 0.961 72 D HN 0.379 nan 8.370 nan 0.000 0.460 73 A N 0.101 122.906 122.820 -0.026 0.000 2.015 73 A HA 0.150 4.470 4.320 0.000 0.000 0.219 73 A C 2.274 179.827 177.584 -0.051 0.000 1.163 73 A CA 1.684 53.697 52.037 -0.040 0.000 0.646 73 A CB -0.733 18.239 19.000 -0.047 0.000 0.806 73 A HN 0.338 nan 8.150 nan 0.000 0.448 74 A N -0.549 122.249 122.820 -0.038 0.000 1.898 74 A HA 0.110 4.430 4.320 0.000 0.000 0.214 74 A C 2.172 179.712 177.584 -0.073 0.000 1.183 74 A CA 1.500 53.519 52.037 -0.030 0.000 0.622 74 A CB -0.733 18.300 19.000 0.056 0.000 0.824 74 A HN 0.332 nan 8.150 nan 0.000 0.444 75 V N -0.056 119.804 119.914 -0.090 0.000 2.307 75 V HA -0.236 3.884 4.120 0.000 0.000 0.245 75 V C 2.578 178.575 176.094 -0.161 0.000 1.045 75 V CA 2.154 64.360 62.300 -0.156 0.000 1.024 75 V CB -0.853 30.892 31.823 -0.131 0.000 0.651 75 V HN 0.509 nan 8.190 nan 0.000 0.449 76 R N 0.164 120.603 120.500 -0.101 0.000 2.096 76 R HA -0.169 4.171 4.340 0.000 0.000 0.240 76 R C 2.465 178.712 176.300 -0.087 0.000 1.139 76 R CA 1.782 57.833 56.100 -0.083 0.000 0.952 76 R CB -0.920 29.348 30.300 -0.053 0.000 0.854 76 R HN 0.602 nan 8.270 nan 0.000 0.436 77 G N 0.624 109.377 108.800 -0.079 0.000 2.442 77 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 77 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 77 G C 1.414 176.263 174.900 -0.085 0.000 1.141 77 G CA 0.749 45.807 45.100 -0.069 0.000 0.763 77 G HN 0.219 nan 8.290 nan 0.000 0.554 78 I N 0.299 120.792 120.570 -0.129 0.000 2.163 78 I HA -0.105 4.065 4.170 0.000 0.000 0.240 78 I C 2.668 178.683 176.117 -0.169 0.000 1.081 78 I CA 0.736 61.938 61.300 -0.163 0.000 1.353 78 I CB -0.227 37.611 38.000 -0.269 0.000 1.054 78 I HN 0.106 nan 8.210 nan 0.000 0.407 79 L N 0.011 121.102 121.223 -0.220 0.000 2.127 79 L HA -0.195 4.145 4.340 0.000 0.000 0.211 79 L C 2.486 179.313 176.870 -0.072 0.000 1.089 79 L CA 1.279 56.026 54.840 -0.154 0.000 0.757 79 L CB -0.509 41.462 42.059 -0.147 0.000 0.899 79 L HN 0.162 nan 8.230 nan 0.000 0.434 80 R N -0.583 119.878 120.500 -0.066 0.000 2.210 80 R HA 0.058 4.398 4.340 0.000 0.000 0.203 80 R C 0.860 177.144 176.300 -0.027 0.000 1.010 80 R CA -0.021 56.056 56.100 -0.038 0.000 1.008 80 R CB -0.017 30.261 30.300 -0.036 0.000 0.923 80 R HN 0.167 nan 8.270 nan 0.000 0.469 81 N N 0.600 119.281 118.700 -0.031 0.000 2.411 81 N HA 0.047 4.787 4.740 0.000 0.000 0.259 81 N C 0.511 176.019 175.510 -0.003 0.000 1.103 81 N CA 0.181 53.221 53.050 -0.016 0.000 0.954 81 N CB 1.555 40.032 38.487 -0.017 0.000 1.085 81 N HN 0.126 nan 8.380 nan 0.000 0.485 82 A N 4.699 127.520 122.820 0.002 0.000 2.084 82 A HA -0.170 4.150 4.320 0.000 0.000 0.221 82 A C 1.875 179.468 177.584 0.015 0.000 1.161 82 A CA 1.460 53.502 52.037 0.009 0.000 0.653 82 A CB -0.050 18.954 19.000 0.007 0.000 0.802 82 A HN 0.794 nan 8.150 nan 0.000 0.457 83 K N -0.914 119.496 120.400 0.016 0.000 2.202 83 K HA 0.239 4.560 4.320 0.000 0.000 0.201 83 K C 1.721 178.340 176.600 0.031 0.000 1.051 83 K CA 0.678 56.979 56.287 0.024 0.000 0.977 83 K CB -0.140 32.377 32.500 0.027 0.000 0.792 83 K HN 0.429 nan 8.250 nan 0.000 0.469 84 L N 1.429 122.667 121.223 0.026 0.000 2.068 84 L HA -0.076 4.265 4.340 0.000 0.000 0.204 84 L C 2.569 179.479 176.870 0.066 0.000 1.076 84 L CA 1.034 55.895 54.840 0.035 0.000 0.753 84 L CB -0.496 41.566 42.059 0.004 0.000 0.910 84 L HN 0.119 nan 8.230 nan 0.000 0.439 85 K N 1.014 121.441 120.400 0.045 0.000 2.015 85 K HA -0.207 4.113 4.320 0.000 0.000 0.220 85 K C -0.570 176.106 176.600 0.127 0.000 1.055 85 K CA 2.302 58.636 56.287 0.079 0.000 0.951 85 K CB -1.272 31.252 32.500 0.041 0.000 0.725 85 K HN 0.104 nan 8.250 nan 0.000 0.449 86 P HA -0.176 nan 4.420 nan 0.000 0.216 86 P C 1.520 178.866 177.300 0.076 0.000 1.153 86 P CA 1.366 64.506 63.100 0.067 0.000 0.858 86 P CB -0.114 31.609 31.700 0.039 0.000 0.789 87 V N -1.514 118.450 119.914 0.084 0.000 2.358 87 V HA -0.257 3.863 4.120 0.000 0.000 0.246 87 V C 2.439 178.608 176.094 0.124 0.000 1.047 87 V CA 1.659 64.009 62.300 0.082 0.000 1.035 87 V CB -1.500 30.360 31.823 0.062 0.000 0.658 87 V HN 0.016 nan 8.190 nan 0.000 0.452 88 Y N 1.968 122.285 120.300 0.028 0.000 2.036 88 Y HA -0.308 4.243 4.550 0.001 0.000 0.273 88 Y C 2.619 178.541 175.900 0.036 0.000 1.135 88 Y CA 2.274 60.395 58.100 0.034 0.000 1.106 88 Y CB -0.538 37.935 38.460 0.022 0.000 0.976 88 Y HN 0.327 nan 8.280 nan 0.000 0.483 89 D N -0.243 120.230 120.400 0.122 0.000 2.220 89 D HA -0.260 4.380 4.640 0.000 0.000 0.198 89 D C 2.266 178.535 176.300 -0.051 0.000 1.001 89 D CA 1.909 55.912 54.000 0.005 0.000 0.875 89 D CB -0.685 40.167 40.800 0.088 0.000 0.921 89 D HN 0.526 nan 8.370 nan 0.000 0.454 90 S N 0.045 115.739 115.700 -0.010 0.000 2.414 90 S HA -0.041 4.429 4.470 0.000 0.000 0.227 90 S C 1.256 175.860 174.600 0.007 0.000 1.022 90 S CA -0.106 58.097 58.200 0.005 0.000 0.958 90 S CB -0.341 62.876 63.200 0.028 0.000 0.797 90 S HN 0.150 nan 8.310 nan 0.000 0.493 91 L N 2.878 124.082 121.223 -0.032 0.000 2.461 91 L HA 0.263 4.604 4.340 0.000 0.000 0.272 91 L C 0.335 177.136 176.870 -0.115 0.000 1.197 91 L CA -0.381 54.441 54.840 -0.030 0.000 0.836 91 L CB 0.243 42.280 42.059 -0.037 0.000 1.105 91 L HN 0.465 nan 8.230 nan 0.000 0.477 92 D N 1.048 121.399 120.400 -0.082 0.000 2.354 92 D HA 0.315 4.955 4.640 0.000 0.000 0.247 92 D C 0.922 177.134 176.300 -0.145 0.000 1.138 92 D CA -0.031 53.906 54.000 -0.106 0.000 0.958 92 D CB 1.101 41.846 40.800 -0.091 0.000 1.144 92 D HN 0.541 nan 8.370 nan 0.000 0.458 93 A N 0.874 123.623 122.820 -0.118 0.000 1.881 93 A HA -0.254 4.066 4.320 0.000 0.000 0.219 93 A C 2.235 179.747 177.584 -0.119 0.000 1.215 93 A CA 2.478 54.462 52.037 -0.088 0.000 0.648 93 A CB -1.395 17.592 19.000 -0.021 0.000 0.832 93 A HN 0.486 nan 8.150 nan 0.000 0.455 94 V N 0.065 119.847 119.914 -0.219 0.000 2.255 94 V HA -0.317 3.804 4.120 0.000 0.000 0.247 94 V C 2.699 178.544 176.094 -0.415 0.000 1.051 94 V CA 2.403 64.418 62.300 -0.475 0.000 1.018 94 V CB -0.878 30.521 31.823 -0.707 0.000 0.641 94 V HN 0.536 nan 8.190 nan 0.000 0.445 95 R N -0.299 120.032 120.500 -0.281 0.000 2.105 95 R HA -0.152 4.189 4.340 0.000 0.000 0.239 95 R C 2.488 178.791 176.300 0.005 0.000 1.135 95 R CA 1.469 57.498 56.100 -0.119 0.000 0.967 95 R CB -0.450 29.813 30.300 -0.062 0.000 0.861 95 R HN 0.508 nan 8.270 nan 0.000 0.442 96 R N 0.420 120.891 120.500 -0.049 0.000 2.105 96 R HA -0.132 4.209 4.340 0.000 0.000 0.239 96 R C 2.378 178.725 176.300 0.078 0.000 1.135 96 R CA 1.441 57.556 56.100 0.026 0.000 0.967 96 R CB -0.461 29.761 30.300 -0.130 0.000 0.861 96 R HN 0.222 nan 8.270 nan 0.000 0.442 97 A N 1.336 124.146 122.820 -0.017 0.000 1.892 97 A HA -0.206 4.114 4.320 0.000 0.000 0.218 97 A C 2.396 179.934 177.584 -0.076 0.000 1.188 97 A CA 1.942 53.973 52.037 -0.010 0.000 0.631 97 A CB -0.801 18.253 19.000 0.090 0.000 0.822 97 A HN 0.429 nan 8.150 nan 0.000 0.447 98 A N -1.095 121.594 122.820 -0.218 0.000 1.972 98 A HA -0.010 4.310 4.320 0.000 0.000 0.219 98 A C 2.111 179.572 177.584 -0.205 0.000 1.169 98 A CA 1.733 53.508 52.037 -0.436 0.000 0.635 98 A CB -0.489 17.782 19.000 -1.214 0.000 0.810 98 A HN 0.587 nan 8.150 nan 0.000 0.446 99 L N -0.175 121.096 121.223 0.080 0.000 2.072 99 L HA -0.014 4.326 4.340 0.000 0.000 0.205 99 L C 2.212 179.122 176.870 0.067 0.000 1.079 99 L CA 1.556 56.516 54.840 0.201 0.000 0.752 99 L CB -0.424 41.805 42.059 0.282 0.000 0.906 99 L HN 0.428 nan 8.230 nan 0.000 0.436 100 I N -0.285 120.316 120.570 0.051 0.000 2.226 100 I HA -0.301 3.869 4.170 0.000 0.000 0.245 100 I C 2.361 178.490 176.117 0.019 0.000 1.100 100 I CA 1.376 62.683 61.300 0.011 0.000 1.374 100 I CB -0.676 37.305 38.000 -0.031 0.000 1.057 100 I HN 0.419 nan 8.210 nan 0.000 0.413 101 N N 1.332 120.020 118.700 -0.020 0.000 2.104 101 N HA -0.221 4.519 4.740 0.000 0.000 0.190 101 N C 1.924 177.469 175.510 0.059 0.000 1.024 101 N CA 1.792 54.839 53.050 -0.006 0.000 0.853 101 N CB -0.104 38.379 38.487 -0.007 0.000 1.008 101 N HN 0.302 nan 8.380 nan 0.000 0.424 102 M N -0.047 119.535 119.600 -0.031 0.000 2.059 102 M HA -0.140 4.340 4.480 0.000 0.000 0.259 102 M C 2.164 178.394 176.300 -0.116 0.000 1.072 102 M CA 1.280 56.471 55.300 -0.180 0.000 1.117 102 M CB -0.118 32.273 32.600 -0.349 0.000 1.320 102 M HN -0.065 nan 8.290 nan 0.000 0.408 103 V N -0.078 119.798 119.914 -0.063 0.000 2.469 103 V HA -0.289 3.832 4.120 0.000 0.000 0.251 103 V C 2.083 178.205 176.094 0.046 0.000 1.064 103 V CA 1.823 64.104 62.300 -0.031 0.000 1.066 103 V CB -0.949 30.857 31.823 -0.028 0.000 0.667 103 V HN 0.470 nan 8.190 nan 0.000 0.461 104 F N 0.519 120.439 119.950 -0.051 0.000 2.325 104 F HA -0.107 4.420 4.527 0.000 0.000 0.299 104 F C 2.357 178.169 175.800 0.021 0.000 1.090 104 F CA 2.004 59.998 58.000 -0.009 0.000 1.392 104 F CB -0.140 38.864 39.000 0.007 0.000 1.053 104 F HN 0.165 nan 8.300 nan 0.000 0.521 105 Q N 0.119 120.103 119.800 0.307 0.000 2.061 105 Q HA -0.087 4.253 4.340 0.000 0.000 0.195 105 Q C 2.007 178.062 176.000 0.092 0.000 0.967 105 Q CA 1.654 57.600 55.803 0.238 0.000 0.829 105 Q CB -0.063 28.825 28.738 0.249 0.000 0.900 105 Q HN 0.564 nan 8.270 nan 0.000 0.450 106 M N -1.932 117.674 119.600 0.011 0.000 2.333 106 M HA 0.396 4.876 4.480 0.000 0.000 0.257 106 M C 0.387 176.677 176.300 -0.018 0.000 1.078 106 M CA 0.613 55.913 55.300 -0.000 0.000 1.005 106 M CB 1.252 33.841 32.600 -0.017 0.000 1.444 106 M HN 0.142 nan 8.290 nan 0.000 0.496 107 G N 2.238 111.015 108.800 -0.038 0.000 2.712 107 G HA2 -0.217 3.743 3.960 0.000 0.000 0.686 107 G HA3 -0.217 3.743 3.960 0.000 0.000 0.686 107 G C 0.038 174.916 174.900 -0.038 0.000 1.321 107 G CA 0.067 45.140 45.100 -0.045 0.000 0.813 107 G HN 0.588 nan 8.290 nan 0.000 0.599 108 E N -0.171 120.006 120.200 -0.038 0.000 2.086 108 E HA -0.227 4.124 4.350 0.000 0.000 0.200 108 E C 2.362 178.957 176.600 -0.009 0.000 1.012 108 E CA 2.564 58.945 56.400 -0.031 0.000 0.812 108 E CB -0.364 29.315 29.700 -0.034 0.000 0.743 108 E HN 0.671 nan 8.360 nan 0.000 0.453 109 T N 0.116 114.669 114.554 -0.001 0.000 2.643 109 T HA -0.124 4.226 4.350 0.000 0.000 0.264 109 T C 1.841 176.571 174.700 0.052 0.000 1.045 109 T CA 1.498 63.609 62.100 0.019 0.000 1.155 109 T CB -1.001 67.874 68.868 0.012 0.000 0.863 109 T HN 0.459 nan 8.240 nan 0.000 0.420 110 G N 1.399 110.233 108.800 0.058 0.000 2.513 110 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 110 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 110 G C 1.718 176.751 174.900 0.223 0.000 1.160 110 G CA 1.351 46.526 45.100 0.126 0.000 0.767 110 G HN 0.460 nan 8.290 nan 0.000 0.571 111 V N 1.529 121.483 119.914 0.067 0.000 2.358 111 V HA -0.081 4.040 4.120 0.000 0.000 0.246 111 V C 3.298 179.470 176.094 0.131 0.000 1.047 111 V CA 1.853 64.135 62.300 -0.029 0.000 1.035 111 V CB -1.019 30.688 31.823 -0.194 0.000 0.658 111 V HN 0.485 nan 8.190 nan 0.000 0.452 112 A N 0.744 123.617 122.820 0.088 0.000 2.131 112 A HA -0.072 4.248 4.320 0.000 0.000 0.220 112 A C 2.202 179.858 177.584 0.120 0.000 1.158 112 A CA 1.651 53.738 52.037 0.082 0.000 0.665 112 A CB -0.884 18.141 19.000 0.042 0.000 0.795 112 A HN 0.578 nan 8.150 nan 0.000 0.460 113 G N -2.254 106.650 108.800 0.173 0.000 2.920 113 G HA2 0.185 4.146 3.960 0.000 0.000 0.208 113 G HA3 0.185 4.146 3.960 0.000 0.000 0.208 113 G C 0.319 175.273 174.900 0.089 0.000 1.159 113 G CA -0.113 45.052 45.100 0.109 0.000 0.784 113 G HN 0.365 nan 8.290 nan 0.000 0.535 114 F N 2.334 122.279 119.950 -0.008 0.000 2.913 114 F HA 0.210 4.737 4.527 0.000 0.000 0.306 114 F C 2.052 177.848 175.800 -0.007 0.000 1.205 114 F CA -0.471 57.528 58.000 -0.002 0.000 1.359 114 F CB -0.666 38.327 39.000 -0.012 0.000 1.260 114 F HN -0.057 nan 8.300 nan 0.000 0.545 115 T N -0.142 114.468 114.554 0.092 0.000 2.493 115 T HA -0.373 3.977 4.350 0.000 0.000 0.256 115 T C 1.853 176.579 174.700 0.044 0.000 1.195 115 T CA 2.483 64.614 62.100 0.051 0.000 1.183 115 T CB -0.482 68.396 68.868 0.016 0.000 0.863 115 T HN 0.454 nan 8.240 nan 0.000 0.418 116 N N 0.963 119.678 118.700 0.025 0.000 2.069 116 N HA -0.099 4.642 4.740 0.000 0.000 0.191 116 N C 2.245 177.774 175.510 0.032 0.000 1.031 116 N CA 1.502 54.561 53.050 0.016 0.000 0.852 116 N CB -0.283 38.206 38.487 0.002 0.000 1.018 116 N HN 0.282 nan 8.380 nan 0.000 0.423 117 S N 1.083 116.832 115.700 0.081 0.000 2.356 117 S HA -0.075 4.395 4.470 0.000 0.000 0.223 117 S C 1.989 176.606 174.600 0.029 0.000 1.032 117 S CA 0.819 59.076 58.200 0.095 0.000 1.005 117 S CB -0.497 62.847 63.200 0.239 0.000 0.867 117 S HN 0.224 nan 8.310 nan 0.000 0.449 118 L N 1.040 122.298 121.223 0.057 0.000 2.042 118 L HA -0.170 4.170 4.340 0.000 0.000 0.210 118 L C 2.926 179.788 176.870 -0.013 0.000 1.076 118 L CA 1.422 56.269 54.840 0.012 0.000 0.749 118 L CB -0.439 41.650 42.059 0.049 0.000 0.893 118 L HN 0.298 nan 8.230 nan 0.000 0.432 119 R N 0.251 120.747 120.500 -0.006 0.000 2.070 119 R HA -0.191 4.149 4.340 0.000 0.000 0.232 119 R C 2.393 178.656 176.300 -0.061 0.000 1.138 119 R CA 1.831 57.914 56.100 -0.028 0.000 0.936 119 R CB -0.266 30.021 30.300 -0.022 0.000 0.839 119 R HN 0.256 nan 8.270 nan 0.000 0.429 120 M N 0.619 120.182 119.600 -0.060 0.000 2.143 120 M HA -0.250 4.231 4.480 0.000 0.000 0.258 120 M C 2.302 178.511 176.300 -0.151 0.000 1.071 120 M CA 1.663 56.904 55.300 -0.098 0.000 1.088 120 M CB -0.348 32.219 32.600 -0.055 0.000 1.360 120 M HN 0.226 nan 8.290 nan 0.000 0.404 121 L N -0.580 120.585 121.223 -0.097 0.000 2.093 121 L HA -0.207 4.133 4.340 0.000 0.000 0.208 121 L C 2.676 179.505 176.870 -0.068 0.000 1.085 121 L CA 1.301 56.113 54.840 -0.047 0.000 0.755 121 L CB -0.484 41.508 42.059 -0.111 0.000 0.904 121 L HN 0.408 nan 8.230 nan 0.000 0.435 122 Q N -0.359 119.396 119.800 -0.075 0.000 2.172 122 Q HA -0.221 4.120 4.340 0.000 0.000 0.200 122 Q C 1.870 177.793 176.000 -0.129 0.000 0.964 122 Q CA 1.194 56.959 55.803 -0.063 0.000 0.855 122 Q CB 0.200 28.918 28.738 -0.033 0.000 0.918 122 Q HN 0.506 nan 8.270 nan 0.000 0.444 123 Q N -0.381 119.306 119.800 -0.188 0.000 2.444 123 Q HA 0.012 4.352 4.340 0.000 0.000 0.206 123 Q C -0.215 175.535 176.000 -0.415 0.000 0.948 123 Q CA 0.225 55.890 55.803 -0.230 0.000 0.946 123 Q CB 0.589 29.218 28.738 -0.182 0.000 1.027 123 Q HN 0.115 nan 8.270 nan 0.000 0.513 124 K N -0.818 119.180 120.400 -0.671 0.000 3.446 124 K HA -0.214 4.106 4.320 0.000 0.000 0.312 124 K C -0.538 175.012 176.600 -1.751 0.000 1.329 124 K CA 0.713 56.072 56.287 -1.547 0.000 0.935 124 K CB -1.387 30.563 32.500 -0.917 0.000 1.281 124 K HN 0.335 nan 8.250 nan 0.000 0.457 125 R N 0.810 120.801 120.500 -0.848 0.000 4.886 125 R HA 0.008 4.348 4.340 0.000 0.000 0.181 125 R C 1.141 177.305 176.300 -0.227 0.000 1.989 125 R CA 0.085 55.900 56.100 -0.475 0.000 1.623 125 R CB -0.705 29.449 30.300 -0.244 0.000 1.383 125 R HN 0.275 nan 8.270 nan 0.000 0.847 126 W N 0.865 122.153 121.300 -0.021 0.000 2.287 126 W HA -0.377 4.283 4.660 0.000 0.000 0.341 126 W C 1.569 178.095 176.519 0.012 0.000 1.361 126 W CA 1.086 58.431 57.345 -0.001 0.000 1.241 126 W CB -0.453 29.017 29.460 0.017 0.000 1.120 126 W HN 0.361 nan 8.180 nan 0.000 0.468 127 D N -0.240 120.321 120.400 0.268 0.000 2.108 127 D HA -0.239 4.401 4.640 0.000 0.000 0.190 127 D C 1.951 178.309 176.300 0.097 0.000 0.995 127 D CA 2.023 56.114 54.000 0.152 0.000 0.834 127 D CB -0.536 40.324 40.800 0.101 0.000 0.967 127 D HN 0.173 nan 8.370 nan 0.000 0.446 128 E N -0.351 119.879 120.200 0.050 0.000 2.171 128 E HA -0.255 4.096 4.350 0.000 0.000 0.197 128 E C 1.918 178.543 176.600 0.042 0.000 0.997 128 E CA 0.947 57.362 56.400 0.025 0.000 0.810 128 E CB -0.050 29.644 29.700 -0.009 0.000 0.738 128 E HN 0.280 nan 8.360 nan 0.000 0.467 129 A N 0.999 123.855 122.820 0.061 0.000 1.872 129 A HA 0.007 4.327 4.320 0.000 0.000 0.214 129 A C 2.314 179.972 177.584 0.123 0.000 1.187 129 A CA 1.406 53.486 52.037 0.072 0.000 0.614 129 A CB -0.518 18.515 19.000 0.054 0.000 0.826 129 A HN 0.312 nan 8.150 nan 0.000 0.442 130 A N -0.737 122.180 122.820 0.162 0.000 2.225 130 A HA 0.173 4.493 4.320 0.000 0.000 0.215 130 A C 1.898 179.540 177.584 0.097 0.000 1.164 130 A CA 1.554 53.701 52.037 0.183 0.000 0.710 130 A CB -0.448 18.673 19.000 0.201 0.000 0.780 130 A HN 0.353 nan 8.150 nan 0.000 0.473 131 V N -0.577 119.377 119.914 0.067 0.000 2.672 131 V HA -0.065 4.055 4.120 0.000 0.000 0.242 131 V C 2.189 178.291 176.094 0.013 0.000 1.059 131 V CA 1.506 63.815 62.300 0.015 0.000 1.081 131 V CB -0.631 31.200 31.823 0.013 0.000 0.752 131 V HN 0.505 nan 8.190 nan 0.000 0.472 132 N N 0.566 119.298 118.700 0.054 0.000 2.142 132 N HA -0.046 4.695 4.740 0.000 0.000 0.186 132 N C 1.765 177.355 175.510 0.134 0.000 1.023 132 N CA 1.293 54.385 53.050 0.070 0.000 0.852 132 N CB -0.318 38.213 38.487 0.074 0.000 0.998 132 N HN 0.327 nan 8.380 nan 0.000 0.424 133 L N 0.152 121.506 121.223 0.218 0.000 2.043 133 L HA -0.175 4.165 4.340 0.000 0.000 0.212 133 L C 1.946 178.983 176.870 0.278 0.000 1.075 133 L CA 1.353 56.440 54.840 0.411 0.000 0.752 133 L CB -0.604 41.760 42.059 0.507 0.000 0.891 133 L HN 0.165 nan 8.230 nan 0.000 0.432 134 A N -0.243 122.564 122.820 -0.022 0.000 2.259 134 A HA -0.148 4.172 4.320 0.000 0.000 0.212 134 A C 1.807 179.224 177.584 -0.278 0.000 1.178 134 A CA 1.169 52.931 52.037 -0.459 0.000 0.734 134 A CB -0.360 18.297 19.000 -0.571 0.000 0.774 134 A HN 0.448 nan 8.150 nan 0.000 0.481 135 K N 0.336 120.726 120.400 -0.018 0.000 2.374 135 K HA 0.121 4.441 4.320 0.000 0.000 0.202 135 K C 0.311 176.974 176.600 0.106 0.000 1.040 135 K CA 0.337 56.641 56.287 0.028 0.000 1.085 135 K CB 0.643 33.149 32.500 0.011 0.000 0.873 135 K HN 0.461 nan 8.250 nan 0.000 0.539 136 S N 0.616 116.444 115.700 0.213 0.000 2.614 136 S HA 0.228 4.698 4.470 0.000 0.000 0.265 136 S C 1.047 175.817 174.600 0.284 0.000 1.303 136 S CA -0.856 57.507 58.200 0.272 0.000 1.000 136 S CB 1.169 64.691 63.200 0.538 0.000 0.935 136 S HN 0.103 nan 8.310 nan 0.000 0.551 137 R N -0.519 120.131 120.500 0.251 0.000 2.189 137 R HA -0.058 4.283 4.340 0.000 0.000 0.218 137 R C 1.769 178.249 176.300 0.301 0.000 1.074 137 R CA 0.783 57.014 56.100 0.217 0.000 0.991 137 R CB -0.547 29.849 30.300 0.160 0.000 0.883 137 R HN 0.867 nan 8.270 nan 0.000 0.457 138 W N 1.519 122.955 121.300 0.228 0.000 2.332 138 W HA -0.281 4.379 4.660 0.000 0.000 0.321 138 W C 1.995 178.639 176.519 0.208 0.000 1.219 138 W CA 1.081 58.572 57.345 0.244 0.000 1.277 138 W CB -1.049 28.629 29.460 0.364 0.000 1.161 138 W HN 0.067 nan 8.180 nan 0.000 0.476 139 Y N 1.932 122.154 120.300 -0.130 0.000 2.207 139 Y HA -0.294 4.256 4.550 0.001 0.000 0.287 139 Y C 2.684 178.482 175.900 -0.170 0.000 1.156 139 Y CA 2.575 60.453 58.100 -0.370 0.000 1.182 139 Y CB -1.050 37.289 38.460 -0.202 0.000 0.979 139 Y HN 0.071 nan 8.280 nan 0.000 0.521 140 N N 0.324 119.061 118.700 0.061 0.000 2.006 140 N HA -0.245 4.496 4.740 0.000 0.000 0.196 140 N C 1.721 177.191 175.510 -0.065 0.000 1.057 140 N CA 2.335 55.397 53.050 0.020 0.000 0.853 140 N CB -0.302 38.237 38.487 0.087 0.000 1.051 140 N HN 0.503 nan 8.380 nan 0.000 0.423 141 Q N -0.843 118.952 119.800 -0.009 0.000 2.084 141 Q HA -0.047 4.293 4.340 0.000 0.000 0.202 141 Q C 0.770 176.733 176.000 -0.061 0.000 0.978 141 Q CA 1.664 57.462 55.803 -0.009 0.000 0.844 141 Q CB -0.021 28.753 28.738 0.059 0.000 0.898 141 Q HN 0.506 nan 8.270 nan 0.000 0.426 142 T N -3.086 111.399 114.554 -0.116 0.000 3.416 142 T HA 0.285 4.635 4.350 0.000 0.000 0.245 142 T C -2.362 172.117 174.700 -0.369 0.000 1.081 142 T CA -1.669 60.337 62.100 -0.157 0.000 1.190 142 T CB 0.641 69.501 68.868 -0.014 0.000 1.068 142 T HN -0.076 nan 8.240 nan 0.000 0.580 143 P HA -0.207 nan 4.420 nan 0.000 0.218 143 P C 1.381 178.319 177.300 -0.602 0.000 1.154 143 P CA 1.438 64.072 63.100 -0.777 0.000 0.872 143 P CB 0.118 31.491 31.700 -0.545 0.000 0.790 144 N N -0.400 118.102 118.700 -0.329 0.000 2.080 144 N HA -0.151 4.589 4.740 0.000 0.000 0.189 144 N C 1.975 177.376 175.510 -0.182 0.000 1.036 144 N CA 1.146 54.067 53.050 -0.214 0.000 0.846 144 N CB -0.731 37.675 38.487 -0.134 0.000 1.015 144 N HN 0.107 nan 8.380 nan 0.000 0.423 145 R N 1.535 121.951 120.500 -0.141 0.000 2.096 145 R HA 0.001 4.342 4.340 0.000 0.000 0.235 145 R C 2.063 178.320 176.300 -0.071 0.000 1.127 145 R CA 1.558 57.632 56.100 -0.044 0.000 0.968 145 R CB -0.619 29.720 30.300 0.065 0.000 0.861 145 R HN 0.197 nan 8.270 nan 0.000 0.440 146 A N 0.777 123.400 122.820 -0.329 0.000 1.865 146 A HA -0.204 4.117 4.320 0.000 0.000 0.217 146 A C 2.130 179.593 177.584 -0.202 0.000 1.191 146 A CA 1.947 53.603 52.037 -0.635 0.000 0.623 146 A CB -0.678 17.677 19.000 -1.075 0.000 0.826 146 A HN 0.364 nan 8.150 nan 0.000 0.444 147 K N -0.337 120.005 120.400 -0.097 0.000 2.044 147 K HA -0.152 4.168 4.320 0.000 0.000 0.210 147 K C 2.202 178.811 176.600 0.016 0.000 1.049 147 K CA 1.925 58.253 56.287 0.068 0.000 0.927 147 K CB -0.279 32.242 32.500 0.035 0.000 0.713 147 K HN 0.423 nan 8.250 nan 0.000 0.443 148 R N -0.624 119.843 120.500 -0.054 0.000 2.096 148 R HA -0.090 4.250 4.340 0.000 0.000 0.235 148 R C 2.094 178.425 176.300 0.051 0.000 1.127 148 R CA 1.392 57.430 56.100 -0.102 0.000 0.968 148 R CB -0.213 29.887 30.300 -0.333 0.000 0.861 148 R HN 0.042 nan 8.270 nan 0.000 0.440 149 V N 0.657 120.646 119.914 0.125 0.000 2.270 149 V HA -0.242 3.878 4.120 0.000 0.000 0.245 149 V C 2.098 178.205 176.094 0.023 0.000 1.043 149 V CA 1.785 64.168 62.300 0.138 0.000 1.014 149 V CB -0.310 31.757 31.823 0.406 0.000 0.645 149 V HN 0.243 nan 8.190 nan 0.000 0.447 150 I N 0.150 120.846 120.570 0.210 0.000 2.127 150 I HA -0.270 3.900 4.170 0.000 0.000 0.241 150 I C 2.576 178.801 176.117 0.179 0.000 1.075 150 I CA 2.130 63.611 61.300 0.302 0.000 1.334 150 I CB -0.871 37.286 38.000 0.262 0.000 1.040 150 I HN 0.313 nan 8.210 nan 0.000 0.405 151 T N -0.179 114.430 114.554 0.092 0.000 2.624 151 T HA -0.267 4.084 4.350 0.000 0.000 0.268 151 T C 1.858 176.555 174.700 -0.005 0.000 1.041 151 T CA 2.304 64.432 62.100 0.047 0.000 1.159 151 T CB -0.811 68.072 68.868 0.026 0.000 0.863 151 T HN 0.389 nan 8.240 nan 0.000 0.434 152 T N 1.332 115.853 114.554 -0.055 0.000 2.897 152 T HA -0.035 4.315 4.350 0.000 0.000 0.271 152 T C 1.446 176.012 174.700 -0.224 0.000 1.084 152 T CA 0.841 62.825 62.100 -0.193 0.000 1.123 152 T CB -0.364 68.355 68.868 -0.249 0.000 0.865 152 T HN 0.226 nan 8.240 nan 0.000 0.496 153 F N 1.841 121.725 119.950 -0.109 0.000 2.147 153 F HA 0.145 4.672 4.527 0.000 0.000 0.291 153 F C 2.300 177.963 175.800 -0.228 0.000 1.093 153 F CA 0.432 58.340 58.000 -0.154 0.000 1.263 153 F CB -0.512 38.508 39.000 0.033 0.000 1.036 153 F HN 0.113 nan 8.300 nan 0.000 0.481 154 R N 0.124 120.710 120.500 0.144 0.000 2.328 154 R HA 0.060 4.400 4.340 0.000 0.000 0.206 154 R C 0.782 177.067 176.300 -0.025 0.000 0.990 154 R CA 1.393 57.555 56.100 0.104 0.000 1.085 154 R CB -0.766 29.622 30.300 0.147 0.000 0.998 154 R HN 0.442 nan 8.270 nan 0.000 0.484 155 T N -5.595 108.869 114.554 -0.149 0.000 3.336 155 T HA 0.207 4.558 4.350 0.000 0.000 0.273 155 T C 1.256 175.790 174.700 -0.276 0.000 0.932 155 T CA 0.489 62.492 62.100 -0.162 0.000 0.995 155 T CB 0.223 69.038 68.868 -0.090 0.000 1.213 155 T HN 0.272 nan 8.240 nan 0.000 0.502 156 G N 2.013 110.603 108.800 -0.350 0.000 2.198 156 G HA2 -0.130 3.830 3.960 0.000 0.000 0.257 156 G HA3 -0.130 3.830 3.960 0.000 0.000 0.257 156 G C 0.199 174.866 174.900 -0.390 0.000 1.042 156 G CA 1.011 45.861 45.100 -0.416 0.000 0.791 156 G HN 1.389 nan 8.290 nan 0.000 0.502 157 T N -4.896 109.441 114.554 -0.363 0.000 2.645 157 T HA 0.635 4.985 4.350 0.000 0.000 0.273 157 T C 0.389 174.851 174.700 -0.397 0.000 0.960 157 T CA -0.358 61.538 62.100 -0.339 0.000 1.051 157 T CB 1.224 70.019 68.868 -0.121 0.000 1.366 157 T HN 0.299 nan 8.240 nan 0.000 0.536 158 W N 0.032 121.341 121.300 0.015 0.000 2.991 158 W HA 0.282 4.942 4.660 0.000 0.000 0.391 158 W C 0.799 177.388 176.519 0.115 0.000 1.054 158 W CA -0.570 56.815 57.345 0.066 0.000 1.856 158 W CB 0.334 29.810 29.460 0.027 0.000 1.132 158 W HN 0.666 nan 8.180 nan 0.000 0.601 159 D N 0.855 121.393 120.400 0.229 0.000 2.228 159 D HA -0.205 4.435 4.640 0.000 0.000 0.203 159 D C 2.189 178.568 176.300 0.132 0.000 0.988 159 D CA 1.613 55.702 54.000 0.148 0.000 0.864 159 D CB -0.306 40.537 40.800 0.071 0.000 0.928 159 D HN 0.186 nan 8.370 nan 0.000 0.469 160 A N -0.541 122.374 122.820 0.158 0.000 2.014 160 A HA -0.123 4.197 4.320 0.000 0.000 0.218 160 A C 1.308 178.815 177.584 -0.128 0.000 1.163 160 A CA 0.752 52.786 52.037 -0.004 0.000 0.652 160 A CB -0.513 18.442 19.000 -0.075 0.000 0.808 160 A HN 0.263 nan 8.150 nan 0.000 0.449 161 Y N 0.389 120.773 120.300 0.140 0.000 2.457 161 Y HA 0.112 4.663 4.550 0.000 0.000 0.263 161 Y C 1.896 177.843 175.900 0.078 0.000 1.164 161 Y CA -0.245 57.925 58.100 0.116 0.000 1.274 161 Y CB 0.212 38.746 38.460 0.123 0.000 1.097 161 Y HN 0.192 nan 8.280 nan 0.000 0.523 162 K N 0.454 120.962 120.400 0.179 0.000 1.968 162 K HA -0.177 4.143 4.320 0.000 0.000 0.222 162 K C 1.332 177.949 176.600 0.028 0.000 1.043 162 K CA 1.425 57.772 56.287 0.099 0.000 0.991 162 K CB -0.743 31.804 32.500 0.080 0.000 0.744 162 K HN 0.245 nan 8.250 nan 0.000 0.445 163 N N 1.338 120.029 118.700 -0.014 0.000 2.247 163 N HA -0.168 4.572 4.740 0.000 0.000 0.189 163 N C 2.003 177.478 175.510 -0.058 0.000 1.009 163 N CA 1.084 54.082 53.050 -0.086 0.000 0.872 163 N CB -0.463 38.001 38.487 -0.037 0.000 0.980 163 N HN 0.184 nan 8.380 nan 0.000 0.436 164 L N 1.040 122.276 121.223 0.021 0.000 2.007 164 L HA -0.102 4.238 4.340 0.000 0.000 0.205 164 L C 2.537 179.534 176.870 0.212 0.000 1.073 164 L CA 1.209 56.104 54.840 0.091 0.000 0.744 164 L CB -0.600 41.582 42.059 0.205 0.000 0.898 164 L HN 0.181 nan 8.230 nan 0.000 0.435 165 E N -0.025 120.304 120.200 0.216 0.000 2.065 165 E HA -0.286 4.065 4.350 0.000 0.000 0.201 165 E C 2.029 178.679 176.600 0.083 0.000 1.016 165 E CA 2.347 58.849 56.400 0.171 0.000 0.818 165 E CB -0.142 29.604 29.700 0.076 0.000 0.749 165 E HN 0.394 nan 8.360 nan 0.000 0.453 166 T N -0.357 114.188 114.554 -0.015 0.000 2.699 166 T HA -0.230 4.121 4.350 0.000 0.000 0.268 166 T C 0.533 175.158 174.700 -0.125 0.000 1.036 166 T CA 1.434 63.463 62.100 -0.119 0.000 1.147 166 T CB -0.357 68.344 68.868 -0.279 0.000 0.862 166 T HN 0.279 nan 8.240 nan 0.000 0.446 167 Y N 0.872 121.032 120.300 -0.234 0.000 2.821 167 Y HA 0.319 4.869 4.550 0.000 0.000 0.331 167 Y C -0.152 175.505 175.900 -0.405 0.000 1.251 167 Y CA -0.573 57.401 58.100 -0.210 0.000 1.494 167 Y CB -0.063 38.333 38.460 -0.106 0.000 1.493 167 Y HN 0.167 nan 8.280 nan 0.000 0.496 168 Y N -0.898 119.351 120.300 -0.085 0.000 2.654 168 Y HA 0.000 4.551 4.550 0.000 0.000 0.320 168 Y C 0.464 176.287 175.900 -0.129 0.000 0.898 168 Y CA -0.320 57.738 58.100 -0.070 0.000 0.889 168 Y CB 0.232 38.696 38.460 0.007 0.000 1.409 168 Y HN 0.127 nan 8.280 nan 0.000 0.562 169 T N 2.563 117.121 114.554 0.006 0.000 2.925 169 T HA 0.386 4.736 4.350 0.000 0.000 0.285 169 T C 0.906 175.546 174.700 -0.101 0.000 1.021 169 T CA 0.175 62.253 62.100 -0.037 0.000 1.042 169 T CB 1.581 70.440 68.868 -0.015 0.000 1.037 169 T HN 0.203 nan 8.240 nan 0.000 0.481 170 I N 0.756 121.277 120.570 -0.083 0.000 3.700 170 I HA -0.337 3.833 4.170 0.000 0.000 0.171 170 I C 1.819 177.855 176.117 -0.135 0.000 0.373 170 I CA 1.766 63.020 61.300 -0.077 0.000 1.250 170 I CB -1.624 36.356 38.000 -0.034 0.000 1.079 170 I HN 1.039 nan 8.210 nan 0.000 0.249 171 G N 1.272 109.895 108.800 -0.294 0.000 3.515 171 G HA2 -0.450 3.510 3.960 0.000 0.000 0.339 171 G HA3 -0.450 3.510 3.960 0.000 0.000 0.339 171 G C 1.259 175.996 174.900 -0.272 0.000 1.554 171 G CA 1.807 46.566 45.100 -0.567 0.000 1.684 171 G HN 0.537 nan 8.290 nan 0.000 1.168 172 I N 1.006 121.486 120.570 -0.150 0.000 2.195 172 I HA -0.320 3.850 4.170 0.000 0.000 0.232 172 I C 3.179 179.280 176.117 -0.027 0.000 0.986 172 I CA 2.289 63.551 61.300 -0.062 0.000 1.283 172 I CB -0.974 36.998 38.000 -0.046 0.000 0.990 172 I HN 0.448 nan 8.210 nan 0.000 0.390 173 G N -0.355 108.436 108.800 -0.015 0.000 2.491 173 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 173 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 173 G C 0.899 175.834 174.900 0.057 0.000 1.180 173 G CA 0.899 46.008 45.100 0.016 0.000 0.774 173 G HN 0.589 nan 8.290 nan 0.000 0.562 174 H N 0.000 119.062 119.070 -0.013 0.000 2.539 174 H HA 0.000 4.556 4.556 0.001 0.000 0.296 174 H CA 0.000 56.072 56.048 0.041 0.000 1.023 174 H CB 0.000 29.804 29.762 0.071 0.000 1.292 174 H HN 0.000 nan 8.280 nan 0.000 0.496