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 1s03_1_G DATA FIRST_RESID 4 DATA SEQUENCE DPIADMLTRI RNGQAANKAA VTMPSSKLKV AIANVLKEEG FIEDFKVEGD DATA SEQUENCE TKPELELTLK YFQGKAVVES IQRVSRPGLR IYKRKDELPK VMAGLGIAVV DATA SEQUENCE STSKGVMTDR AARQAGLGGE IICYVA 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.282 176.300 -0.030 0.000 2.045 4 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 4 D CB 0.000 40.777 40.800 -0.038 0.000 0.688 5 P HA -0.095 nan 4.420 nan 0.000 0.219 5 P C 1.636 178.917 177.300 -0.032 0.000 1.144 5 P CA 0.557 63.642 63.100 -0.025 0.000 0.806 5 P CB 0.312 31.999 31.700 -0.022 0.000 0.771 6 I N -1.009 119.537 120.570 -0.040 0.000 2.406 6 I HA -0.094 4.076 4.170 -0.000 0.000 0.249 6 I C 2.197 178.283 176.117 -0.052 0.000 1.122 6 I CA 1.061 62.331 61.300 -0.049 0.000 1.431 6 I CB -1.878 36.086 38.000 -0.059 0.000 1.087 6 I HN -0.093 nan 8.210 nan 0.000 0.424 7 A N 1.304 124.093 122.820 -0.050 0.000 1.883 7 A HA -0.323 3.997 4.320 -0.000 0.000 0.217 7 A C 2.127 179.688 177.584 -0.037 0.000 1.186 7 A CA 2.428 54.436 52.037 -0.048 0.000 0.624 7 A CB -1.060 17.913 19.000 -0.045 0.000 0.822 7 A HN 0.466 nan 8.150 nan 0.000 0.444 8 D N -0.984 119.398 120.400 -0.030 0.000 2.126 8 D HA -0.252 4.388 4.640 -0.000 0.000 0.190 8 D C 1.953 178.240 176.300 -0.022 0.000 1.001 8 D CA 2.140 56.127 54.000 -0.022 0.000 0.841 8 D CB -0.224 40.566 40.800 -0.018 0.000 0.949 8 D HN 0.418 nan 8.370 nan 0.000 0.446 9 M N -0.397 119.186 119.600 -0.028 0.000 2.073 9 M HA -0.196 4.284 4.480 -0.000 0.000 0.258 9 M C 2.220 178.500 176.300 -0.033 0.000 1.070 9 M CA 1.502 56.784 55.300 -0.030 0.000 1.103 9 M CB -0.236 32.339 32.600 -0.042 0.000 1.321 9 M HN 0.234 nan 8.290 nan 0.000 0.405 10 L N -1.517 119.680 121.223 -0.043 0.000 2.027 10 L HA -0.183 4.157 4.340 -0.000 0.000 0.206 10 L C 2.343 179.192 176.870 -0.035 0.000 1.074 10 L CA 1.442 56.253 54.840 -0.048 0.000 0.745 10 L CB -1.379 40.642 42.059 -0.063 0.000 0.898 10 L HN 0.304 nan 8.230 nan 0.000 0.433 11 T N -0.364 114.173 114.554 -0.029 0.000 2.699 11 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 11 T C 2.089 176.784 174.700 -0.008 0.000 1.036 11 T CA 1.470 63.559 62.100 -0.018 0.000 1.147 11 T CB -0.204 68.654 68.868 -0.017 0.000 0.862 11 T HN 0.265 nan 8.240 nan 0.000 0.446 12 R N 0.081 120.577 120.500 -0.007 0.000 2.075 12 R HA 0.063 4.403 4.340 -0.000 0.000 0.232 12 R C 2.449 178.755 176.300 0.010 0.000 1.126 12 R CA 1.104 57.207 56.100 0.004 0.000 0.963 12 R CB -0.424 29.879 30.300 0.005 0.000 0.858 12 R HN 0.400 nan 8.270 nan 0.000 0.435 13 I N 0.100 120.670 120.570 -0.000 0.000 2.113 13 I HA -0.325 3.845 4.170 -0.000 0.000 0.238 13 I C 2.673 178.791 176.117 0.002 0.000 1.070 13 I CA 1.320 62.620 61.300 -0.000 0.000 1.332 13 I CB -0.339 37.651 38.000 -0.017 0.000 1.044 13 I HN 0.144 nan 8.210 nan 0.000 0.402 14 R N 0.867 121.362 120.500 -0.008 0.000 2.140 14 R HA -0.248 4.092 4.340 -0.000 0.000 0.250 14 R C 2.087 178.396 176.300 0.015 0.000 1.150 14 R CA 2.238 58.336 56.100 -0.003 0.000 0.966 14 R CB -0.190 30.104 30.300 -0.011 0.000 0.869 14 R HN 0.405 nan 8.270 nan 0.000 0.445 15 N N -0.685 118.025 118.700 0.018 0.000 2.173 15 N HA -0.057 4.683 4.740 -0.000 0.000 0.184 15 N C 1.688 177.226 175.510 0.047 0.000 1.025 15 N CA 1.399 54.466 53.050 0.028 0.000 0.852 15 N CB -0.815 37.684 38.487 0.021 0.000 0.998 15 N HN 0.360 nan 8.380 nan 0.000 0.427 16 G N 1.363 110.194 108.800 0.051 0.000 2.505 16 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 16 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 16 G C 1.388 176.365 174.900 0.129 0.000 1.145 16 G CA 0.732 45.881 45.100 0.082 0.000 0.761 16 G HN 0.328 nan 8.290 nan 0.000 0.571 17 Q N -0.010 119.847 119.800 0.095 0.000 2.245 17 Q HA 0.128 4.468 4.340 -0.000 0.000 0.201 17 Q C 2.915 179.009 176.000 0.156 0.000 0.955 17 Q CA 0.927 56.803 55.803 0.121 0.000 0.870 17 Q CB -0.115 28.628 28.738 0.007 0.000 0.945 17 Q HN 0.508 nan 8.270 nan 0.000 0.461 18 A N 0.755 123.634 122.820 0.098 0.000 2.014 18 A HA 0.104 4.424 4.320 -0.000 0.000 0.218 18 A C 1.890 179.523 177.584 0.082 0.000 1.163 18 A CA 1.312 53.398 52.037 0.081 0.000 0.652 18 A CB -0.043 18.987 19.000 0.050 0.000 0.808 18 A HN 0.272 nan 8.150 nan 0.000 0.449 19 A N -1.134 121.739 122.820 0.088 0.000 2.465 19 A HA 0.339 4.659 4.320 -0.000 0.000 0.255 19 A C 0.628 178.253 177.584 0.068 0.000 1.274 19 A CA 0.203 52.279 52.037 0.065 0.000 0.920 19 A CB -0.282 18.747 19.000 0.049 0.000 1.033 19 A HN 0.382 nan 8.150 nan 0.000 0.516 20 N N 0.121 118.896 118.700 0.126 0.000 2.678 20 N HA -0.140 4.600 4.740 -0.000 0.000 0.250 20 N C -0.520 175.001 175.510 0.018 0.000 1.136 20 N CA 1.069 54.145 53.050 0.043 0.000 0.757 20 N CB -0.933 37.475 38.487 -0.132 0.000 1.135 20 N HN 0.563 nan 8.380 nan 0.000 0.565 21 K N 0.520 120.996 120.400 0.126 0.000 2.484 21 K HA 0.177 4.497 4.320 -0.000 0.000 0.280 21 K C 1.361 178.070 176.600 0.181 0.000 1.013 21 K CA 0.656 57.006 56.287 0.105 0.000 1.029 21 K CB 0.550 33.106 32.500 0.095 0.000 0.902 21 K HN 0.235 nan 8.250 nan 0.000 0.481 22 A N 2.688 125.576 122.820 0.114 0.000 1.968 22 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 22 A C 0.782 178.460 177.584 0.156 0.000 1.169 22 A CA 1.556 53.688 52.037 0.158 0.000 0.638 22 A CB 0.088 19.133 19.000 0.074 0.000 0.812 22 A HN 0.718 nan 8.150 nan 0.000 0.446 23 A N -1.075 121.810 122.820 0.109 0.000 2.539 23 A HA 0.613 4.933 4.320 -0.000 0.000 0.296 23 A C -0.664 176.965 177.584 0.075 0.000 1.073 23 A CA 0.036 52.126 52.037 0.089 0.000 0.700 23 A CB 1.297 20.339 19.000 0.070 0.000 1.296 23 A HN 1.233 nan 8.150 nan 0.000 0.405 24 V N -1.084 118.870 119.914 0.067 0.000 2.735 24 V HA 0.934 5.054 4.120 -0.000 0.000 0.310 24 V C -0.269 175.854 176.094 0.048 0.000 1.061 24 V CA -0.080 62.252 62.300 0.052 0.000 0.913 24 V CB 1.268 33.119 31.823 0.046 0.000 1.005 24 V HN 1.363 nan 8.190 nan 0.000 0.428 25 T N 5.603 120.180 114.554 0.038 0.000 2.893 25 T HA 0.857 5.207 4.350 -0.000 0.000 0.291 25 T C -0.674 174.041 174.700 0.026 0.000 1.028 25 T CA -0.521 61.601 62.100 0.036 0.000 0.995 25 T CB 1.573 70.462 68.868 0.035 0.000 1.051 25 T HN 1.405 nan 8.240 nan 0.000 0.470 26 M N 1.949 121.564 119.600 0.024 0.000 2.773 26 M HA 0.622 5.102 4.480 -0.000 0.000 0.270 26 M C -3.147 173.161 176.300 0.014 0.000 1.238 26 M CA -2.282 53.027 55.300 0.015 0.000 0.832 26 M CB 1.286 33.891 32.600 0.008 0.000 1.672 26 M HN 0.232 nan 8.290 nan 0.000 0.480 27 P HA 0.137 nan 4.420 nan 0.000 0.265 27 P C -0.662 176.641 177.300 0.005 0.000 1.193 27 P CA 0.265 63.370 63.100 0.007 0.000 0.765 27 P CB 0.846 32.548 31.700 0.003 0.000 0.823 28 S N 1.920 117.626 115.700 0.009 0.000 2.652 28 S HA 0.638 5.107 4.470 -0.000 0.000 0.270 28 S C -0.057 174.541 174.600 -0.002 0.000 1.243 28 S CA -0.142 58.061 58.200 0.005 0.000 0.999 28 S CB 0.040 63.252 63.200 0.019 0.000 0.973 28 S HN 0.568 nan 8.310 nan 0.000 0.544 29 S N 2.115 117.808 115.700 -0.012 0.000 2.671 29 S HA 0.517 4.987 4.470 -0.000 0.000 0.277 29 S C 0.312 174.901 174.600 -0.018 0.000 1.165 29 S CA -0.917 57.276 58.200 -0.012 0.000 0.822 29 S CB 1.173 64.363 63.200 -0.017 0.000 1.150 29 S HN 0.599 nan 8.310 nan 0.000 0.479 30 K N -0.266 120.126 120.400 -0.014 0.000 2.057 30 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 30 K C 1.849 178.429 176.600 -0.033 0.000 1.050 30 K CA 1.096 57.374 56.287 -0.016 0.000 0.935 30 K CB -0.697 31.800 32.500 -0.005 0.000 0.715 30 K HN 0.522 nan 8.250 nan 0.000 0.439 31 L N 2.114 123.318 121.223 -0.032 0.000 2.046 31 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 31 L C 1.958 178.789 176.870 -0.065 0.000 1.077 31 L CA 1.812 56.627 54.840 -0.041 0.000 0.747 31 L CB -0.313 41.727 42.059 -0.031 0.000 0.896 31 L HN 0.006 nan 8.230 nan 0.000 0.432 32 K N -1.257 119.103 120.400 -0.066 0.000 2.057 32 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 32 K C 1.961 178.470 176.600 -0.152 0.000 1.049 32 K CA 1.535 57.768 56.287 -0.090 0.000 0.931 32 K CB -0.323 32.137 32.500 -0.066 0.000 0.714 32 K HN 0.237 nan 8.250 nan 0.000 0.440 33 V N 1.211 121.036 119.914 -0.147 0.000 2.407 33 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 33 V C 2.260 178.184 176.094 -0.284 0.000 1.055 33 V CA 1.970 64.122 62.300 -0.247 0.000 1.049 33 V CB -0.509 31.247 31.823 -0.111 0.000 0.662 33 V HN 0.366 nan 8.190 nan 0.000 0.455 34 A N -0.032 122.695 122.820 -0.154 0.000 1.873 34 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 34 A C 2.151 179.651 177.584 -0.140 0.000 1.186 34 A CA 1.744 53.711 52.037 -0.117 0.000 0.616 34 A CB -0.502 18.463 19.000 -0.058 0.000 0.823 34 A HN 0.483 nan 8.150 nan 0.000 0.442 35 I N -0.016 120.474 120.570 -0.133 0.000 2.208 35 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 35 I C 2.972 178.989 176.117 -0.166 0.000 1.097 35 I CA 1.167 62.397 61.300 -0.117 0.000 1.363 35 I CB -0.324 37.616 38.000 -0.100 0.000 1.051 35 I HN 0.360 nan 8.210 nan 0.000 0.413 36 A N 0.770 123.409 122.820 -0.301 0.000 1.908 36 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 36 A C 2.063 179.392 177.584 -0.425 0.000 1.181 36 A CA 2.473 54.253 52.037 -0.428 0.000 0.627 36 A CB -1.023 17.507 19.000 -0.783 0.000 0.818 36 A HN 0.522 nan 8.150 nan 0.000 0.445 37 N N -0.352 118.040 118.700 -0.513 0.000 2.104 37 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 37 N C 1.431 176.961 175.510 0.033 0.000 1.024 37 N CA 1.791 54.767 53.050 -0.124 0.000 0.853 37 N CB -0.261 38.194 38.487 -0.053 0.000 1.008 37 N HN 0.160 nan 8.380 nan 0.000 0.424 38 V N 0.187 120.096 119.914 -0.007 0.000 2.307 38 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 38 V C 2.076 178.228 176.094 0.096 0.000 1.045 38 V CA 1.002 63.330 62.300 0.046 0.000 1.024 38 V CB -0.530 31.310 31.823 0.028 0.000 0.651 38 V HN 0.324 nan 8.190 nan 0.000 0.449 39 L N -0.029 121.242 121.223 0.080 0.000 2.187 39 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 39 L C 2.276 179.269 176.870 0.205 0.000 1.100 39 L CA 1.809 56.750 54.840 0.169 0.000 0.765 39 L CB -0.959 41.158 42.059 0.098 0.000 0.904 39 L HN 0.312 nan 8.230 nan 0.000 0.437 40 K N -0.612 119.889 120.400 0.170 0.000 2.067 40 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 40 K C 1.919 178.593 176.600 0.123 0.000 1.048 40 K CA 0.756 57.153 56.287 0.183 0.000 0.954 40 K CB 0.168 32.850 32.500 0.303 0.000 0.737 40 K HN 0.255 nan 8.250 nan 0.000 0.444 41 E N 0.774 121.045 120.200 0.118 0.000 2.070 41 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 41 E C -0.164 176.465 176.600 0.048 0.000 1.004 41 E CA 1.115 57.561 56.400 0.077 0.000 0.805 41 E CB 0.112 29.857 29.700 0.074 0.000 0.744 41 E HN 0.196 nan 8.360 nan 0.000 0.451 42 E N 0.695 120.940 120.200 0.074 0.000 1.996 42 E HA 0.111 4.461 4.350 -0.000 0.000 0.280 42 E C 0.085 176.585 176.600 -0.166 0.000 1.092 42 E CA -0.084 56.323 56.400 0.012 0.000 0.862 42 E CB 0.548 30.360 29.700 0.187 0.000 1.066 42 E HN 0.232 nan 8.360 nan 0.000 0.396 43 G N 2.764 111.422 108.800 -0.236 0.000 2.676 43 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.245 43 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.245 43 G C 0.227 174.902 174.900 -0.376 0.000 0.715 43 G CA 0.251 45.196 45.100 -0.258 0.000 1.912 43 G HN 0.362 nan 8.290 nan 0.000 0.565 44 F N -0.378 119.585 119.950 0.022 0.000 2.714 44 F HA 0.326 4.853 4.527 -0.000 0.000 0.294 44 F C 1.290 177.085 175.800 -0.007 0.000 1.120 44 F CA -0.330 57.672 58.000 0.002 0.000 1.398 44 F CB 0.230 39.230 39.000 -0.001 0.000 1.120 44 F HN 0.340 nan 8.300 nan 0.000 0.589 45 I N -4.163 116.500 120.570 0.154 0.000 2.894 45 I HA 0.410 4.580 4.170 -0.000 0.000 0.302 45 I C 0.677 176.847 176.117 0.088 0.000 1.188 45 I CA -0.818 60.546 61.300 0.107 0.000 1.014 45 I CB 2.086 40.165 38.000 0.133 0.000 1.242 45 I HN -0.214 nan 8.210 nan 0.000 0.430 46 E N 1.091 121.332 120.200 0.068 0.000 2.028 46 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 46 E C -0.325 176.306 176.600 0.053 0.000 0.984 46 E CA 1.398 57.828 56.400 0.050 0.000 0.800 46 E CB 0.373 30.099 29.700 0.043 0.000 0.758 46 E HN 0.759 nan 8.360 nan 0.000 0.448 47 D N -2.373 118.069 120.400 0.070 0.000 2.623 47 D HA 0.243 4.883 4.640 -0.000 0.000 0.241 47 D C -1.681 174.691 176.300 0.120 0.000 1.241 47 D CA -0.614 53.397 54.000 0.019 0.000 0.788 47 D CB 1.166 41.929 40.800 -0.061 0.000 1.413 47 D HN 0.017 nan 8.370 nan 0.000 0.429 48 F N -0.348 119.615 119.950 0.021 0.000 2.577 48 F HA 0.798 5.325 4.527 -0.000 0.000 0.318 48 F C -0.740 175.070 175.800 0.017 0.000 1.065 48 F CA -0.887 57.126 58.000 0.020 0.000 0.929 48 F CB 1.559 40.571 39.000 0.020 0.000 1.237 48 F HN 0.236 nan 8.300 nan 0.000 0.468 49 K N 1.011 121.490 120.400 0.132 0.000 2.556 49 K HA 0.754 5.074 4.320 -0.000 0.000 0.274 49 K C -2.265 174.415 176.600 0.133 0.000 0.966 49 K CA -0.991 55.337 56.287 0.068 0.000 0.865 49 K CB 2.300 34.782 32.500 -0.030 0.000 1.444 49 K HN 0.609 nan 8.250 nan 0.000 0.433 50 V N 1.337 121.316 119.914 0.108 0.000 2.483 50 V HA 0.271 4.391 4.120 -0.000 0.000 0.295 50 V C 0.537 176.661 176.094 0.051 0.000 1.035 50 V CA -0.674 61.678 62.300 0.088 0.000 0.896 50 V CB 1.306 33.186 31.823 0.094 0.000 0.986 50 V HN 0.884 nan 8.190 nan 0.000 0.447 51 E N 2.160 122.385 120.200 0.042 0.000 4.495 51 E HA 0.415 4.765 4.350 -0.000 0.000 0.377 51 E C 1.154 177.768 176.600 0.025 0.000 1.395 51 E CA 0.318 56.736 56.400 0.029 0.000 2.229 51 E CB 0.231 29.947 29.700 0.026 0.000 1.608 51 E HN 0.839 nan 8.360 nan 0.000 0.797 52 G N -0.156 108.656 108.800 0.019 0.000 2.394 52 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.256 52 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.256 52 G C -0.336 174.573 174.900 0.016 0.000 1.504 52 G CA -0.012 45.098 45.100 0.016 0.000 1.051 52 G HN 0.456 nan 8.290 nan 0.000 0.550 53 D N -3.057 117.351 120.400 0.013 0.000 2.272 53 D HA 0.456 5.096 4.640 -0.000 0.000 0.247 53 D C 1.277 177.583 176.300 0.011 0.000 0.990 53 D CA 0.347 54.355 54.000 0.012 0.000 0.931 53 D CB 1.351 42.157 40.800 0.010 0.000 1.195 53 D HN 0.373 nan 8.370 nan 0.000 0.477 54 T N 0.439 114.999 114.554 0.010 0.000 12.053 54 T HA -0.345 4.005 4.350 -0.000 0.000 0.419 54 T C 0.643 175.348 174.700 0.009 0.000 1.444 54 T CA 2.331 64.437 62.100 0.009 0.000 2.397 54 T CB -0.956 67.916 68.868 0.007 0.000 2.865 54 T HN 0.543 nan 8.240 nan 0.000 0.878 55 K N 3.405 123.811 120.400 0.010 0.000 2.602 55 K HA 0.412 4.732 4.320 -0.000 0.000 0.201 55 K C -3.051 173.557 176.600 0.013 0.000 1.070 55 K CA -1.852 54.441 56.287 0.010 0.000 1.026 55 K CB 1.108 33.613 32.500 0.009 0.000 1.534 55 K HN 0.192 nan 8.250 nan 0.000 0.560 56 P HA 0.147 nan 4.420 nan 0.000 0.275 56 P C -1.136 176.177 177.300 0.022 0.000 1.228 56 P CA -0.315 62.797 63.100 0.020 0.000 0.786 56 P CB 0.973 32.686 31.700 0.023 0.000 0.927 57 E N 0.894 121.110 120.200 0.027 0.000 2.210 57 E HA 0.432 4.782 4.350 -0.000 0.000 0.266 57 E C -1.095 175.531 176.600 0.043 0.000 0.883 57 E CA -1.004 55.413 56.400 0.029 0.000 0.761 57 E CB 1.736 31.452 29.700 0.027 0.000 1.156 57 E HN 0.230 nan 8.360 nan 0.000 0.412 58 L N 2.377 123.626 121.223 0.044 0.000 2.275 58 L HA 0.295 4.635 4.340 -0.000 0.000 0.288 58 L C -0.525 176.388 176.870 0.072 0.000 1.046 58 L CA 0.072 54.952 54.840 0.066 0.000 0.805 58 L CB 0.974 43.060 42.059 0.045 0.000 1.193 58 L HN 0.493 nan 8.230 nan 0.000 0.426 59 E N 5.223 125.482 120.200 0.098 0.000 2.156 59 E HA 0.457 4.807 4.350 -0.000 0.000 0.279 59 E C -1.384 175.293 176.600 0.128 0.000 0.965 59 E CA -0.535 55.919 56.400 0.090 0.000 0.789 59 E CB 1.210 30.953 29.700 0.072 0.000 1.098 59 E HN 0.587 nan 8.360 nan 0.000 0.397 60 L N 2.867 124.155 121.223 0.107 0.000 2.322 60 L HA 0.403 4.743 4.340 -0.000 0.000 0.281 60 L C -0.213 176.718 176.870 0.102 0.000 1.014 60 L CA -0.825 54.091 54.840 0.127 0.000 0.815 60 L CB 1.833 43.951 42.059 0.099 0.000 1.247 60 L HN 0.430 nan 8.230 nan 0.000 0.421 61 T N 3.891 118.509 114.554 0.106 0.000 2.762 61 T HA 0.478 4.828 4.350 -0.000 0.000 0.303 61 T C 0.336 175.087 174.700 0.086 0.000 0.977 61 T CA -0.545 61.610 62.100 0.091 0.000 0.961 61 T CB 0.310 69.222 68.868 0.073 0.000 0.944 61 T HN 0.276 nan 8.240 nan 0.000 0.481 62 L N 2.430 123.705 121.223 0.087 0.000 2.476 62 L HA 0.433 4.773 4.340 -0.000 0.000 0.255 62 L C 0.780 177.626 176.870 -0.040 0.000 1.218 62 L CA -0.446 54.396 54.840 0.004 0.000 0.819 62 L CB 0.335 42.382 42.059 -0.020 0.000 1.119 62 L HN 0.415 nan 8.230 nan 0.000 0.485 63 K N 0.380 120.630 120.400 -0.250 0.000 2.371 63 K HA 0.530 4.850 4.320 -0.000 0.000 0.251 63 K C -1.882 174.453 176.600 -0.442 0.000 0.934 63 K CA -0.703 55.484 56.287 -0.165 0.000 0.798 63 K CB 1.866 34.335 32.500 -0.052 0.000 1.204 63 K HN 0.318 nan 8.250 nan 0.000 0.427 64 Y N 1.611 121.954 120.300 0.073 0.000 2.421 64 Y HA 0.304 4.854 4.550 -0.000 0.000 0.339 64 Y C -0.777 175.185 175.900 0.103 0.000 0.996 64 Y CA -0.775 57.380 58.100 0.091 0.000 1.046 64 Y CB 1.492 39.988 38.460 0.059 0.000 1.226 64 Y HN 0.472 nan 8.280 nan 0.000 0.445 65 F N 4.270 124.300 119.950 0.133 0.000 2.395 65 F HA 0.290 4.817 4.527 0.000 0.000 0.347 65 F C 0.057 175.905 175.800 0.079 0.000 1.157 65 F CA -0.478 57.567 58.000 0.076 0.000 1.272 65 F CB -0.048 38.974 39.000 0.036 0.000 1.607 65 F HN 0.709 nan 8.300 nan 0.000 0.571 66 Q N 3.088 122.940 119.800 0.086 0.000 2.463 66 Q HA -0.217 4.123 4.340 -0.000 0.000 0.299 66 Q C 0.865 176.951 176.000 0.145 0.000 1.353 66 Q CA 1.001 56.855 55.803 0.084 0.000 0.828 66 Q CB -1.579 27.207 28.738 0.081 0.000 1.157 66 Q HN 1.137 nan 8.270 nan 0.000 0.436 67 G N -1.483 107.409 108.800 0.153 0.000 2.184 67 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.206 67 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.206 67 G C 0.009 175.018 174.900 0.182 0.000 0.995 67 G CA 0.069 45.241 45.100 0.119 0.000 0.651 67 G HN 0.208 nan 8.290 nan 0.000 0.511 68 K N 0.027 120.589 120.400 0.271 0.000 2.306 68 K HA 0.810 5.130 4.320 -0.000 0.000 0.236 68 K C 0.078 176.872 176.600 0.324 0.000 1.013 68 K CA -0.175 56.262 56.287 0.249 0.000 0.857 68 K CB 1.864 34.471 32.500 0.177 0.000 1.214 68 K HN 0.442 nan 8.250 nan 0.000 0.449 69 A N 1.091 124.024 122.820 0.188 0.000 2.310 69 A HA 0.280 4.600 4.320 -0.000 0.000 0.299 69 A C 0.799 178.394 177.584 0.018 0.000 1.147 69 A CA -0.523 51.523 52.037 0.016 0.000 0.818 69 A CB 0.913 19.925 19.000 0.020 0.000 1.096 69 A HN 0.484 nan 8.150 nan 0.000 0.495 70 V N 2.408 122.304 119.914 -0.030 0.000 2.591 70 V HA -0.071 4.049 4.120 -0.000 0.000 0.249 70 V C 0.894 177.088 176.094 0.168 0.000 1.053 70 V CA 1.045 63.382 62.300 0.062 0.000 1.068 70 V CB -0.183 31.664 31.823 0.041 0.000 0.689 70 V HN 0.563 nan 8.190 nan 0.000 0.462 71 V N 1.166 121.164 119.914 0.140 0.000 2.372 71 V HA 0.120 4.240 4.120 -0.000 0.000 0.261 71 V C 1.219 177.344 176.094 0.050 0.000 1.055 71 V CA 0.201 62.578 62.300 0.128 0.000 0.930 71 V CB 0.717 32.557 31.823 0.029 0.000 1.031 71 V HN 0.459 nan 8.190 nan 0.000 0.479 72 E N 2.561 122.796 120.200 0.059 0.000 2.170 72 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 72 E C 0.546 177.150 176.600 0.005 0.000 0.981 72 E CA 0.760 57.179 56.400 0.031 0.000 0.830 72 E CB 0.431 30.153 29.700 0.037 0.000 0.775 72 E HN 0.821 nan 8.360 nan 0.000 0.470 73 S N -0.464 115.224 115.700 -0.020 0.000 2.535 73 S HA 0.493 4.963 4.470 -0.000 0.000 0.272 73 S C -1.013 173.547 174.600 -0.066 0.000 1.149 73 S CA -0.996 57.186 58.200 -0.029 0.000 0.888 73 S CB 1.492 64.686 63.200 -0.010 0.000 1.110 73 S HN 0.145 nan 8.310 nan 0.000 0.463 74 I N 1.643 122.176 120.570 -0.062 0.000 2.497 74 I HA 0.462 4.632 4.170 -0.000 0.000 0.284 74 I C -1.434 174.645 176.117 -0.065 0.000 1.060 74 I CA -0.245 61.003 61.300 -0.088 0.000 1.071 74 I CB 1.598 39.530 38.000 -0.113 0.000 1.216 74 I HN 0.842 nan 8.210 nan 0.000 0.442 75 Q N 6.272 126.035 119.800 -0.061 0.000 2.345 75 Q HA 0.557 4.897 4.340 -0.000 0.000 0.268 75 Q C -0.760 175.148 176.000 -0.154 0.000 1.054 75 Q CA -0.946 54.806 55.803 -0.085 0.000 0.835 75 Q CB 2.411 31.117 28.738 -0.054 0.000 1.339 75 Q HN 0.517 nan 8.270 nan 0.000 0.447 76 R N 0.890 121.300 120.500 -0.150 0.000 2.539 76 R HA 0.236 4.576 4.340 -0.000 0.000 0.275 76 R C -0.048 176.096 176.300 -0.261 0.000 1.077 76 R CA 0.121 56.112 56.100 -0.182 0.000 1.097 76 R CB 1.076 31.297 30.300 -0.132 0.000 1.018 76 R HN 0.531 nan 8.270 nan 0.000 0.483 77 V N 0.410 120.137 119.914 -0.310 0.000 3.240 77 V HA 0.035 4.155 4.120 -0.000 0.000 0.218 77 V C 0.668 176.618 176.094 -0.241 0.000 1.190 77 V CA 0.445 62.530 62.300 -0.359 0.000 1.280 77 V CB 0.257 31.737 31.823 -0.572 0.000 1.244 77 V HN 0.696 nan 8.190 nan 0.000 0.512 78 S N 0.917 116.479 115.700 -0.229 0.000 2.537 78 S HA 0.546 5.016 4.470 -0.000 0.000 0.275 78 S C -0.297 174.202 174.600 -0.168 0.000 1.272 78 S CA -0.393 57.676 58.200 -0.217 0.000 1.050 78 S CB 0.147 63.194 63.200 -0.254 0.000 0.961 78 S HN 0.411 nan 8.310 nan 0.000 0.496 79 R N 3.258 123.670 120.500 -0.146 0.000 2.808 79 R HA 0.501 4.841 4.340 -0.000 0.000 0.272 79 R C -2.902 173.344 176.300 -0.090 0.000 0.995 79 R CA -2.414 53.623 56.100 -0.105 0.000 0.917 79 R CB 1.307 31.554 30.300 -0.089 0.000 1.217 79 R HN 0.424 nan 8.270 nan 0.000 0.471 80 P HA -0.002 nan 4.420 nan 0.000 0.266 80 P C 0.335 177.610 177.300 -0.043 0.000 1.215 80 P CA 0.831 63.905 63.100 -0.043 0.000 0.763 80 P CB 0.927 32.608 31.700 -0.031 0.000 0.806 81 G N 3.333 112.110 108.800 -0.038 0.000 2.612 81 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.200 81 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.200 81 G C -0.362 174.513 174.900 -0.042 0.000 1.053 81 G CA -0.268 44.811 45.100 -0.035 0.000 0.707 81 G HN 0.551 nan 8.290 nan 0.000 0.497 82 L N 1.224 122.409 121.223 -0.065 0.000 2.595 82 L HA 0.542 4.882 4.340 -0.000 0.000 0.259 82 L C -0.192 176.597 176.870 -0.135 0.000 1.033 82 L CA -0.862 53.930 54.840 -0.079 0.000 0.901 82 L CB 1.251 43.265 42.059 -0.074 0.000 1.151 82 L HN 0.162 nan 8.230 nan 0.000 0.453 83 R N 2.769 123.175 120.500 -0.158 0.000 2.442 83 R HA 0.443 4.783 4.340 -0.000 0.000 0.291 83 R C -0.541 175.458 176.300 -0.502 0.000 1.069 83 R CA 0.210 56.103 56.100 -0.344 0.000 1.022 83 R CB 0.425 30.562 30.300 -0.272 0.000 0.976 83 R HN 0.319 nan 8.270 nan 0.000 0.443 84 I N 5.644 125.837 120.570 -0.627 0.000 2.418 84 I HA 0.277 4.447 4.170 -0.000 0.000 0.287 84 I C -0.830 174.981 176.117 -0.510 0.000 1.008 84 I CA -0.781 60.260 61.300 -0.432 0.000 1.104 84 I CB 1.045 38.904 38.000 -0.234 0.000 1.264 84 I HN 0.560 nan 8.210 nan 0.000 0.438 85 Y N 5.206 125.502 120.300 -0.008 0.000 2.536 85 Y HA 0.643 5.192 4.550 -0.000 0.000 0.347 85 Y C 0.069 175.973 175.900 0.006 0.000 1.000 85 Y CA -1.066 57.033 58.100 -0.002 0.000 1.051 85 Y CB 2.037 40.495 38.460 -0.004 0.000 1.259 85 Y HN 0.250 nan 8.280 nan 0.000 0.468 86 K N 1.860 122.366 120.400 0.176 0.000 2.468 86 K HA 0.462 4.782 4.320 -0.000 0.000 0.252 86 K C -0.735 175.913 176.600 0.080 0.000 0.932 86 K CA -0.904 55.445 56.287 0.104 0.000 0.794 86 K CB 2.622 35.169 32.500 0.080 0.000 1.241 86 K HN 0.730 nan 8.250 nan 0.000 0.428 87 R N 1.030 121.564 120.500 0.056 0.000 2.707 87 R HA 0.129 4.469 4.340 -0.000 0.000 0.270 87 R C 1.490 177.810 176.300 0.033 0.000 1.083 87 R CA -0.432 55.690 56.100 0.036 0.000 1.182 87 R CB 0.579 30.893 30.300 0.024 0.000 1.084 87 R HN 0.540 nan 8.270 nan 0.000 0.528 88 K N 1.121 121.536 120.400 0.025 0.000 2.077 88 K HA -0.275 4.045 4.320 -0.000 0.000 0.213 88 K C 0.701 177.313 176.600 0.020 0.000 1.051 88 K CA 2.071 58.371 56.287 0.022 0.000 0.929 88 K CB -0.059 32.450 32.500 0.016 0.000 0.715 88 K HN 0.520 nan 8.250 nan 0.000 0.451 89 D N -0.050 120.361 120.400 0.018 0.000 2.347 89 D HA -0.047 4.593 4.640 -0.000 0.000 0.213 89 D C 1.147 177.457 176.300 0.017 0.000 0.985 89 D CA 0.622 54.631 54.000 0.015 0.000 0.879 89 D CB 0.287 41.094 40.800 0.012 0.000 0.919 89 D HN 0.391 nan 8.370 nan 0.000 0.526 90 E N -0.174 120.040 120.200 0.023 0.000 2.447 90 E HA 0.105 4.455 4.350 -0.000 0.000 0.195 90 E C 0.509 177.127 176.600 0.030 0.000 1.028 90 E CA -0.179 56.237 56.400 0.027 0.000 0.876 90 E CB 0.600 30.322 29.700 0.035 0.000 0.885 90 E HN 0.185 nan 8.360 nan 0.000 0.500 91 L N 1.959 123.199 121.223 0.029 0.000 2.473 91 L HA 0.132 4.472 4.340 -0.000 0.000 0.268 91 L C -2.001 174.878 176.870 0.014 0.000 1.215 91 L CA -1.904 52.955 54.840 0.032 0.000 0.823 91 L CB -0.287 41.791 42.059 0.032 0.000 1.099 91 L HN -0.175 nan 8.230 nan 0.000 0.483 92 P HA -0.132 nan 4.420 nan 0.000 0.261 92 P C -0.499 176.788 177.300 -0.021 0.000 1.158 92 P CA 0.565 63.647 63.100 -0.031 0.000 0.758 92 P CB 0.323 31.981 31.700 -0.070 0.000 0.763 93 K N 2.717 123.102 120.400 -0.024 0.000 2.593 93 K HA 0.261 4.581 4.320 -0.000 0.000 0.208 93 K C -0.334 176.256 176.600 -0.017 0.000 1.051 93 K CA -0.222 56.057 56.287 -0.014 0.000 1.111 93 K CB -0.433 32.061 32.500 -0.010 0.000 0.849 93 K HN 0.154 nan 8.250 nan 0.000 0.479 94 V N 0.519 120.419 119.914 -0.024 0.000 5.508 94 V HA -0.329 3.791 4.120 -0.000 0.000 0.309 94 V C 0.871 176.949 176.094 -0.027 0.000 0.366 94 V CA 1.676 63.963 62.300 -0.022 0.000 0.731 94 V CB -3.009 28.806 31.823 -0.013 0.000 0.549 94 V HN 0.647 nan 8.190 nan 0.000 1.455 95 M N -0.710 118.867 119.600 -0.038 0.000 2.556 95 M HA 0.600 5.080 4.480 -0.000 0.000 0.264 95 M C 1.167 177.441 176.300 -0.044 0.000 1.163 95 M CA 1.370 56.648 55.300 -0.038 0.000 1.186 95 M CB 0.182 32.759 32.600 -0.037 0.000 1.321 95 M HN 0.630 nan 8.290 nan 0.000 0.485 96 A N 2.024 124.806 122.820 -0.064 0.000 2.451 96 A HA 0.505 4.825 4.320 -0.000 0.000 0.266 96 A C 0.984 178.544 177.584 -0.041 0.000 1.119 96 A CA 0.020 52.018 52.037 -0.065 0.000 0.786 96 A CB -0.340 18.594 19.000 -0.111 0.000 1.061 96 A HN 0.639 nan 8.150 nan 0.000 0.503 97 G N 1.145 109.930 108.800 -0.025 0.000 3.562 97 G HA2 0.428 4.388 3.960 -0.000 0.000 0.279 97 G HA3 0.428 4.388 3.960 -0.000 0.000 0.279 97 G C 0.122 175.022 174.900 0.000 0.000 1.314 97 G CA 0.279 45.371 45.100 -0.013 0.000 1.189 97 G HN 0.822 nan 8.290 nan 0.000 0.562 98 L N -1.758 119.473 121.223 0.015 0.000 5.787 98 L HA 0.196 4.536 4.340 -0.000 0.000 0.587 98 L C 1.310 178.243 176.870 0.104 0.000 0.591 98 L CA 0.192 55.065 54.840 0.056 0.000 2.491 98 L CB -0.332 41.760 42.059 0.055 0.000 1.936 98 L HN 0.214 nan 8.230 nan 0.000 0.568 99 G N 1.582 110.403 108.800 0.035 0.000 2.380 99 G HA2 0.423 4.383 3.960 -0.000 0.000 0.242 99 G HA3 0.423 4.383 3.960 -0.000 0.000 0.242 99 G C -0.305 174.602 174.900 0.013 0.000 1.298 99 G CA 0.295 45.392 45.100 -0.004 0.000 0.878 99 G HN 0.318 nan 8.290 nan 0.000 0.542 100 I N 0.200 120.785 120.570 0.026 0.000 2.569 100 I HA 0.830 5.000 4.170 -0.000 0.000 0.296 100 I C 0.120 176.255 176.117 0.031 0.000 1.028 100 I CA -1.234 60.093 61.300 0.044 0.000 1.082 100 I CB 2.359 40.434 38.000 0.125 0.000 1.264 100 I HN 0.574 nan 8.210 nan 0.000 0.429 101 A N 5.426 128.280 122.820 0.057 0.000 2.306 101 A HA 0.787 5.107 4.320 -0.000 0.000 0.314 101 A C -0.471 177.170 177.584 0.094 0.000 1.164 101 A CA -0.649 51.486 52.037 0.163 0.000 0.822 101 A CB 1.225 20.350 19.000 0.208 0.000 1.130 101 A HN 0.650 nan 8.150 nan 0.000 0.496 102 V N 2.643 122.601 119.914 0.073 0.000 2.394 102 V HA 0.463 4.583 4.120 -0.000 0.000 0.282 102 V C -0.319 175.791 176.094 0.026 0.000 1.031 102 V CA -0.309 62.010 62.300 0.031 0.000 0.881 102 V CB 1.318 33.138 31.823 -0.004 0.000 0.982 102 V HN 0.635 nan 8.190 nan 0.000 0.451 103 V N 3.606 123.536 119.914 0.028 0.000 2.656 103 V HA 0.448 4.568 4.120 -0.000 0.000 0.307 103 V C 0.062 176.171 176.094 0.025 0.000 1.051 103 V CA -0.462 61.857 62.300 0.032 0.000 0.893 103 V CB 2.270 34.120 31.823 0.044 0.000 0.999 103 V HN 0.840 nan 8.190 nan 0.000 0.426 104 S N 3.626 119.343 115.700 0.028 0.000 2.410 104 S HA 0.570 5.040 4.470 -0.000 0.000 0.304 104 S C 0.046 174.671 174.600 0.042 0.000 1.095 104 S CA -0.196 58.021 58.200 0.029 0.000 1.089 104 S CB 0.326 63.543 63.200 0.028 0.000 0.968 104 S HN 1.051 nan 8.310 nan 0.000 0.480 105 T N 1.306 115.879 114.554 0.031 0.000 2.950 105 T HA 0.422 4.772 4.350 -0.000 0.000 0.288 105 T C 1.321 176.032 174.700 0.019 0.000 1.035 105 T CA -0.155 61.962 62.100 0.028 0.000 1.028 105 T CB 1.187 70.070 68.868 0.025 0.000 1.109 105 T HN 0.649 nan 8.240 nan 0.000 0.514 106 S N 0.030 115.737 115.700 0.013 0.000 2.584 106 S HA -0.007 4.463 4.470 -0.000 0.000 0.240 106 S C 1.102 175.706 174.600 0.008 0.000 0.975 106 S CA 0.274 58.478 58.200 0.007 0.000 0.949 106 S CB -0.451 62.748 63.200 -0.001 0.000 0.761 106 S HN 0.625 nan 8.310 nan 0.000 0.536 107 K N 1.030 121.436 120.400 0.011 0.000 2.387 107 K HA 0.429 4.749 4.320 -0.000 0.000 0.203 107 K C 0.843 177.451 176.600 0.013 0.000 1.030 107 K CA 0.519 56.813 56.287 0.011 0.000 1.099 107 K CB 0.539 33.046 32.500 0.011 0.000 0.863 107 K HN 0.537 nan 8.250 nan 0.000 0.529 108 G N -0.030 108.778 108.800 0.013 0.000 2.355 108 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.619 108 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.619 108 G C -1.358 173.550 174.900 0.012 0.000 1.337 108 G CA -0.988 44.119 45.100 0.012 0.000 0.993 108 G HN -0.147 nan 8.290 nan 0.000 0.599 109 V N 1.768 121.686 119.914 0.007 0.000 2.488 109 V HA 0.649 4.769 4.120 -0.000 0.000 0.277 109 V C 0.951 177.051 176.094 0.011 0.000 1.046 109 V CA 1.132 63.434 62.300 0.005 0.000 0.986 109 V CB 0.391 32.208 31.823 -0.010 0.000 0.989 109 V HN 1.007 nan 8.190 nan 0.000 0.475 110 M N 3.212 122.822 119.600 0.018 0.000 2.924 110 M HA 0.657 5.137 4.480 -0.000 0.000 0.271 110 M C -0.213 176.107 176.300 0.032 0.000 1.280 110 M CA -0.851 54.464 55.300 0.026 0.000 0.813 110 M CB 2.104 34.719 32.600 0.026 0.000 1.658 110 M HN 0.437 nan 8.290 nan 0.000 0.467 111 T N -2.136 112.441 114.554 0.039 0.000 2.788 111 T HA 0.178 4.528 4.350 -0.000 0.000 0.287 111 T C 0.825 175.550 174.700 0.041 0.000 1.007 111 T CA 0.132 62.260 62.100 0.046 0.000 1.005 111 T CB 0.453 69.354 68.868 0.055 0.000 1.012 111 T HN 0.812 nan 8.240 nan 0.000 0.530 112 D N 0.875 121.301 120.400 0.044 0.000 2.182 112 D HA -0.219 4.421 4.640 -0.000 0.000 0.201 112 D C 1.903 178.220 176.300 0.028 0.000 0.986 112 D CA 1.001 55.023 54.000 0.037 0.000 0.847 112 D CB -0.226 40.595 40.800 0.035 0.000 0.942 112 D HN 0.557 nan 8.370 nan 0.000 0.467 113 R N 0.530 121.046 120.500 0.027 0.000 2.092 113 R HA 0.052 4.392 4.340 -0.000 0.000 0.231 113 R C 2.543 178.857 176.300 0.022 0.000 1.119 113 R CA 1.500 57.614 56.100 0.022 0.000 0.970 113 R CB -0.304 30.010 30.300 0.023 0.000 0.864 113 R HN 0.289 nan 8.270 nan 0.000 0.440 114 A N 0.122 122.958 122.820 0.027 0.000 1.929 114 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 114 A C 2.219 179.816 177.584 0.022 0.000 1.176 114 A CA 1.384 53.436 52.037 0.024 0.000 0.628 114 A CB -0.561 18.456 19.000 0.028 0.000 0.816 114 A HN 0.400 nan 8.150 nan 0.000 0.444 115 A N -0.323 122.511 122.820 0.025 0.000 1.930 115 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 115 A C 2.230 179.827 177.584 0.021 0.000 1.175 115 A CA 1.311 53.363 52.037 0.024 0.000 0.627 115 A CB -0.445 18.573 19.000 0.030 0.000 0.815 115 A HN 0.483 nan 8.150 nan 0.000 0.443 116 R N -0.898 119.614 120.500 0.020 0.000 2.096 116 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 116 R C 2.426 178.734 176.300 0.014 0.000 1.127 116 R CA 1.603 57.713 56.100 0.016 0.000 0.968 116 R CB -0.203 30.106 30.300 0.014 0.000 0.861 116 R HN 0.720 nan 8.270 nan 0.000 0.440 117 Q N -0.426 119.383 119.800 0.014 0.000 2.245 117 Q HA -0.006 4.333 4.340 -0.000 0.000 0.201 117 Q C 1.401 177.408 176.000 0.012 0.000 0.955 117 Q CA 1.008 56.819 55.803 0.012 0.000 0.870 117 Q CB 0.279 29.025 28.738 0.013 0.000 0.945 117 Q HN 0.294 nan 8.270 nan 0.000 0.461 118 A N -0.373 122.455 122.820 0.013 0.000 2.251 118 A HA 0.275 4.595 4.320 -0.000 0.000 0.209 118 A C 1.256 178.847 177.584 0.011 0.000 1.187 118 A CA 0.782 52.826 52.037 0.012 0.000 0.823 118 A CB -0.212 18.796 19.000 0.014 0.000 0.846 118 A HN 0.488 nan 8.150 nan 0.000 0.486 119 G N -0.826 107.981 108.800 0.011 0.000 2.225 119 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.264 119 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.264 119 G C -0.198 174.708 174.900 0.011 0.000 1.060 119 G CA 0.482 45.588 45.100 0.010 0.000 0.833 119 G HN 0.510 nan 8.290 nan 0.000 0.498 120 L N -0.625 120.606 121.223 0.014 0.000 2.370 120 L HA 0.821 5.161 4.340 -0.000 0.000 0.266 120 L C 1.068 177.952 176.870 0.022 0.000 1.002 120 L CA -0.626 54.223 54.840 0.016 0.000 0.818 120 L CB 1.954 44.023 42.059 0.016 0.000 1.325 120 L HN 0.229 nan 8.230 nan 0.000 0.418 121 G N -0.070 108.745 108.800 0.025 0.000 2.702 121 G HA2 0.853 4.813 3.960 -0.000 0.000 0.254 121 G HA3 0.853 4.813 3.960 -0.000 0.000 0.254 121 G C -0.385 174.544 174.900 0.048 0.000 1.380 121 G CA -0.166 44.957 45.100 0.039 0.000 1.042 121 G HN 0.950 nan 8.290 nan 0.000 0.557 122 G N -1.732 107.114 108.800 0.078 0.000 2.327 122 G HA2 0.350 4.310 3.960 -0.000 0.000 0.291 122 G HA3 0.350 4.310 3.960 -0.000 0.000 0.291 122 G C -1.423 173.586 174.900 0.181 0.000 1.290 122 G CA -0.464 44.699 45.100 0.106 0.000 0.857 122 G HN 0.664 nan 8.290 nan 0.000 0.520 123 E N -0.271 120.047 120.200 0.198 0.000 2.289 123 E HA 0.465 4.815 4.350 -0.000 0.000 0.278 123 E C -0.131 176.479 176.600 0.016 0.000 1.032 123 E CA -0.537 55.947 56.400 0.140 0.000 0.854 123 E CB 0.640 30.416 29.700 0.127 0.000 1.046 123 E HN 0.328 nan 8.360 nan 0.000 0.409 124 I N 6.798 127.339 120.570 -0.049 0.000 2.291 124 I HA 0.068 4.238 4.170 -0.000 0.000 0.292 124 I C 1.037 177.081 176.117 -0.122 0.000 1.064 124 I CA -0.125 61.144 61.300 -0.052 0.000 1.269 124 I CB 0.629 38.612 38.000 -0.028 0.000 1.418 124 I HN 0.698 nan 8.210 nan 0.000 0.485 125 I N 5.524 126.040 120.570 -0.090 0.000 2.277 125 I HA -0.081 4.089 4.170 -0.000 0.000 0.243 125 I C 0.829 176.848 176.117 -0.162 0.000 1.094 125 I CA 0.911 62.145 61.300 -0.111 0.000 1.393 125 I CB 0.109 38.066 38.000 -0.072 0.000 1.078 125 I HN 0.733 nan 8.210 nan 0.000 0.417 126 C N -2.865 116.338 119.300 -0.162 0.000 3.275 126 C HA 0.414 4.874 4.460 -0.000 0.000 0.340 126 C C -1.189 173.745 174.990 -0.094 0.000 1.366 126 C CA -1.498 57.391 59.018 -0.216 0.000 1.227 126 C CB 0.443 28.100 27.740 -0.139 0.000 1.512 126 C HN 0.209 nan 8.230 nan 0.000 0.461 127 Y N 0.781 121.024 120.300 -0.095 0.000 2.341 127 Y HA 0.677 5.227 4.550 -0.000 0.000 0.338 127 Y C 0.270 176.071 175.900 -0.164 0.000 0.965 127 Y CA -1.003 57.033 58.100 -0.107 0.000 1.108 127 Y CB 2.006 40.417 38.460 -0.081 0.000 1.180 127 Y HN 0.637 nan 8.280 nan 0.000 0.458 128 V N 2.292 122.160 119.914 -0.077 0.000 2.994 128 V HA 0.958 5.078 4.120 -0.000 0.000 0.318 128 V C -0.132 175.779 176.094 -0.304 0.000 1.085 128 V CA -0.709 61.390 62.300 -0.336 0.000 0.998 128 V CB 1.597 32.968 31.823 -0.754 0.000 1.063 128 V HN 0.924 nan 8.190 nan 0.000 0.447 129 A N 0.000 122.638 122.820 -0.303 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 129 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486