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 2gar_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIVVLISGN GSNLQAIIDA CKTNKIKGTV RAVFSNKADA FGLERARQAG DATA SEQUENCE IATHTLIASA FDSREAYDRA LIHEIDMYAP DVVVLAGFMR ILSPAFVSHY DATA SEQUENCE AGRLLNIHPS XXXXXXXXXX XXXXXXXXXX XHGTSVHFVT DELDGGPVIL DATA SEQUENCE QAKVPVFAGD SEDDITARVQ TQEHAIYPLV ISWFADGRLK MHENAAWLDG DATA SEQUENCE QRLPPQGYA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.337 176.300 0.061 0.000 1.140 1 M CA 0.000 55.339 55.300 0.064 0.000 0.988 1 M CB 0.000 32.643 32.600 0.071 0.000 1.302 2 N N 5.249 123.991 118.700 0.070 0.000 2.434 2 N HA 0.634 4.312 4.740 -1.769 0.000 0.272 2 N C -1.112 174.425 175.510 0.046 0.000 1.040 2 N CA 0.018 53.106 53.050 0.063 0.000 0.956 2 N CB 1.304 39.842 38.487 0.085 0.000 1.108 2 N HN 0.765 nan 8.380 nan 0.000 0.481 3 I N 1.570 122.147 120.570 0.012 0.000 2.433 3 I HA 0.359 3.467 4.170 -1.769 0.000 0.292 3 I C -0.397 175.688 176.117 -0.054 0.000 1.001 3 I CA -0.937 60.343 61.300 -0.034 0.000 1.119 3 I CB 1.946 39.911 38.000 -0.059 0.000 1.289 3 I HN -0.042 nan 8.210 nan 0.000 0.438 4 V N 6.822 126.686 119.914 -0.082 0.000 2.487 4 V HA 0.426 3.484 4.120 -1.769 0.000 0.298 4 V C -0.262 175.770 176.094 -0.104 0.000 1.028 4 V CA -0.660 61.594 62.300 -0.077 0.000 0.860 4 V CB 2.275 34.059 31.823 -0.066 0.000 0.991 4 V HN 0.383 nan 8.190 nan 0.000 0.427 5 V N 6.103 125.977 119.914 -0.068 0.000 2.513 5 V HA 0.527 3.585 4.120 -1.769 0.000 0.299 5 V C -0.557 175.516 176.094 -0.035 0.000 1.035 5 V CA -0.681 61.575 62.300 -0.074 0.000 0.889 5 V CB 1.736 33.514 31.823 -0.075 0.000 0.988 5 V HN 0.560 nan 8.190 nan 0.000 0.440 6 L N 6.191 127.355 121.223 -0.098 0.000 2.313 6 L HA 0.693 3.971 4.340 -1.769 0.000 0.283 6 L C -0.254 176.643 176.870 0.046 0.000 1.013 6 L CA 0.114 54.842 54.840 -0.187 0.000 0.816 6 L CB 1.429 43.050 42.059 -0.730 0.000 1.236 6 L HN 0.697 nan 8.230 nan 0.000 0.419 7 I N -1.435 119.269 120.570 0.223 0.000 3.174 7 I HA 0.690 3.798 4.170 -1.769 0.000 0.313 7 I C -0.126 176.216 176.117 0.376 0.000 1.155 7 I CA -0.484 60.990 61.300 0.290 0.000 0.977 7 I CB 2.433 40.529 38.000 0.159 0.000 1.248 7 I HN 0.326 nan 8.210 nan 0.000 0.453 8 S N 0.685 116.522 115.700 0.229 0.000 2.651 8 S HA 0.501 3.910 4.470 -1.769 0.000 0.259 8 S C 0.370 175.029 174.600 0.098 0.000 1.073 8 S CA 0.178 58.456 58.200 0.130 0.000 1.090 8 S CB 1.082 64.295 63.200 0.022 0.000 1.042 8 S HN 1.017 nan 8.310 nan 0.000 0.581 9 G N 1.507 110.374 108.800 0.112 0.000 3.366 9 G HA2 0.218 3.117 3.960 -1.769 0.000 0.179 9 G HA3 0.218 3.117 3.960 -1.769 0.000 0.179 9 G C 0.386 175.373 174.900 0.144 0.000 1.143 9 G CA -0.028 45.136 45.100 0.108 0.000 0.810 9 G HN 0.170 nan 8.290 nan 0.000 0.697 10 N N 0.601 119.390 118.700 0.149 0.000 2.094 10 N HA -0.085 3.593 4.740 -1.769 0.000 0.191 10 N C 1.617 177.274 175.510 0.244 0.000 1.023 10 N CA 2.221 55.399 53.050 0.214 0.000 0.857 10 N CB -0.259 38.305 38.487 0.128 0.000 1.013 10 N HN 1.269 nan 8.380 nan 0.000 0.426 11 G N -0.155 108.738 108.800 0.155 0.000 2.149 11 G HA2 -0.276 2.622 3.960 -1.769 0.000 0.235 11 G HA3 -0.276 2.622 3.960 -1.769 0.000 0.235 11 G C 0.905 175.853 174.900 0.081 0.000 1.018 11 G CA 0.965 46.131 45.100 0.110 0.000 0.728 11 G HN 0.601 nan 8.290 nan 0.000 0.508 12 S N -0.553 115.200 115.700 0.087 0.000 2.406 12 S HA -0.068 3.341 4.470 -1.769 0.000 0.228 12 S C 1.939 176.440 174.600 -0.166 0.000 1.020 12 S CA 1.400 59.587 58.200 -0.023 0.000 0.965 12 S CB -0.121 63.123 63.200 0.073 0.000 0.798 12 S HN 0.388 nan 8.310 nan 0.000 0.488 13 N N 1.672 120.402 118.700 0.049 0.000 2.171 13 N HA 0.025 3.703 4.740 -1.769 0.000 0.184 13 N C 1.722 177.244 175.510 0.021 0.000 1.021 13 N CA 1.224 54.345 53.050 0.119 0.000 0.854 13 N CB -0.679 37.975 38.487 0.279 0.000 0.994 13 N HN 0.445 nan 8.380 nan 0.000 0.426 14 L N 1.731 122.963 121.223 0.016 0.000 2.079 14 L HA -0.180 3.099 4.340 -1.769 0.000 0.210 14 L C 2.266 179.097 176.870 -0.066 0.000 1.081 14 L CA 1.812 56.633 54.840 -0.031 0.000 0.752 14 L CB -0.839 41.211 42.059 -0.015 0.000 0.896 14 L HN 0.068 nan 8.230 nan 0.000 0.433 15 Q N -0.137 119.617 119.800 -0.076 0.000 2.079 15 Q HA -0.093 3.185 4.340 -1.769 0.000 0.200 15 Q C 2.190 178.125 176.000 -0.109 0.000 0.974 15 Q CA 2.051 57.801 55.803 -0.088 0.000 0.840 15 Q CB -0.471 28.217 28.738 -0.084 0.000 0.898 15 Q HN 0.636 nan 8.270 nan 0.000 0.430 16 A N -0.118 122.608 122.820 -0.156 0.000 1.972 16 A HA -0.130 3.128 4.320 -1.769 0.000 0.219 16 A C 2.055 179.592 177.584 -0.078 0.000 1.169 16 A CA 1.386 53.351 52.037 -0.120 0.000 0.635 16 A CB -0.630 18.301 19.000 -0.115 0.000 0.810 16 A HN 0.478 nan 8.150 nan 0.000 0.446 17 I N -0.562 119.953 120.570 -0.092 0.000 2.233 17 I HA -0.199 2.910 4.170 -1.769 0.000 0.243 17 I C 2.263 178.326 176.117 -0.091 0.000 1.093 17 I CA 1.023 62.254 61.300 -0.114 0.000 1.380 17 I CB -0.275 37.623 38.000 -0.170 0.000 1.067 17 I HN 0.277 nan 8.210 nan 0.000 0.413 18 I N 0.909 121.430 120.570 -0.083 0.000 2.151 18 I HA -0.351 2.757 4.170 -1.769 0.000 0.243 18 I C 2.059 178.144 176.117 -0.054 0.000 1.080 18 I CA 1.533 62.792 61.300 -0.068 0.000 1.339 18 I CB -0.522 37.439 38.000 -0.066 0.000 1.039 18 I HN 0.274 nan 8.210 nan 0.000 0.409 19 D N 0.995 121.364 120.400 -0.052 0.000 2.117 19 D HA -0.143 3.435 4.640 -1.769 0.000 0.197 19 D C 2.237 178.517 176.300 -0.033 0.000 0.987 19 D CA 1.565 55.542 54.000 -0.039 0.000 0.829 19 D CB -0.273 40.505 40.800 -0.037 0.000 0.961 19 D HN 0.369 nan 8.370 nan 0.000 0.460 20 A N 0.183 122.979 122.820 -0.040 0.000 1.972 20 A HA -0.165 3.093 4.320 -1.769 0.000 0.219 20 A C 2.477 180.042 177.584 -0.032 0.000 1.169 20 A CA 1.112 53.128 52.037 -0.036 0.000 0.635 20 A CB -0.843 18.128 19.000 -0.049 0.000 0.810 20 A HN 0.335 nan 8.150 nan 0.000 0.446 21 C N -1.010 118.267 119.300 -0.038 0.000 2.466 21 C HA -0.001 3.397 4.460 -1.769 0.000 0.278 21 C C 2.641 177.618 174.990 -0.021 0.000 1.288 21 C CA 1.221 60.221 59.018 -0.030 0.000 1.722 21 C CB -0.854 26.864 27.740 -0.038 0.000 2.017 21 C HN 0.692 nan 8.230 nan 0.000 0.488 22 K N 0.587 120.973 120.400 -0.024 0.000 2.152 22 K HA -0.157 3.101 4.320 -1.769 0.000 0.206 22 K C 1.662 178.255 176.600 -0.011 0.000 1.048 22 K CA 1.860 58.136 56.287 -0.018 0.000 0.933 22 K CB -0.122 32.365 32.500 -0.021 0.000 0.721 22 K HN 0.690 nan 8.250 nan 0.000 0.447 23 T N -2.140 112.407 114.554 -0.011 0.000 3.122 23 T HA 0.047 3.335 4.350 -1.769 0.000 0.250 23 T C 0.529 175.228 174.700 -0.002 0.000 1.067 23 T CA -0.017 62.079 62.100 -0.006 0.000 0.966 23 T CB -0.083 68.782 68.868 -0.005 0.000 1.002 23 T HN 0.323 nan 8.240 nan 0.000 0.542 24 N N 0.993 119.690 118.700 -0.004 0.000 2.741 24 N HA -0.208 3.470 4.740 -1.769 0.000 0.251 24 N C 0.717 176.229 175.510 0.004 0.000 1.112 24 N CA 0.891 53.942 53.050 0.001 0.000 0.750 24 N CB -0.756 37.734 38.487 0.005 0.000 1.119 24 N HN 0.589 nan 8.380 nan 0.000 0.561 25 K N -0.068 120.330 120.400 -0.002 0.000 2.217 25 K HA 0.111 3.369 4.320 -1.769 0.000 0.202 25 K C 0.814 177.412 176.600 -0.004 0.000 1.051 25 K CA 0.787 57.074 56.287 -0.001 0.000 0.952 25 K CB 0.271 32.765 32.500 -0.009 0.000 0.736 25 K HN 0.334 nan 8.250 nan 0.000 0.453 26 I N 2.162 122.725 120.570 -0.011 0.000 2.339 26 I HA 0.098 3.206 4.170 -1.769 0.000 0.290 26 I C -0.191 175.930 176.117 0.006 0.000 0.994 26 I CA -0.762 60.533 61.300 -0.008 0.000 1.191 26 I CB 1.576 39.557 38.000 -0.032 0.000 1.343 26 I HN -0.236 nan 8.210 nan 0.000 0.458 27 K N 5.816 126.230 120.400 0.023 0.000 2.480 27 K HA 0.399 3.657 4.320 -1.769 0.000 0.241 27 K C 0.094 176.711 176.600 0.027 0.000 1.261 27 K CA -0.193 56.109 56.287 0.024 0.000 1.193 27 K CB -0.036 32.482 32.500 0.030 0.000 1.598 27 K HN 0.883 nan 8.250 nan 0.000 0.278 28 G N -0.738 108.072 108.800 0.017 0.000 2.600 28 G HA2 0.456 3.354 3.960 -1.769 0.000 0.293 28 G HA3 0.456 3.354 3.960 -1.769 0.000 0.293 28 G C -1.361 173.542 174.900 0.004 0.000 1.408 28 G CA -0.447 44.664 45.100 0.019 0.000 0.782 28 G HN 0.064 nan 8.290 nan 0.000 0.482 29 T N 0.123 114.680 114.554 0.006 0.000 2.881 29 T HA 0.484 3.772 4.350 -1.769 0.000 0.290 29 T C -0.455 174.236 174.700 -0.015 0.000 1.000 29 T CA -0.337 61.761 62.100 -0.004 0.000 0.978 29 T CB 1.862 70.736 68.868 0.010 0.000 0.997 29 T HN 0.472 nan 8.240 nan 0.000 0.443 30 V N 5.169 125.061 119.914 -0.037 0.000 2.387 30 V HA 0.185 3.243 4.120 -1.769 0.000 0.260 30 V C 1.414 177.473 176.094 -0.058 0.000 1.054 30 V CA -0.247 62.018 62.300 -0.059 0.000 0.967 30 V CB 0.534 32.309 31.823 -0.079 0.000 1.036 30 V HN 0.725 nan 8.190 nan 0.000 0.481 31 R N 3.178 123.647 120.500 -0.052 0.000 2.161 31 R HA 0.383 3.661 4.340 -1.769 0.000 0.213 31 R C 0.540 176.691 176.300 -0.249 0.000 1.055 31 R CA 0.896 56.970 56.100 -0.043 0.000 0.996 31 R CB 0.205 30.564 30.300 0.098 0.000 0.901 31 R HN 0.738 nan 8.270 nan 0.000 0.456 32 A N -0.274 122.341 122.820 -0.341 0.000 2.608 32 A HA 0.572 3.831 4.320 -1.769 0.000 0.292 32 A C -1.426 176.008 177.584 -0.250 0.000 1.066 32 A CA -0.565 51.170 52.037 -0.504 0.000 0.676 32 A CB 1.770 20.070 19.000 -1.166 0.000 1.277 32 A HN -0.100 nan 8.150 nan 0.000 0.413 33 V N 1.182 120.930 119.914 -0.277 0.000 2.531 33 V HA 0.630 3.689 4.120 -1.769 0.000 0.301 33 V C -1.332 174.649 176.094 -0.187 0.000 1.034 33 V CA -0.266 61.955 62.300 -0.132 0.000 0.865 33 V CB 1.286 33.031 31.823 -0.130 0.000 0.995 33 V HN 0.697 nan 8.190 nan 0.000 0.424 34 F N 2.423 122.334 119.950 -0.064 0.000 2.469 34 F HA 0.708 4.173 4.527 -1.770 0.000 0.332 34 F C 0.479 176.317 175.800 0.063 0.000 1.103 34 F CA -0.239 57.766 58.000 0.009 0.000 0.979 34 F CB 2.225 41.207 39.000 -0.030 0.000 1.137 34 F HN 0.433 nan 8.300 nan 0.000 0.463 35 S N 1.164 117.032 115.700 0.279 0.000 2.542 35 S HA 0.353 3.761 4.470 -1.769 0.000 0.293 35 S C -0.040 174.782 174.600 0.370 0.000 1.089 35 S CA -0.754 57.625 58.200 0.298 0.000 0.961 35 S CB 0.846 64.145 63.200 0.164 0.000 1.062 35 S HN 0.790 nan 8.310 nan 0.000 0.483 36 N N 2.244 121.177 118.700 0.388 0.000 2.214 36 N HA 0.220 3.899 4.740 -1.769 0.000 0.214 36 N C -0.356 175.252 175.510 0.163 0.000 1.132 36 N CA -0.528 52.712 53.050 0.316 0.000 0.856 36 N CB 0.247 38.858 38.487 0.207 0.000 1.020 36 N HN 0.347 nan 8.380 nan 0.000 0.509 37 K N 1.229 121.716 120.400 0.145 0.000 2.463 37 K HA 0.524 3.782 4.320 -1.769 0.000 0.255 37 K C -0.901 175.757 176.600 0.096 0.000 0.942 37 K CA -0.674 55.669 56.287 0.093 0.000 0.814 37 K CB 1.730 34.270 32.500 0.066 0.000 1.122 37 K HN 0.136 nan 8.250 nan 0.000 0.425 38 A N 3.891 126.762 122.820 0.085 0.000 2.520 38 A HA 0.129 3.388 4.320 -1.769 0.000 0.245 38 A C -0.130 177.488 177.584 0.057 0.000 1.072 38 A CA 0.711 52.791 52.037 0.071 0.000 0.761 38 A CB -0.108 18.930 19.000 0.063 0.000 1.004 38 A HN 1.042 nan 8.150 nan 0.000 0.499 39 D N -0.668 119.758 120.400 0.044 0.000 2.911 39 D HA -0.195 3.384 4.640 -1.769 0.000 0.227 39 D C 0.495 176.831 176.300 0.060 0.000 1.164 39 D CA 1.379 55.402 54.000 0.038 0.000 0.782 39 D CB -1.845 38.981 40.800 0.043 0.000 1.094 39 D HN 1.124 nan 8.370 nan 0.000 0.425 40 A N -0.384 122.473 122.820 0.062 0.000 2.520 40 A HA 0.219 3.478 4.320 -1.769 0.000 0.235 40 A C 1.212 178.850 177.584 0.091 0.000 1.065 40 A CA 0.036 52.128 52.037 0.091 0.000 0.764 40 A CB 0.066 19.119 19.000 0.089 0.000 1.002 40 A HN 0.162 nan 8.150 nan 0.000 0.502 41 F N 2.397 122.357 119.950 0.017 0.000 2.269 41 F HA -0.030 3.435 4.527 -1.770 0.000 0.301 41 F C 2.109 177.911 175.800 0.003 0.000 1.082 41 F CA 2.077 60.082 58.000 0.008 0.000 1.360 41 F CB -0.387 38.618 39.000 0.008 0.000 1.041 41 F HN 0.594 nan 8.300 nan 0.000 0.512 42 G N 0.481 109.275 108.800 -0.010 0.000 2.462 42 G HA2 -0.238 2.660 3.960 -1.769 0.000 0.220 42 G HA3 -0.238 2.660 3.960 -1.769 0.000 0.220 42 G C 1.776 176.573 174.900 -0.172 0.000 1.121 42 G CA 1.014 46.067 45.100 -0.077 0.000 0.758 42 G HN 0.445 nan 8.290 nan 0.000 0.559 43 L N -0.248 120.880 121.223 -0.158 0.000 2.083 43 L HA -0.053 3.226 4.340 -1.769 0.000 0.209 43 L C 2.746 179.472 176.870 -0.241 0.000 1.083 43 L CA 1.304 56.046 54.840 -0.164 0.000 0.752 43 L CB -0.296 41.695 42.059 -0.113 0.000 0.899 43 L HN 0.303 nan 8.230 nan 0.000 0.433 44 E N 0.197 120.168 120.200 -0.382 0.000 2.072 44 E HA -0.201 3.087 4.350 -1.769 0.000 0.191 44 E C 2.351 178.706 176.600 -0.409 0.000 0.985 44 E CA 0.869 56.999 56.400 -0.449 0.000 0.801 44 E CB 0.161 29.423 29.700 -0.730 0.000 0.750 44 E HN 0.398 nan 8.360 nan 0.000 0.452 45 R N 0.051 120.273 120.500 -0.463 0.000 2.096 45 R HA -0.101 3.178 4.340 -1.769 0.000 0.235 45 R C 2.369 178.565 176.300 -0.173 0.000 1.127 45 R CA 1.094 57.038 56.100 -0.259 0.000 0.968 45 R CB -0.277 29.919 30.300 -0.173 0.000 0.861 45 R HN 0.105 nan 8.270 nan 0.000 0.440 46 A N 1.389 124.103 122.820 -0.176 0.000 1.873 46 A HA -0.152 3.106 4.320 -1.769 0.000 0.215 46 A C 2.122 179.622 177.584 -0.139 0.000 1.186 46 A CA 1.142 53.092 52.037 -0.145 0.000 0.616 46 A CB -0.348 18.560 19.000 -0.154 0.000 0.823 46 A HN 0.195 nan 8.150 nan 0.000 0.442 47 R N -0.858 119.550 120.500 -0.154 0.000 2.091 47 R HA -0.176 3.102 4.340 -1.769 0.000 0.238 47 R C 2.479 178.716 176.300 -0.104 0.000 1.136 47 R CA 1.773 57.796 56.100 -0.129 0.000 0.959 47 R CB -0.350 29.871 30.300 -0.132 0.000 0.856 47 R HN 0.665 nan 8.270 nan 0.000 0.437 48 Q N -0.376 119.358 119.800 -0.110 0.000 2.181 48 Q HA -0.103 3.175 4.340 -1.769 0.000 0.205 48 Q C 1.486 177.447 176.000 -0.065 0.000 0.980 48 Q CA 1.616 57.371 55.803 -0.080 0.000 0.862 48 Q CB 0.083 28.773 28.738 -0.081 0.000 0.905 48 Q HN 0.361 nan 8.270 nan 0.000 0.429 49 A N -0.821 121.954 122.820 -0.074 0.000 2.307 49 A HA 0.367 3.625 4.320 -1.769 0.000 0.218 49 A C 1.221 178.771 177.584 -0.058 0.000 1.228 49 A CA 0.528 52.529 52.037 -0.061 0.000 0.857 49 A CB -0.228 18.733 19.000 -0.065 0.000 0.897 49 A HN 0.414 nan 8.150 nan 0.000 0.495 50 G N -0.410 108.352 108.800 -0.063 0.000 2.179 50 G HA2 -0.248 2.650 3.960 -1.769 0.000 0.257 50 G HA3 -0.248 2.650 3.960 -1.769 0.000 0.257 50 G C 0.036 174.898 174.900 -0.063 0.000 1.010 50 G CA 0.581 45.647 45.100 -0.056 0.000 0.736 50 G HN 0.506 nan 8.290 nan 0.000 0.513 51 I N 0.982 121.500 120.570 -0.087 0.000 2.385 51 I HA 0.582 3.690 4.170 -1.769 0.000 0.294 51 I C 1.067 177.097 176.117 -0.145 0.000 0.988 51 I CA -0.531 60.706 61.300 -0.105 0.000 1.265 51 I CB 1.648 39.577 38.000 -0.118 0.000 1.388 51 I HN 0.281 nan 8.210 nan 0.000 0.480 52 A N 4.411 127.138 122.820 -0.154 0.000 2.498 52 A HA 0.489 3.747 4.320 -1.769 0.000 0.239 52 A C 0.258 177.617 177.584 -0.374 0.000 1.068 52 A CA 0.073 51.977 52.037 -0.221 0.000 0.766 52 A CB -0.027 18.914 19.000 -0.099 0.000 1.003 52 A HN 0.780 nan 8.150 nan 0.000 0.497 53 T N -0.155 114.102 114.554 -0.494 0.000 2.906 53 T HA 0.743 4.031 4.350 -1.769 0.000 0.295 53 T C -0.831 173.365 174.700 -0.840 0.000 1.075 53 T CA -0.695 61.084 62.100 -0.535 0.000 1.005 53 T CB 1.324 70.002 68.868 -0.317 0.000 1.136 53 T HN 0.743 nan 8.240 nan 0.000 0.498 54 H N -0.637 118.145 119.070 -0.480 0.000 2.974 54 H HA 0.631 4.125 4.556 -1.770 0.000 0.366 54 H C -0.798 174.447 175.328 -0.138 0.000 1.155 54 H CA -0.641 55.200 56.048 -0.345 0.000 1.186 54 H CB 2.380 31.806 29.762 -0.560 0.000 1.799 54 H HN 0.766 nan 8.280 nan 0.000 0.541 55 T N 3.278 117.908 114.554 0.127 0.000 2.824 55 T HA 0.485 3.773 4.350 -1.769 0.000 0.282 55 T C -0.913 173.943 174.700 0.260 0.000 0.993 55 T CA -0.672 61.537 62.100 0.181 0.000 0.967 55 T CB 0.807 69.748 68.868 0.122 0.000 0.960 55 T HN 0.143 nan 8.240 nan 0.000 0.441 56 L N 4.430 125.850 121.223 0.328 0.000 2.343 56 L HA 0.531 3.809 4.340 -1.769 0.000 0.278 56 L C -0.752 176.446 176.870 0.545 0.000 0.996 56 L CA -0.588 54.478 54.840 0.378 0.000 0.831 56 L CB 1.460 43.550 42.059 0.051 0.000 1.232 56 L HN 0.520 nan 8.230 nan 0.000 0.413 57 I N 2.578 123.480 120.570 0.552 0.000 2.359 57 I HA 0.341 3.450 4.170 -1.769 0.000 0.294 57 I C 1.386 177.837 176.117 0.557 0.000 0.987 57 I CA -0.278 61.282 61.300 0.433 0.000 1.225 57 I CB 1.328 39.480 38.000 0.254 0.000 1.366 57 I HN 0.737 nan 8.210 nan 0.000 0.466 58 A N 5.007 127.987 122.820 0.266 0.000 1.908 58 A HA -0.186 3.073 4.320 -1.769 0.000 0.218 58 A C 2.136 179.860 177.584 0.235 0.000 1.181 58 A CA 2.229 54.331 52.037 0.110 0.000 0.627 58 A CB -0.635 18.253 19.000 -0.187 0.000 0.818 58 A HN 0.819 nan 8.150 nan 0.000 0.445 59 S N -0.420 115.374 115.700 0.157 0.000 2.547 59 S HA 0.219 3.627 4.470 -1.769 0.000 0.235 59 S C 1.590 176.267 174.600 0.127 0.000 0.980 59 S CA 1.006 59.275 58.200 0.115 0.000 0.941 59 S CB -0.355 62.887 63.200 0.069 0.000 0.763 59 S HN 0.884 nan 8.310 nan 0.000 0.532 60 A N -0.234 122.708 122.820 0.204 0.000 2.218 60 A HA 0.531 3.789 4.320 -1.769 0.000 0.209 60 A C 0.262 177.750 177.584 -0.160 0.000 1.168 60 A CA -0.129 51.922 52.037 0.023 0.000 0.804 60 A CB -0.195 18.800 19.000 -0.008 0.000 0.834 60 A HN 0.483 nan 8.150 nan 0.000 0.482 61 F N -1.381 118.646 119.950 0.129 0.000 2.575 61 F HA 0.390 3.856 4.527 -1.768 0.000 0.330 61 F C 0.814 176.663 175.800 0.082 0.000 1.056 61 F CA -1.018 57.054 58.000 0.120 0.000 0.964 61 F CB 1.017 40.137 39.000 0.201 0.000 1.258 61 F HN -0.085 nan 8.300 nan 0.000 0.484 62 D N -0.189 120.364 120.400 0.255 0.000 2.178 62 D HA -0.005 3.573 4.640 -1.769 0.000 0.202 62 D C 0.417 176.799 176.300 0.137 0.000 0.974 62 D CA 1.277 55.366 54.000 0.148 0.000 0.841 62 D CB 0.169 41.036 40.800 0.112 0.000 0.953 62 D HN 0.417 nan 8.370 nan 0.000 0.478 63 S N -2.146 113.659 115.700 0.175 0.000 2.636 63 S HA 0.381 3.789 4.470 -1.769 0.000 0.268 63 S C 0.536 175.202 174.600 0.110 0.000 1.159 63 S CA -0.894 57.372 58.200 0.110 0.000 0.815 63 S CB 1.898 65.146 63.200 0.079 0.000 1.130 63 S HN -0.162 nan 8.310 nan 0.000 0.471 64 R N 0.553 121.081 120.500 0.047 0.000 2.081 64 R HA -0.045 3.233 4.340 -1.769 0.000 0.235 64 R C 1.982 178.319 176.300 0.061 0.000 1.131 64 R CA 1.612 57.721 56.100 0.015 0.000 0.960 64 R CB -0.472 29.815 30.300 -0.021 0.000 0.856 64 R HN 0.749 nan 8.270 nan 0.000 0.436 65 E N 0.420 120.655 120.200 0.058 0.000 2.038 65 E HA -0.187 3.101 4.350 -1.769 0.000 0.195 65 E C 1.980 178.616 176.600 0.060 0.000 1.000 65 E CA 1.363 57.796 56.400 0.056 0.000 0.803 65 E CB -0.048 29.680 29.700 0.046 0.000 0.750 65 E HN 0.307 nan 8.360 nan 0.000 0.448 66 A N 0.469 123.344 122.820 0.091 0.000 1.908 66 A HA -0.227 3.032 4.320 -1.769 0.000 0.218 66 A C 2.043 179.619 177.584 -0.013 0.000 1.181 66 A CA 1.613 53.721 52.037 0.120 0.000 0.627 66 A CB -0.882 18.267 19.000 0.248 0.000 0.818 66 A HN 0.457 nan 8.150 nan 0.000 0.445 67 Y N 1.154 121.289 120.300 -0.276 0.000 2.114 67 Y HA -0.224 3.264 4.550 -1.770 0.000 0.284 67 Y C 1.908 177.566 175.900 -0.403 0.000 1.143 67 Y CA 2.150 59.803 58.100 -0.745 0.000 1.135 67 Y CB -0.224 37.931 38.460 -0.508 0.000 0.980 67 Y HN 0.354 nan 8.280 nan 0.000 0.499 68 D N -0.233 120.210 120.400 0.072 0.000 2.144 68 D HA -0.149 3.429 4.640 -1.769 0.000 0.199 68 D C 2.236 178.539 176.300 0.005 0.000 0.984 68 D CA 1.314 55.368 54.000 0.089 0.000 0.834 68 D CB -0.262 40.616 40.800 0.129 0.000 0.955 68 D HN 0.424 nan 8.370 nan 0.000 0.465 69 R N 0.511 120.993 120.500 -0.030 0.000 2.092 69 R HA 0.033 3.311 4.340 -1.769 0.000 0.231 69 R C 2.230 178.507 176.300 -0.037 0.000 1.119 69 R CA 1.107 57.189 56.100 -0.030 0.000 0.970 69 R CB -0.190 30.100 30.300 -0.017 0.000 0.864 69 R HN 0.100 nan 8.270 nan 0.000 0.440 70 A N 1.245 124.000 122.820 -0.108 0.000 1.929 70 A HA -0.120 3.138 4.320 -1.769 0.000 0.216 70 A C 2.069 179.607 177.584 -0.076 0.000 1.176 70 A CA 0.807 52.807 52.037 -0.063 0.000 0.628 70 A CB -0.350 18.613 19.000 -0.062 0.000 0.816 70 A HN 0.206 nan 8.150 nan 0.000 0.444 71 L N 0.050 121.133 121.223 -0.233 0.000 2.017 71 L HA -0.093 3.186 4.340 -1.769 0.000 0.208 71 L C 2.199 179.027 176.870 -0.070 0.000 1.073 71 L CA 1.751 56.481 54.840 -0.184 0.000 0.745 71 L CB -0.437 41.511 42.059 -0.185 0.000 0.894 71 L HN 0.426 nan 8.230 nan 0.000 0.432 72 I N -1.150 119.441 120.570 0.034 0.000 2.252 72 I HA -0.325 2.783 4.170 -1.769 0.000 0.245 72 I C 2.523 178.652 176.117 0.019 0.000 1.102 72 I CA 1.535 62.860 61.300 0.043 0.000 1.385 72 I CB -0.435 37.492 38.000 -0.122 0.000 1.064 72 I HN 0.453 nan 8.210 nan 0.000 0.414 73 H N 1.120 120.155 119.070 -0.059 0.000 2.352 73 H HA -0.171 3.323 4.556 -1.769 0.000 0.299 73 H C 2.092 177.422 175.328 0.003 0.000 1.097 73 H CA 1.987 58.018 56.048 -0.029 0.000 1.311 73 H CB 0.097 29.845 29.762 -0.024 0.000 1.377 73 H HN 0.319 nan 8.280 nan 0.000 0.504 74 E N -0.015 120.200 120.200 0.025 0.000 2.072 74 E HA -0.110 3.178 4.350 -1.769 0.000 0.190 74 E C 2.420 179.096 176.600 0.127 0.000 0.982 74 E CA 1.161 57.595 56.400 0.056 0.000 0.803 74 E CB 0.029 29.864 29.700 0.225 0.000 0.755 74 E HN 0.539 nan 8.360 nan 0.000 0.453 75 I N 1.749 122.240 120.570 -0.132 0.000 2.163 75 I HA -0.265 2.843 4.170 -1.769 0.000 0.243 75 I C 1.765 177.952 176.117 0.116 0.000 1.085 75 I CA 1.127 62.326 61.300 -0.168 0.000 1.347 75 I CB -0.207 37.566 38.000 -0.378 0.000 1.044 75 I HN -0.007 nan 8.210 nan 0.000 0.408 76 D N 0.364 120.804 120.400 0.066 0.000 2.265 76 D HA -0.155 3.423 4.640 -1.769 0.000 0.208 76 D C 2.102 178.388 176.300 -0.023 0.000 0.977 76 D CA 0.942 54.981 54.000 0.065 0.000 0.871 76 D CB -0.098 40.733 40.800 0.052 0.000 0.925 76 D HN 0.209 nan 8.370 nan 0.000 0.485 77 M N -0.768 118.761 119.600 -0.118 0.000 2.446 77 M HA -0.119 3.300 4.480 -1.769 0.000 0.263 77 M C 0.904 177.014 176.300 -0.316 0.000 1.066 77 M CA 0.927 56.069 55.300 -0.263 0.000 1.087 77 M CB -0.654 31.712 32.600 -0.390 0.000 1.406 77 M HN 0.158 nan 8.290 nan 0.000 0.459 78 Y N 0.181 120.502 120.300 0.034 0.000 2.458 78 Y HA 0.472 3.960 4.550 -1.769 0.000 0.256 78 Y C 1.229 177.153 175.900 0.039 0.000 1.159 78 Y CA -0.035 58.099 58.100 0.056 0.000 1.261 78 Y CB -0.280 38.246 38.460 0.110 0.000 1.119 78 Y HN 0.292 nan 8.280 nan 0.000 0.524 79 A N 1.278 124.170 122.820 0.120 0.000 2.312 79 A HA -0.196 3.063 4.320 -1.769 0.000 0.286 79 A C -2.482 175.165 177.584 0.106 0.000 1.425 79 A CA -0.041 52.049 52.037 0.088 0.000 0.748 79 A CB -1.688 17.343 19.000 0.052 0.000 1.126 79 A HN 0.237 nan 8.150 nan 0.000 0.368 80 P HA 0.250 nan 4.420 nan 0.000 0.276 80 P C 0.037 177.388 177.300 0.085 0.000 1.230 80 P CA -0.081 63.066 63.100 0.078 0.000 0.776 80 P CB 0.887 32.594 31.700 0.013 0.000 0.888 81 D N 0.882 121.342 120.400 0.100 0.000 2.327 81 D HA 0.070 3.648 4.640 -1.769 0.000 0.205 81 D C 0.154 176.578 176.300 0.207 0.000 0.989 81 D CA 0.766 54.869 54.000 0.171 0.000 0.873 81 D CB 0.844 41.759 40.800 0.191 0.000 0.955 81 D HN 0.109 nan 8.370 nan 0.000 0.515 82 V N 1.027 120.971 119.914 0.050 0.000 2.777 82 V HA 0.236 3.295 4.120 -1.769 0.000 0.306 82 V C -1.409 174.577 176.094 -0.181 0.000 1.112 82 V CA -0.649 61.562 62.300 -0.150 0.000 0.917 82 V CB 2.425 34.055 31.823 -0.322 0.000 1.018 82 V HN -0.286 nan 8.190 nan 0.000 0.426 83 V N 7.041 126.808 119.914 -0.245 0.000 2.347 83 V HA 0.526 3.585 4.120 -1.769 0.000 0.280 83 V C -0.111 175.854 176.094 -0.215 0.000 1.021 83 V CA -0.395 61.727 62.300 -0.296 0.000 0.847 83 V CB 1.690 33.182 31.823 -0.552 0.000 0.990 83 V HN 0.858 nan 8.190 nan 0.000 0.444 84 V N 6.673 126.478 119.914 -0.182 0.000 2.417 84 V HA 0.634 3.693 4.120 -1.769 0.000 0.291 84 V C -0.532 175.545 176.094 -0.029 0.000 1.024 84 V CA -0.537 61.696 62.300 -0.112 0.000 0.861 84 V CB 1.568 33.238 31.823 -0.254 0.000 0.985 84 V HN 0.685 nan 8.190 nan 0.000 0.436 85 L N 6.282 127.560 121.223 0.092 0.000 2.265 85 L HA 0.767 4.046 4.340 -1.769 0.000 0.288 85 L C 0.519 177.540 176.870 0.250 0.000 1.058 85 L CA -0.248 54.669 54.840 0.129 0.000 0.809 85 L CB 1.395 43.551 42.059 0.162 0.000 1.179 85 L HN 0.889 nan 8.230 nan 0.000 0.429 86 A N 2.710 125.663 122.820 0.222 0.000 2.893 86 A HA 0.600 3.859 4.320 -1.769 0.000 0.333 86 A C 0.732 178.437 177.584 0.202 0.000 1.152 86 A CA 0.121 52.313 52.037 0.257 0.000 0.782 86 A CB 0.502 19.635 19.000 0.221 0.000 1.108 86 A HN 0.985 nan 8.150 nan 0.000 0.469 87 G N 0.109 109.019 108.800 0.182 0.000 2.137 87 G HA2 -0.221 2.677 3.960 -1.769 0.000 0.237 87 G HA3 -0.221 2.677 3.960 -1.769 0.000 0.237 87 G C -0.133 174.880 174.900 0.187 0.000 1.002 87 G CA 0.178 45.366 45.100 0.147 0.000 0.702 87 G HN 1.200 nan 8.290 nan 0.000 0.515 88 F N 1.611 121.588 119.950 0.046 0.000 2.434 88 F HA 0.618 4.083 4.527 -1.769 0.000 0.358 88 F C 1.365 177.167 175.800 0.003 0.000 1.136 88 F CA -1.333 56.684 58.000 0.028 0.000 1.157 88 F CB 0.647 39.662 39.000 0.025 0.000 1.167 88 F HN 0.019 nan 8.300 nan 0.000 0.539 89 M N 4.304 123.713 119.600 -0.318 0.000 2.595 89 M HA 0.083 3.501 4.480 -1.769 0.000 0.248 89 M C 0.842 176.914 176.300 -0.380 0.000 1.119 89 M CA 0.429 55.566 55.300 -0.272 0.000 1.079 89 M CB -1.110 31.381 32.600 -0.181 0.000 1.472 89 M HN 0.443 nan 8.290 nan 0.000 0.501 90 R N 1.036 121.105 120.500 -0.718 0.000 2.543 90 R HA 0.286 3.565 4.340 -1.769 0.000 0.277 90 R C -0.591 175.538 176.300 -0.285 0.000 1.074 90 R CA -0.141 55.628 56.100 -0.550 0.000 1.076 90 R CB 0.552 30.392 30.300 -0.766 0.000 0.993 90 R HN 0.112 nan 8.270 nan 0.000 0.459 91 I N 6.179 126.631 120.570 -0.197 0.000 2.452 91 I HA 0.032 3.140 4.170 -1.769 0.000 0.287 91 I C 0.204 176.262 176.117 -0.098 0.000 1.079 91 I CA -0.090 61.145 61.300 -0.109 0.000 1.387 91 I CB 0.702 38.650 38.000 -0.087 0.000 1.404 91 I HN 0.457 nan 8.210 nan 0.000 0.522 92 L N 5.833 127.023 121.223 -0.055 0.000 2.453 92 L HA 0.263 3.542 4.340 -1.769 0.000 0.261 92 L C 0.777 177.660 176.870 0.020 0.000 1.179 92 L CA -0.396 54.408 54.840 -0.060 0.000 0.813 92 L CB 0.467 42.530 42.059 0.007 0.000 1.110 92 L HN 0.645 nan 8.230 nan 0.000 0.466 93 S N 0.274 116.013 115.700 0.065 0.000 2.610 93 S HA 0.355 3.764 4.470 -1.769 0.000 0.273 93 S C -2.011 172.683 174.600 0.157 0.000 1.274 93 S CA -1.269 56.990 58.200 0.099 0.000 1.023 93 S CB 1.499 64.762 63.200 0.106 0.000 0.962 93 S HN 0.390 nan 8.310 nan 0.000 0.523 94 P HA -0.026 nan 4.420 nan 0.000 0.218 94 P C 1.464 178.837 177.300 0.122 0.000 1.148 94 P CA 1.647 64.811 63.100 0.107 0.000 0.822 94 P CB -0.167 31.574 31.700 0.068 0.000 0.784 95 A N -1.217 121.673 122.820 0.118 0.000 1.898 95 A HA -0.189 3.070 4.320 -1.769 0.000 0.216 95 A C 2.091 179.755 177.584 0.135 0.000 1.181 95 A CA 1.274 53.368 52.037 0.095 0.000 0.620 95 A CB -1.767 17.271 19.000 0.065 0.000 0.819 95 A HN 0.165 nan 8.150 nan 0.000 0.442 96 F N 0.595 120.581 119.950 0.060 0.000 2.113 96 F HA -0.125 3.340 4.527 -1.770 0.000 0.297 96 F C 2.234 178.147 175.800 0.188 0.000 1.103 96 F CA 1.899 59.977 58.000 0.131 0.000 1.248 96 F CB -0.263 38.836 39.000 0.164 0.000 0.999 96 F HN 0.022 nan 8.300 nan 0.000 0.475 97 V N -0.534 119.621 119.914 0.401 0.000 2.332 97 V HA -0.317 2.742 4.120 -1.769 0.000 0.248 97 V C 2.653 178.817 176.094 0.117 0.000 1.055 97 V CA 2.090 64.554 62.300 0.274 0.000 1.038 97 V CB -1.101 30.857 31.823 0.225 0.000 0.651 97 V HN 0.522 nan 8.190 nan 0.000 0.450 98 S N -0.874 114.873 115.700 0.079 0.000 2.356 98 S HA -0.285 3.123 4.470 -1.769 0.000 0.223 98 S C 2.082 176.648 174.600 -0.056 0.000 1.032 98 S CA 1.970 60.182 58.200 0.020 0.000 1.005 98 S CB -0.449 62.768 63.200 0.028 0.000 0.867 98 S HN 0.797 nan 8.310 nan 0.000 0.449 99 H N -0.734 118.186 119.070 -0.250 0.000 2.422 99 H HA -0.048 3.447 4.556 -1.768 0.000 0.298 99 H C 0.605 175.528 175.328 -0.676 0.000 1.098 99 H CA 2.094 57.840 56.048 -0.503 0.000 1.315 99 H CB -0.132 29.201 29.762 -0.715 0.000 1.382 99 H HN 0.546 nan 8.280 nan 0.000 0.523 100 Y N -0.432 119.751 120.300 -0.196 0.000 2.607 100 Y HA 0.464 3.951 4.550 -1.771 0.000 0.266 100 Y C 0.838 176.669 175.900 -0.116 0.000 1.178 100 Y CA -0.076 57.890 58.100 -0.224 0.000 1.226 100 Y CB -0.410 37.858 38.460 -0.319 0.000 1.144 100 Y HN 0.219 nan 8.280 nan 0.000 0.528 101 A N 0.419 123.232 122.820 -0.013 0.000 2.584 101 A HA 0.347 3.605 4.320 -1.769 0.000 0.239 101 A C 1.725 179.300 177.584 -0.015 0.000 1.043 101 A CA 1.246 53.284 52.037 0.001 0.000 0.756 101 A CB -0.714 18.267 19.000 -0.031 0.000 0.963 101 A HN 1.061 nan 8.150 nan 0.000 0.511 102 G N 2.025 110.805 108.800 -0.033 0.000 2.205 102 G HA2 -0.321 2.577 3.960 -1.769 0.000 0.261 102 G HA3 -0.321 2.577 3.960 -1.769 0.000 0.261 102 G C 0.631 175.614 174.900 0.139 0.000 0.980 102 G CA 0.855 45.886 45.100 -0.114 0.000 0.632 102 G HN 1.743 nan 8.290 nan 0.000 0.533 103 R N -1.251 119.338 120.500 0.149 0.000 2.592 103 R HA 0.644 3.923 4.340 -1.769 0.000 0.439 103 R C -0.207 176.071 176.300 -0.037 0.000 0.995 103 R CA -0.547 55.590 56.100 0.061 0.000 1.141 103 R CB 0.295 30.670 30.300 0.126 0.000 1.495 103 R HN 0.452 nan 8.270 nan 0.000 0.579 104 L N 1.807 123.085 121.223 0.092 0.000 2.319 104 L HA 0.541 3.820 4.340 -1.769 0.000 0.281 104 L C -1.259 175.674 176.870 0.105 0.000 1.005 104 L CA -0.906 53.970 54.840 0.059 0.000 0.828 104 L CB 1.560 43.700 42.059 0.135 0.000 1.227 104 L HN 0.164 nan 8.230 nan 0.000 0.415 105 L N 4.678 125.910 121.223 0.016 0.000 2.322 105 L HA 0.648 3.926 4.340 -1.769 0.000 0.269 105 L C -0.312 176.649 176.870 0.151 0.000 1.012 105 L CA -0.690 54.180 54.840 0.049 0.000 0.815 105 L CB 2.020 44.078 42.059 -0.003 0.000 1.295 105 L HN 0.673 nan 8.230 nan 0.000 0.438 106 N N 0.860 119.642 118.700 0.137 0.000 2.331 106 N HA 0.454 4.132 4.740 -1.769 0.000 0.280 106 N C -1.932 173.509 175.510 -0.117 0.000 1.155 106 N CA -0.560 52.540 53.050 0.084 0.000 0.822 106 N CB 3.034 41.552 38.487 0.052 0.000 1.619 106 N HN 0.504 nan 8.380 nan 0.000 0.476 107 I N 1.845 122.242 120.570 -0.287 0.000 2.377 107 I HA 0.335 3.444 4.170 -1.769 0.000 0.293 107 I C -1.063 175.005 176.117 -0.082 0.000 0.987 107 I CA -0.295 60.741 61.300 -0.439 0.000 1.185 107 I CB 0.911 38.421 38.000 -0.817 0.000 1.341 107 I HN 0.582 nan 8.210 nan 0.000 0.455 108 H N 7.984 126.987 119.070 -0.112 0.000 2.481 108 H HA 0.519 4.013 4.556 -1.771 0.000 0.333 108 H C -2.314 172.987 175.328 -0.045 0.000 1.066 108 H CA -2.328 53.684 56.048 -0.059 0.000 1.209 108 H CB 1.842 31.602 29.762 -0.004 0.000 1.445 108 H HN 0.329 nan 8.280 nan 0.000 0.488 109 P HA 0.032 nan 4.420 nan 0.000 0.258 109 P C -0.486 176.634 177.300 -0.300 0.000 1.319 109 P CA 0.461 63.376 63.100 -0.308 0.000 0.785 109 P CB 0.282 31.819 31.700 -0.272 0.000 1.252 133 G N 1.283 110.101 108.800 0.030 0.000 2.506 133 G HA2 0.477 3.375 3.960 -1.769 0.000 0.292 133 G HA3 0.477 3.375 3.960 -1.769 0.000 0.292 133 G C -1.303 173.593 174.900 -0.006 0.000 1.425 133 G CA -0.563 44.547 45.100 0.016 0.000 0.788 133 G HN 0.362 nan 8.290 nan 0.000 0.490 134 T N 0.113 114.664 114.554 -0.005 0.000 2.908 134 T HA 0.835 4.124 4.350 -1.769 0.000 0.290 134 T C -0.256 174.451 174.700 0.011 0.000 1.034 134 T CA -0.338 61.754 62.100 -0.012 0.000 1.010 134 T CB 1.617 70.457 68.868 -0.046 0.000 1.068 134 T HN 1.532 nan 8.240 nan 0.000 0.481 135 S N -0.079 115.645 115.700 0.040 0.000 2.533 135 S HA 0.687 4.096 4.470 -1.769 0.000 0.271 135 S C -0.978 173.647 174.600 0.043 0.000 1.143 135 S CA -0.918 57.292 58.200 0.017 0.000 0.891 135 S CB 1.440 64.648 63.200 0.014 0.000 1.105 135 S HN 0.952 nan 8.310 nan 0.000 0.468 136 V N 2.810 122.691 119.914 -0.055 0.000 2.513 136 V HA 0.728 3.786 4.120 -1.769 0.000 0.299 136 V C -0.944 175.146 176.094 -0.007 0.000 1.035 136 V CA -0.213 62.065 62.300 -0.037 0.000 0.889 136 V CB 1.155 32.876 31.823 -0.170 0.000 0.988 136 V HN 1.094 nan 8.190 nan 0.000 0.440 137 H N 4.100 123.129 119.070 -0.068 0.000 2.864 137 H HA 0.497 3.995 4.556 -1.763 0.000 0.354 137 H C -1.553 173.757 175.328 -0.029 0.000 1.208 137 H CA -0.711 55.330 56.048 -0.013 0.000 1.191 137 H CB 2.100 31.879 29.762 0.028 0.000 1.889 137 H HN 0.615 nan 8.280 nan 0.000 0.574 138 F N 1.161 121.246 119.950 0.224 0.000 2.404 138 F HA 0.164 3.624 4.527 -1.778 0.000 0.345 138 F C 0.192 176.076 175.800 0.141 0.000 1.110 138 F CA -0.560 57.532 58.000 0.153 0.000 1.130 138 F CB 1.242 40.330 39.000 0.147 0.000 1.129 138 F HN 0.114 nan 8.300 nan 0.000 0.500 139 V N 3.435 123.535 119.914 0.311 0.000 2.408 139 V HA 0.186 3.245 4.120 -1.769 0.000 0.267 139 V C 0.606 176.814 176.094 0.191 0.000 1.047 139 V CA 0.202 62.625 62.300 0.205 0.000 0.937 139 V CB 0.789 32.721 31.823 0.181 0.000 0.999 139 V HN 0.965 nan 8.190 nan 0.000 0.472 140 T N -0.533 114.112 114.554 0.150 0.000 3.043 140 T HA 0.269 3.557 4.350 -1.769 0.000 0.272 140 T C 0.007 174.764 174.700 0.096 0.000 0.990 140 T CA 0.033 62.204 62.100 0.118 0.000 0.897 140 T CB -0.035 68.897 68.868 0.106 0.000 1.111 140 T HN 0.738 nan 8.240 nan 0.000 0.529 141 D N -0.127 120.327 120.400 0.090 0.000 2.559 141 D HA 0.452 4.031 4.640 -1.769 0.000 0.250 141 D C 0.435 176.781 176.300 0.077 0.000 1.135 141 D CA -0.880 53.163 54.000 0.070 0.000 0.955 141 D CB 0.981 41.806 40.800 0.043 0.000 1.442 141 D HN -0.189 nan 8.370 nan 0.000 0.471 142 E N -0.584 119.654 120.200 0.063 0.000 2.338 142 E HA 0.091 3.380 4.350 -1.769 0.000 0.197 142 E C 0.822 177.441 176.600 0.031 0.000 1.007 142 E CA 0.691 57.127 56.400 0.059 0.000 0.849 142 E CB -0.119 29.606 29.700 0.042 0.000 0.774 142 E HN 0.423 nan 8.360 nan 0.000 0.506 143 L N 0.500 121.729 121.223 0.010 0.000 2.791 143 L HA 0.107 3.386 4.340 -1.769 0.000 0.239 143 L C -0.330 176.519 176.870 -0.034 0.000 1.203 143 L CA -0.141 54.690 54.840 -0.015 0.000 1.002 143 L CB 0.143 42.183 42.059 -0.031 0.000 1.295 143 L HN 0.014 nan 8.230 nan 0.000 0.504 144 D N -0.978 119.420 120.400 -0.003 0.000 3.070 144 D HA -0.129 3.449 4.640 -1.769 0.000 0.210 144 D C 0.691 176.914 176.300 -0.128 0.000 1.103 144 D CA 1.168 55.157 54.000 -0.019 0.000 0.980 144 D CB -1.190 39.602 40.800 -0.014 0.000 1.100 144 D HN 0.474 nan 8.370 nan 0.000 0.423 145 G N -0.832 107.900 108.800 -0.112 0.000 2.477 145 G HA2 0.729 3.628 3.960 -1.769 0.000 0.304 145 G HA3 0.729 3.628 3.960 -1.769 0.000 0.304 145 G C 0.526 175.435 174.900 0.015 0.000 1.175 145 G CA 0.359 45.370 45.100 -0.148 0.000 0.907 145 G HN 0.636 nan 8.290 nan 0.000 0.509 146 G N -0.380 108.487 108.800 0.112 0.000 2.345 146 G HA2 0.466 3.364 3.960 -1.769 0.000 0.285 146 G HA3 0.466 3.364 3.960 -1.769 0.000 0.285 146 G C -3.263 171.810 174.900 0.288 0.000 1.297 146 G CA -0.592 44.627 45.100 0.199 0.000 0.875 146 G HN 0.648 nan 8.290 nan 0.000 0.506 147 P HA 0.352 nan 4.420 nan 0.000 0.268 147 P C 0.186 177.578 177.300 0.152 0.000 1.204 147 P CA 0.032 63.262 63.100 0.215 0.000 0.768 147 P CB 1.176 33.019 31.700 0.239 0.000 0.842 148 V N 5.335 125.230 119.914 -0.032 0.000 2.555 148 V HA 0.018 3.076 4.120 -1.769 0.000 0.286 148 V C 1.908 177.978 176.094 -0.040 0.000 1.044 148 V CA 0.412 62.556 62.300 -0.261 0.000 1.026 148 V CB 0.398 32.051 31.823 -0.284 0.000 0.981 148 V HN 0.488 nan 8.190 nan 0.000 0.480 149 I N 4.111 124.662 120.570 -0.032 0.000 2.512 149 I HA 0.197 3.305 4.170 -1.769 0.000 0.247 149 I C 0.149 176.382 176.117 0.194 0.000 1.094 149 I CA 0.972 62.341 61.300 0.116 0.000 1.427 149 I CB 0.398 38.441 38.000 0.071 0.000 1.149 149 I HN 0.433 nan 8.210 nan 0.000 0.438 150 L N 0.597 121.885 121.223 0.107 0.000 2.505 150 L HA 0.407 3.686 4.340 -1.769 0.000 0.259 150 L C -1.582 175.309 176.870 0.035 0.000 0.952 150 L CA -0.171 54.761 54.840 0.152 0.000 0.840 150 L CB 1.861 44.046 42.059 0.209 0.000 1.358 150 L HN 0.277 nan 8.230 nan 0.000 0.409 151 Q N 3.570 123.397 119.800 0.045 0.000 2.462 151 Q HA 0.986 4.264 4.340 -1.769 0.000 0.285 151 Q C -1.774 174.244 176.000 0.030 0.000 1.035 151 Q CA -0.920 54.891 55.803 0.012 0.000 0.799 151 Q CB 2.329 31.061 28.738 -0.010 0.000 1.452 151 Q HN 0.895 nan 8.270 nan 0.000 0.404 152 A N 1.201 124.033 122.820 0.019 0.000 2.527 152 A HA 0.785 4.043 4.320 -1.769 0.000 0.293 152 A C -1.458 176.135 177.584 0.014 0.000 1.117 152 A CA -0.943 51.107 52.037 0.022 0.000 0.723 152 A CB 1.839 20.852 19.000 0.022 0.000 1.313 152 A HN 0.614 nan 8.150 nan 0.000 0.411 153 K N 0.254 120.662 120.400 0.014 0.000 2.207 153 K HA 0.655 3.914 4.320 -1.769 0.000 0.255 153 K C -1.389 175.212 176.600 0.002 0.000 0.941 153 K CA -0.717 55.577 56.287 0.011 0.000 0.825 153 K CB 2.366 34.871 32.500 0.007 0.000 1.119 153 K HN 0.326 nan 8.250 nan 0.000 0.430 154 V N 4.130 124.044 119.914 0.000 0.000 2.384 154 V HA 0.317 3.375 4.120 -1.769 0.000 0.287 154 V C -2.063 173.965 176.094 -0.111 0.000 1.020 154 V CA -1.801 60.478 62.300 -0.034 0.000 0.850 154 V CB 1.323 33.132 31.823 -0.023 0.000 0.987 154 V HN 0.746 nan 8.190 nan 0.000 0.436 155 P HA 0.422 nan 4.420 nan 0.000 0.282 155 P C -0.805 176.041 177.300 -0.757 0.000 1.249 155 P CA -0.166 62.697 63.100 -0.395 0.000 0.806 155 P CB 1.798 33.303 31.700 -0.325 0.000 0.984 156 V N -0.211 119.203 119.914 -0.832 0.000 2.881 156 V HA 0.748 3.807 4.120 -1.769 0.000 0.316 156 V C -0.514 174.962 176.094 -1.030 0.000 1.070 156 V CA -0.803 60.993 62.300 -0.840 0.000 0.976 156 V CB 1.209 32.717 31.823 -0.524 0.000 1.038 156 V HN 0.362 nan 8.190 nan 0.000 0.446 157 F N -0.298 119.606 119.950 -0.077 0.000 2.626 157 F HA 0.830 4.295 4.527 -1.770 0.000 0.311 157 F C 0.540 176.314 175.800 -0.043 0.000 1.088 157 F CA -0.777 57.194 58.000 -0.049 0.000 0.949 157 F CB 1.597 40.573 39.000 -0.039 0.000 1.322 157 F HN 0.845 nan 8.300 nan 0.000 0.461 158 A N 0.651 123.568 122.820 0.162 0.000 2.540 158 A HA 0.426 3.684 4.320 -1.769 0.000 0.239 158 A C 1.231 178.866 177.584 0.086 0.000 1.061 158 A CA 0.988 53.074 52.037 0.082 0.000 0.758 158 A CB -0.874 18.163 19.000 0.061 0.000 0.991 158 A HN 1.894 nan 8.150 nan 0.000 0.502 159 G N 1.566 110.396 108.800 0.051 0.000 2.213 159 G HA2 -0.192 2.707 3.960 -1.769 0.000 0.236 159 G HA3 -0.192 2.707 3.960 -1.769 0.000 0.236 159 G C 0.029 174.956 174.900 0.044 0.000 0.991 159 G CA 0.258 45.382 45.100 0.041 0.000 0.629 159 G HN 0.841 nan 8.290 nan 0.000 0.517 160 D N 1.455 121.890 120.400 0.059 0.000 2.450 160 D HA 0.436 4.014 4.640 -1.769 0.000 0.247 160 D C 0.848 177.153 176.300 0.009 0.000 1.162 160 D CA 1.068 55.093 54.000 0.042 0.000 0.879 160 D CB 1.391 42.198 40.800 0.011 0.000 1.163 160 D HN 0.437 nan 8.370 nan 0.000 0.472 161 S N 2.429 118.135 115.700 0.009 0.000 2.586 161 S HA 0.072 3.480 4.470 -1.769 0.000 0.274 161 S C 1.162 175.760 174.600 -0.004 0.000 1.281 161 S CA -0.567 57.634 58.200 0.003 0.000 1.035 161 S CB 1.466 64.669 63.200 0.005 0.000 0.962 161 S HN 0.267 nan 8.310 nan 0.000 0.512 162 E N 1.720 121.920 120.200 -0.000 0.000 2.267 162 E HA -0.137 3.151 4.350 -1.769 0.000 0.197 162 E C 0.664 177.267 176.600 0.004 0.000 0.998 162 E CA 1.107 57.511 56.400 0.006 0.000 0.830 162 E CB -0.103 29.605 29.700 0.014 0.000 0.751 162 E HN 0.712 nan 8.360 nan 0.000 0.491 163 D N 0.045 120.445 120.400 0.001 0.000 2.349 163 D HA -0.052 3.526 4.640 -1.769 0.000 0.215 163 D C 0.725 177.025 176.300 -0.000 0.000 1.016 163 D CA 0.257 54.257 54.000 0.000 0.000 0.870 163 D CB 0.258 41.057 40.800 -0.001 0.000 0.917 163 D HN 0.104 nan 8.370 nan 0.000 0.524 164 D N 0.285 120.685 120.400 -0.000 0.000 2.216 164 D HA -0.018 3.561 4.640 -1.769 0.000 0.208 164 D C 2.286 178.583 176.300 -0.006 0.000 0.960 164 D CA 0.118 54.121 54.000 0.005 0.000 0.861 164 D CB 0.304 41.115 40.800 0.018 0.000 0.985 164 D HN 0.106 nan 8.370 nan 0.000 0.493 165 I N 1.421 121.975 120.570 -0.026 0.000 2.163 165 I HA -0.206 2.903 4.170 -1.769 0.000 0.240 165 I C 2.585 178.693 176.117 -0.015 0.000 1.081 165 I CA 1.445 62.713 61.300 -0.054 0.000 1.353 165 I CB -1.931 36.023 38.000 -0.076 0.000 1.054 165 I HN 0.101 nan 8.210 nan 0.000 0.407 166 T N 0.743 115.296 114.554 -0.001 0.000 2.607 166 T HA -0.201 3.087 4.350 -1.769 0.000 0.267 166 T C 2.131 176.815 174.700 -0.027 0.000 1.049 166 T CA 1.795 63.891 62.100 -0.007 0.000 1.162 166 T CB -0.962 67.903 68.868 -0.005 0.000 0.863 166 T HN 0.311 nan 8.240 nan 0.000 0.424 167 A N 1.928 124.737 122.820 -0.018 0.000 1.903 167 A HA -0.207 3.051 4.320 -1.769 0.000 0.219 167 A C 2.560 180.121 177.584 -0.039 0.000 1.191 167 A CA 2.311 54.335 52.037 -0.021 0.000 0.638 167 A CB -0.983 18.016 19.000 -0.003 0.000 0.823 167 A HN 0.596 nan 8.150 nan 0.000 0.451 168 R N -0.967 119.518 120.500 -0.026 0.000 2.081 168 R HA -0.073 3.205 4.340 -1.769 0.000 0.235 168 R C 2.071 178.339 176.300 -0.052 0.000 1.131 168 R CA 1.576 57.661 56.100 -0.025 0.000 0.960 168 R CB -0.375 29.919 30.300 -0.010 0.000 0.856 168 R HN 0.363 nan 8.270 nan 0.000 0.436 169 V N 0.701 120.584 119.914 -0.052 0.000 2.358 169 V HA -0.255 2.803 4.120 -1.769 0.000 0.246 169 V C 2.242 178.255 176.094 -0.136 0.000 1.047 169 V CA 1.763 64.025 62.300 -0.064 0.000 1.035 169 V CB -0.426 31.378 31.823 -0.033 0.000 0.658 169 V HN 0.424 nan 8.190 nan 0.000 0.452 170 Q N -0.715 118.981 119.800 -0.174 0.000 2.124 170 Q HA -0.178 3.100 4.340 -1.769 0.000 0.202 170 Q C 2.348 177.942 176.000 -0.678 0.000 0.977 170 Q CA 1.962 57.549 55.803 -0.359 0.000 0.850 170 Q CB -0.224 28.377 28.738 -0.227 0.000 0.901 170 Q HN 0.614 nan 8.270 nan 0.000 0.429 171 T N 0.513 114.862 114.554 -0.341 0.000 2.821 171 T HA -0.171 3.117 4.350 -1.769 0.000 0.267 171 T C 1.665 176.268 174.700 -0.162 0.000 1.046 171 T CA 0.941 62.910 62.100 -0.220 0.000 1.139 171 T CB -0.067 68.765 68.868 -0.060 0.000 0.871 171 T HN 0.284 nan 8.240 nan 0.000 0.454 172 Q N 0.532 120.252 119.800 -0.134 0.000 2.119 172 Q HA -0.123 3.156 4.340 -1.769 0.000 0.201 172 Q C 2.178 178.138 176.000 -0.068 0.000 0.972 172 Q CA 1.223 56.983 55.803 -0.070 0.000 0.847 172 Q CB 0.003 28.711 28.738 -0.051 0.000 0.903 172 Q HN 0.617 nan 8.270 nan 0.000 0.433 173 E N -0.493 119.629 120.200 -0.129 0.000 2.072 173 E HA -0.188 3.100 4.350 -1.769 0.000 0.191 173 E C 1.809 178.470 176.600 0.103 0.000 0.985 173 E CA 0.865 57.232 56.400 -0.054 0.000 0.801 173 E CB -0.079 29.575 29.700 -0.078 0.000 0.750 173 E HN 0.492 nan 8.360 nan 0.000 0.452 174 H N -0.212 118.884 119.070 0.043 0.000 2.521 174 H HA 0.032 3.525 4.556 -1.772 0.000 0.286 174 H C 1.692 177.038 175.328 0.031 0.000 1.034 174 H CA 1.007 57.084 56.048 0.048 0.000 1.278 174 H CB -0.225 29.557 29.762 0.034 0.000 1.386 174 H HN 0.201 nan 8.280 nan 0.000 0.567 175 A N 0.924 123.814 122.820 0.117 0.000 1.887 175 A HA 0.064 3.323 4.320 -1.769 0.000 0.210 175 A C 2.378 179.973 177.584 0.017 0.000 1.221 175 A CA 0.740 52.811 52.037 0.056 0.000 0.635 175 A CB -0.440 18.580 19.000 0.033 0.000 0.881 175 A HN 0.392 nan 8.150 nan 0.000 0.456 176 I N -4.434 116.143 120.570 0.011 0.000 2.617 176 I HA -0.058 3.050 4.170 -1.769 0.000 0.256 176 I C 2.316 178.430 176.117 -0.005 0.000 1.167 176 I CA 1.234 62.512 61.300 -0.037 0.000 1.469 176 I CB -0.399 37.579 38.000 -0.038 0.000 1.098 176 I HN 0.222 nan 8.210 nan 0.000 0.436 177 Y N 2.781 123.030 120.300 -0.086 0.000 2.114 177 Y HA 0.030 3.513 4.550 -1.779 0.000 0.284 177 Y C -0.355 175.463 175.900 -0.136 0.000 1.143 177 Y CA 0.878 58.922 58.100 -0.093 0.000 1.135 177 Y CB -1.946 36.497 38.460 -0.028 0.000 0.980 177 Y HN 0.201 nan 8.280 nan 0.000 0.499 178 P HA -0.160 nan 4.420 nan 0.000 0.218 178 P C 1.916 179.108 177.300 -0.180 0.000 1.149 178 P CA 1.203 64.238 63.100 -0.109 0.000 0.817 178 P CB -0.162 31.501 31.700 -0.062 0.000 0.785 179 L N -0.472 120.610 121.223 -0.237 0.000 2.005 179 L HA -0.106 3.173 4.340 -1.769 0.000 0.207 179 L C 2.131 178.487 176.870 -0.857 0.000 1.072 179 L CA 1.937 56.494 54.840 -0.472 0.000 0.744 179 L CB -1.292 40.493 42.059 -0.457 0.000 0.895 179 L HN -0.196 nan 8.230 nan 0.000 0.433 180 V N 0.086 119.579 119.914 -0.702 0.000 2.343 180 V HA -0.304 2.754 4.120 -1.769 0.000 0.247 180 V C 2.586 178.547 176.094 -0.221 0.000 1.051 180 V CA 2.241 64.184 62.300 -0.595 0.000 1.036 180 V CB -0.516 31.185 31.823 -0.204 0.000 0.654 180 V HN 0.459 nan 8.190 nan 0.000 0.451 181 I N 0.980 121.451 120.570 -0.166 0.000 2.286 181 I HA -0.226 2.882 4.170 -1.769 0.000 0.248 181 I C 2.653 178.773 176.117 0.006 0.000 1.115 181 I CA 1.708 62.957 61.300 -0.085 0.000 1.392 181 I CB -0.462 37.411 38.000 -0.212 0.000 1.065 181 I HN 0.488 nan 8.210 nan 0.000 0.418 182 S N 0.163 115.809 115.700 -0.090 0.000 2.399 182 S HA -0.187 3.221 4.470 -1.769 0.000 0.231 182 S C 1.756 176.446 174.600 0.151 0.000 1.022 182 S CA 0.595 58.791 58.200 -0.006 0.000 0.983 182 S CB -0.578 62.585 63.200 -0.061 0.000 0.803 182 S HN 0.457 nan 8.310 nan 0.000 0.480 183 W N 0.838 122.172 121.300 0.056 0.000 2.388 183 W HA 0.199 4.605 4.660 -0.423 0.000 0.294 183 W C 2.102 178.665 176.519 0.074 0.000 1.212 183 W CA -0.503 56.868 57.345 0.043 0.000 1.271 183 W CB -1.464 28.015 29.460 0.031 0.000 1.126 183 W HN 0.385 nan 8.180 nan 0.000 0.535 184 F N 1.060 121.147 119.950 0.229 0.000 2.128 184 F HA -0.040 3.419 4.527 -1.780 0.000 0.295 184 F C 2.408 178.275 175.800 0.112 0.000 1.100 184 F CA 2.296 60.394 58.000 0.163 0.000 1.260 184 F CB -0.674 38.392 39.000 0.110 0.000 1.009 184 F HN -0.171 nan 8.300 nan 0.000 0.476 185 A N -0.593 122.382 122.820 0.259 0.000 2.024 185 A HA -0.210 3.048 4.320 -1.769 0.000 0.220 185 A C 1.677 179.293 177.584 0.052 0.000 1.164 185 A CA 2.048 54.173 52.037 0.148 0.000 0.643 185 A CB -0.802 18.268 19.000 0.116 0.000 0.806 185 A HN 0.410 nan 8.150 nan 0.000 0.451 186 D N -1.716 118.720 120.400 0.059 0.000 2.349 186 D HA 0.250 3.828 4.640 -1.769 0.000 0.215 186 D C 1.493 177.780 176.300 -0.022 0.000 1.016 186 D CA 1.132 55.154 54.000 0.036 0.000 0.870 186 D CB 0.109 40.962 40.800 0.088 0.000 0.917 186 D HN 0.553 nan 8.370 nan 0.000 0.524 187 G N 1.067 109.806 108.800 -0.101 0.000 2.179 187 G HA2 -0.395 2.503 3.960 -1.769 0.000 0.260 187 G HA3 -0.395 2.503 3.960 -1.769 0.000 0.260 187 G C 1.300 176.145 174.900 -0.091 0.000 0.977 187 G CA 0.399 45.412 45.100 -0.145 0.000 0.641 187 G HN 0.372 nan 8.290 nan 0.000 0.533 188 R N -1.088 119.391 120.500 -0.035 0.000 2.200 188 R HA 0.311 3.590 4.340 -1.769 0.000 0.208 188 R C 0.927 177.245 176.300 0.029 0.000 1.033 188 R CA 0.758 56.847 56.100 -0.018 0.000 1.000 188 R CB 0.200 30.470 30.300 -0.050 0.000 0.906 188 R HN 0.425 nan 8.270 nan 0.000 0.462 189 L N 1.386 122.664 121.223 0.092 0.000 2.313 189 L HA 0.364 3.643 4.340 -1.769 0.000 0.283 189 L C -1.028 176.027 176.870 0.309 0.000 1.013 189 L CA -0.252 54.751 54.840 0.272 0.000 0.816 189 L CB 1.205 43.540 42.059 0.461 0.000 1.236 189 L HN -0.178 nan 8.230 nan 0.000 0.419 190 K N 5.279 125.899 120.400 0.367 0.000 2.480 190 K HA 0.515 3.774 4.320 -1.769 0.000 0.258 190 K C -1.480 175.092 176.600 -0.046 0.000 0.990 190 K CA -0.852 55.514 56.287 0.132 0.000 0.857 190 K CB 2.440 34.893 32.500 -0.077 0.000 1.384 190 K HN 0.496 nan 8.250 nan 0.000 0.446 191 M N 2.724 121.947 119.600 -0.627 0.000 2.181 191 M HA 0.307 3.725 4.480 -1.769 0.000 0.323 191 M C -1.546 174.365 176.300 -0.648 0.000 1.004 191 M CA -0.137 54.731 55.300 -0.721 0.000 0.941 191 M CB 0.563 32.341 32.600 -1.370 0.000 1.579 191 M HN 0.581 nan 8.290 nan 0.000 0.427 192 H N 3.408 122.462 119.070 -0.025 0.000 2.894 192 H HA 0.252 3.743 4.556 -1.775 0.000 0.367 192 H C -0.548 174.902 175.328 0.203 0.000 1.144 192 H CA -0.256 55.739 56.048 -0.088 0.000 1.180 192 H CB 1.389 30.843 29.762 -0.513 0.000 1.758 192 H HN 0.723 nan 8.280 nan 0.000 0.541 193 E N 1.577 121.913 120.200 0.227 0.000 2.297 193 E HA -0.338 2.950 4.350 -1.769 0.000 0.228 193 E C -0.020 176.697 176.600 0.195 0.000 1.213 193 E CA 0.625 57.151 56.400 0.210 0.000 0.712 193 E CB -1.147 28.719 29.700 0.276 0.000 1.202 193 E HN 0.807 nan 8.360 nan 0.000 0.376 194 N N -1.467 117.314 118.700 0.136 0.000 2.716 194 N HA -0.299 3.379 4.740 -1.769 0.000 0.250 194 N C -0.688 174.915 175.510 0.154 0.000 1.033 194 N CA 0.712 53.831 53.050 0.116 0.000 0.727 194 N CB -0.508 38.036 38.487 0.095 0.000 0.950 194 N HN 0.487 nan 8.380 nan 0.000 0.541 195 A N -0.418 122.537 122.820 0.224 0.000 2.566 195 A HA 0.852 4.111 4.320 -1.769 0.000 0.292 195 A C -0.716 177.057 177.584 0.314 0.000 1.112 195 A CA 0.054 52.216 52.037 0.209 0.000 0.707 195 A CB 1.709 20.777 19.000 0.114 0.000 1.302 195 A HN 0.507 nan 8.150 nan 0.000 0.409 196 A N -0.067 122.910 122.820 0.261 0.000 2.305 196 A HA 0.688 3.946 4.320 -1.769 0.000 0.322 196 A C -1.529 176.209 177.584 0.257 0.000 1.187 196 A CA -0.238 52.074 52.037 0.458 0.000 0.825 196 A CB 0.131 19.422 19.000 0.485 0.000 1.164 196 A HN 0.804 nan 8.150 nan 0.000 0.498 197 W N 2.014 123.453 121.300 0.232 0.000 2.619 197 W HA 0.553 4.140 4.660 -1.788 0.000 0.327 197 W C -0.629 175.965 176.519 0.126 0.000 1.027 197 W CA -0.462 56.980 57.345 0.163 0.000 1.233 197 W CB 1.552 31.122 29.460 0.183 0.000 1.370 197 W HN 0.515 nan 8.180 nan 0.000 0.453 198 L N 5.037 126.380 121.223 0.199 0.000 2.305 198 L HA 0.300 3.579 4.340 -1.769 0.000 0.284 198 L C -0.177 176.692 176.870 -0.001 0.000 1.013 198 L CA -0.379 54.468 54.840 0.011 0.000 0.819 198 L CB 1.402 43.335 42.059 -0.210 0.000 1.227 198 L HN 0.541 nan 8.230 nan 0.000 0.417 199 D N 4.195 124.580 120.400 -0.025 0.000 2.708 199 D HA -0.201 3.377 4.640 -1.769 0.000 0.236 199 D C 1.084 177.422 176.300 0.063 0.000 1.146 199 D CA 1.292 55.283 54.000 -0.015 0.000 0.662 199 D CB -0.951 39.806 40.800 -0.073 0.000 1.059 199 D HN 1.118 nan 8.370 nan 0.000 0.428 200 G N -0.837 108.052 108.800 0.149 0.000 2.168 200 G HA2 -0.342 2.556 3.960 -1.769 0.000 0.263 200 G HA3 -0.342 2.556 3.960 -1.769 0.000 0.263 200 G C 0.074 175.168 174.900 0.322 0.000 0.977 200 G CA 0.432 45.666 45.100 0.224 0.000 0.659 200 G HN 0.419 nan 8.290 nan 0.000 0.533 201 Q N -0.079 119.857 119.800 0.226 0.000 2.307 201 Q HA 0.412 3.690 4.340 -1.769 0.000 0.262 201 Q C 0.322 176.287 176.000 -0.058 0.000 0.961 201 Q CA -0.778 55.086 55.803 0.101 0.000 0.882 201 Q CB 1.623 30.383 28.738 0.035 0.000 1.264 201 Q HN 0.491 nan 8.270 nan 0.000 0.446 202 R N 3.240 123.452 120.500 -0.479 0.000 2.421 202 R HA 0.196 3.474 4.340 -1.769 0.000 0.305 202 R C -0.304 175.696 176.300 -0.501 0.000 1.039 202 R CA -0.044 55.381 56.100 -1.125 0.000 1.003 202 R CB 0.192 29.555 30.300 -1.561 0.000 0.959 202 R HN 0.531 nan 8.270 nan 0.000 0.427 203 L N 6.914 127.933 121.223 -0.340 0.000 2.436 203 L HA 0.373 3.651 4.340 -1.769 0.000 0.265 203 L C -1.576 175.212 176.870 -0.135 0.000 1.168 203 L CA -2.020 52.740 54.840 -0.133 0.000 0.815 203 L CB 0.702 42.766 42.059 0.009 0.000 1.109 203 L HN 0.581 nan 8.230 nan 0.000 0.462 204 P HA 0.223 nan 4.420 nan 0.000 0.276 204 P C -2.325 174.950 177.300 -0.042 0.000 1.252 204 P CA -1.691 61.365 63.100 -0.073 0.000 0.802 204 P CB 0.126 31.786 31.700 -0.067 0.000 1.035 205 P HA -0.189 nan 4.420 nan 0.000 0.218 205 P C 1.134 178.424 177.300 -0.016 0.000 1.147 205 P CA 1.686 64.778 63.100 -0.013 0.000 0.827 205 P CB -0.144 31.551 31.700 -0.008 0.000 0.778 206 Q N -1.184 118.603 119.800 -0.022 0.000 2.360 206 Q HA 0.274 3.552 4.340 -1.769 0.000 0.202 206 Q C 1.186 177.178 176.000 -0.015 0.000 0.915 206 Q CA 0.724 56.513 55.803 -0.023 0.000 0.943 206 Q CB 0.043 28.767 28.738 -0.023 0.000 1.064 206 Q HN 0.196 nan 8.270 nan 0.000 0.511 207 G N 1.741 110.542 108.800 0.001 0.000 2.698 207 G HA2 -0.322 2.576 3.960 -1.769 0.000 0.225 207 G HA3 -0.322 2.576 3.960 -1.769 0.000 0.225 207 G C -1.020 173.933 174.900 0.087 0.000 1.345 207 G CA -0.467 44.668 45.100 0.058 0.000 0.871 207 G HN 0.347 nan 8.290 nan 0.000 0.540 208 Y N 1.474 121.806 120.300 0.054 0.000 2.544 208 Y HA 0.482 4.257 4.550 -1.291 0.000 0.330 208 Y C 0.708 176.636 175.900 0.046 0.000 1.136 208 Y CA 1.125 59.248 58.100 0.038 0.000 1.417 208 Y CB 0.163 38.657 38.460 0.058 0.000 1.229 208 Y HN 1.297 nan 8.280 nan 0.000 0.532 209 A N 0.000 122.369 122.820 -0.752 0.000 2.254 209 A HA 0.000 3.258 4.320 -1.769 0.000 0.244 209 A CA 0.000 51.713 52.037 -0.539 0.000 0.836 209 A CB 0.000 18.845 19.000 -0.258 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486