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 2myc_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.074 176.094 -0.033 0.000 1.182 1 V CA 0.000 62.313 62.300 0.022 0.000 1.235 1 V CB 0.000 31.857 31.823 0.056 0.000 1.184 2 L N 3.339 124.508 121.223 -0.090 0.000 2.371 2 L HA 0.738 5.079 4.340 0.002 0.000 0.272 2 L C 1.210 178.013 176.870 -0.113 0.000 1.124 2 L CA 1.043 55.693 54.840 -0.316 0.000 0.816 2 L CB 1.562 42.999 42.059 -1.036 0.000 1.129 2 L HN 1.142 nan 8.230 nan 0.000 0.448 3 S N 0.842 116.485 115.700 -0.096 0.000 2.626 3 S HA 0.114 4.585 4.470 0.002 0.000 0.257 3 S C 0.963 175.638 174.600 0.125 0.000 1.288 3 S CA -0.249 57.969 58.200 0.029 0.000 0.980 3 S CB 0.635 63.838 63.200 0.004 0.000 0.975 3 S HN 0.629 nan 8.310 nan 0.000 0.577 4 E N 0.856 121.157 120.200 0.169 0.000 2.106 4 E HA 0.070 4.422 4.350 0.002 0.000 0.192 4 E C 2.061 178.758 176.600 0.161 0.000 0.984 4 E CA 1.539 58.071 56.400 0.220 0.000 0.806 4 E CB -1.092 28.692 29.700 0.139 0.000 0.750 4 E HN 0.829 nan 8.360 nan 0.000 0.458 5 G N 0.145 108.994 108.800 0.082 0.000 2.408 5 G HA2 -0.253 3.708 3.960 0.002 0.000 0.217 5 G HA3 -0.253 3.708 3.960 0.002 0.000 0.217 5 G C 1.356 176.272 174.900 0.026 0.000 1.150 5 G CA 0.754 45.882 45.100 0.046 0.000 0.776 5 G HN 0.309 nan 8.290 nan 0.000 0.542 6 E N -0.560 119.622 120.200 -0.030 0.000 2.152 6 E HA -0.073 4.278 4.350 0.002 0.000 0.192 6 E C 2.105 178.643 176.600 -0.103 0.000 0.983 6 E CA 0.401 56.730 56.400 -0.120 0.000 0.818 6 E CB -0.160 29.390 29.700 -0.251 0.000 0.758 6 E HN 0.700 nan 8.360 nan 0.000 0.467 7 W N 1.479 122.797 121.300 0.029 0.000 2.425 7 W HA -0.124 4.541 4.660 0.009 0.000 0.277 7 W C 2.394 178.943 176.519 0.051 0.000 1.231 7 W CA 0.552 57.918 57.345 0.035 0.000 1.248 7 W CB 0.112 29.590 29.460 0.029 0.000 1.117 7 W HN 0.128 nan 8.180 nan 0.000 0.568 8 Q N 0.181 120.136 119.800 0.259 0.000 2.046 8 Q HA -0.180 4.161 4.340 0.002 0.000 0.200 8 Q C 2.206 178.314 176.000 0.179 0.000 0.975 8 Q CA 1.478 57.392 55.803 0.186 0.000 0.836 8 Q CB -0.502 28.302 28.738 0.109 0.000 0.896 8 Q HN 0.339 nan 8.270 nan 0.000 0.428 9 L N -0.318 120.982 121.223 0.128 0.000 2.043 9 L HA -0.235 4.106 4.340 0.002 0.000 0.212 9 L C 2.320 179.320 176.870 0.215 0.000 1.075 9 L CA 0.882 55.806 54.840 0.140 0.000 0.752 9 L CB -0.558 41.538 42.059 0.062 0.000 0.891 9 L HN 0.116 nan 8.230 nan 0.000 0.432 10 V N -0.064 119.972 119.914 0.204 0.000 2.261 10 V HA -0.278 3.844 4.120 0.002 0.000 0.246 10 V C 2.315 178.594 176.094 0.307 0.000 1.047 10 V CA 1.774 64.226 62.300 0.253 0.000 1.015 10 V CB -0.365 31.591 31.823 0.222 0.000 0.642 10 V HN 0.340 nan 8.190 nan 0.000 0.446 11 L N -0.810 120.596 121.223 0.304 0.000 2.217 11 L HA -0.154 4.188 4.340 0.002 0.000 0.211 11 L C 2.520 179.540 176.870 0.250 0.000 1.107 11 L CA 1.442 56.450 54.840 0.279 0.000 0.783 11 L CB -0.702 41.489 42.059 0.220 0.000 0.919 11 L HN 0.461 nan 8.230 nan 0.000 0.442 12 H N 0.246 119.404 119.070 0.147 0.000 2.321 12 H HA -0.165 4.392 4.556 0.002 0.000 0.300 12 H C 2.155 177.520 175.328 0.061 0.000 1.087 12 H CA 2.220 58.325 56.048 0.094 0.000 1.319 12 H CB -0.051 29.761 29.762 0.084 0.000 1.379 12 H HN 0.163 nan 8.280 nan 0.000 0.501 13 V N -1.590 118.386 119.914 0.104 0.000 2.407 13 V HA -0.208 3.914 4.120 0.002 0.000 0.248 13 V C 2.339 178.330 176.094 -0.171 0.000 1.055 13 V CA 1.885 64.147 62.300 -0.063 0.000 1.049 13 V CB -1.085 30.797 31.823 0.098 0.000 0.662 13 V HN 0.594 nan 8.190 nan 0.000 0.455 14 W N 1.163 122.383 121.300 -0.134 0.000 2.374 14 W HA -0.147 4.514 4.660 0.001 0.000 0.288 14 W C 2.518 178.923 176.519 -0.190 0.000 1.218 14 W CA 2.377 59.628 57.345 -0.157 0.000 1.245 14 W CB -0.201 29.220 29.460 -0.066 0.000 1.126 14 W HN 0.465 nan 8.180 nan 0.000 0.545 15 A N 0.728 123.500 122.820 -0.079 0.000 1.972 15 A HA -0.207 4.114 4.320 0.002 0.000 0.219 15 A C 1.969 179.384 177.584 -0.281 0.000 1.169 15 A CA 1.556 53.507 52.037 -0.143 0.000 0.635 15 A CB -0.530 18.419 19.000 -0.086 0.000 0.810 15 A HN 0.114 nan 8.150 nan 0.000 0.446 16 K N -0.125 120.042 120.400 -0.388 0.000 2.097 16 K HA -0.017 4.304 4.320 0.002 0.000 0.205 16 K C 1.883 178.176 176.600 -0.512 0.000 1.050 16 K CA 1.221 57.257 56.287 -0.418 0.000 0.938 16 K CB -1.122 31.042 32.500 -0.559 0.000 0.718 16 K HN 0.337 nan 8.250 nan 0.000 0.442 17 V N 2.231 121.641 119.914 -0.840 0.000 2.469 17 V HA -0.203 3.918 4.120 0.002 0.000 0.251 17 V C 1.975 177.553 176.094 -0.860 0.000 1.064 17 V CA 1.693 63.257 62.300 -1.228 0.000 1.066 17 V CB -0.512 30.287 31.823 -1.707 0.000 0.667 17 V HN 0.377 nan 8.190 nan 0.000 0.461 18 E N -0.167 119.647 120.200 -0.642 0.000 2.482 18 E HA -0.006 4.345 4.350 0.002 0.000 0.196 18 E C 2.175 178.651 176.600 -0.207 0.000 1.047 18 E CA 0.683 56.863 56.400 -0.367 0.000 0.869 18 E CB -0.110 29.449 29.700 -0.234 0.000 0.836 18 E HN 0.631 nan 8.360 nan 0.000 0.520 19 A N 1.314 124.018 122.820 -0.193 0.000 2.015 19 A HA -0.126 4.195 4.320 0.002 0.000 0.219 19 A C 1.109 178.666 177.584 -0.045 0.000 1.163 19 A CA 1.085 53.069 52.037 -0.088 0.000 0.646 19 A CB 0.317 19.286 19.000 -0.051 0.000 0.806 19 A HN 0.087 nan 8.150 nan 0.000 0.448 20 D N -1.330 119.048 120.400 -0.036 0.000 2.823 20 D HA 0.277 4.918 4.640 0.002 0.000 0.255 20 D C 0.672 177.010 176.300 0.064 0.000 1.257 20 D CA -0.215 53.811 54.000 0.043 0.000 0.803 20 D CB 0.326 41.191 40.800 0.108 0.000 1.384 20 D HN -0.098 nan 8.370 nan 0.000 0.541 21 V N 1.287 121.171 119.914 -0.050 0.000 2.407 21 V HA -0.176 3.945 4.120 0.002 0.000 0.248 21 V C 2.565 178.660 176.094 0.002 0.000 1.055 21 V CA 2.223 64.477 62.300 -0.077 0.000 1.049 21 V CB -0.611 31.170 31.823 -0.070 0.000 0.662 21 V HN 0.528 nan 8.190 nan 0.000 0.455 22 A N 0.530 123.353 122.820 0.006 0.000 1.898 22 A HA -0.007 4.315 4.320 0.002 0.000 0.216 22 A C 2.409 179.991 177.584 -0.004 0.000 1.181 22 A CA 1.733 53.770 52.037 0.000 0.000 0.620 22 A CB -1.089 17.906 19.000 -0.007 0.000 0.819 22 A HN 0.513 nan 8.150 nan 0.000 0.442 23 G N -1.395 107.404 108.800 -0.002 0.000 2.408 23 G HA2 -0.166 3.796 3.960 0.002 0.000 0.217 23 G HA3 -0.166 3.796 3.960 0.002 0.000 0.217 23 G C 1.379 176.231 174.900 -0.079 0.000 1.150 23 G CA 1.194 46.261 45.100 -0.055 0.000 0.776 23 G HN 0.673 nan 8.290 nan 0.000 0.542 24 H N 0.162 119.173 119.070 -0.098 0.000 2.357 24 H HA 0.045 4.602 4.556 0.002 0.000 0.301 24 H C 2.843 178.119 175.328 -0.088 0.000 1.082 24 H CA 1.396 57.380 56.048 -0.105 0.000 1.342 24 H CB -0.294 29.378 29.762 -0.150 0.000 1.389 24 H HN 0.338 nan 8.280 nan 0.000 0.511 25 G N 0.148 108.979 108.800 0.052 0.000 2.446 25 G HA2 -0.298 3.663 3.960 0.002 0.000 0.217 25 G HA3 -0.298 3.663 3.960 0.002 0.000 0.217 25 G C 1.513 176.381 174.900 -0.054 0.000 1.168 25 G CA 0.784 45.888 45.100 0.006 0.000 0.771 25 G HN 0.390 nan 8.290 nan 0.000 0.551 26 Q N -0.009 119.752 119.800 -0.065 0.000 2.002 26 Q HA -0.138 4.204 4.340 0.002 0.000 0.204 26 Q C 2.393 178.318 176.000 -0.125 0.000 0.988 26 Q CA 1.601 57.341 55.803 -0.106 0.000 0.843 26 Q CB -0.195 28.490 28.738 -0.087 0.000 0.908 26 Q HN 0.344 nan 8.270 nan 0.000 0.420 27 D N 0.408 120.746 120.400 -0.104 0.000 2.133 27 D HA -0.162 4.480 4.640 0.002 0.000 0.195 27 D C 1.828 178.070 176.300 -0.097 0.000 0.997 27 D CA 1.071 55.011 54.000 -0.099 0.000 0.840 27 D CB -0.223 40.515 40.800 -0.103 0.000 0.947 27 D HN 0.253 nan 8.370 nan 0.000 0.452 28 I N 0.242 120.764 120.570 -0.080 0.000 2.202 28 I HA -0.201 3.970 4.170 0.002 0.000 0.242 28 I C 2.412 178.421 176.117 -0.180 0.000 1.091 28 I CA 0.585 61.845 61.300 -0.066 0.000 1.368 28 I CB -0.074 37.924 38.000 -0.004 0.000 1.058 28 I HN -0.012 nan 8.210 nan 0.000 0.410 29 L N 0.293 121.343 121.223 -0.290 0.000 2.046 29 L HA -0.225 4.116 4.340 0.002 0.000 0.208 29 L C 2.538 178.953 176.870 -0.759 0.000 1.077 29 L CA 1.562 56.015 54.840 -0.645 0.000 0.747 29 L CB -0.463 41.196 42.059 -0.668 0.000 0.896 29 L HN 0.245 nan 8.230 nan 0.000 0.432 30 I N -0.387 119.953 120.570 -0.383 0.000 2.226 30 I HA -0.308 3.864 4.170 0.002 0.000 0.245 30 I C 2.834 178.860 176.117 -0.152 0.000 1.100 30 I CA 1.127 62.306 61.300 -0.201 0.000 1.374 30 I CB -0.289 37.638 38.000 -0.123 0.000 1.057 30 I HN 0.264 nan 8.210 nan 0.000 0.413 31 R N 1.053 121.459 120.500 -0.155 0.000 2.073 31 R HA -0.221 4.121 4.340 0.002 0.000 0.234 31 R C 2.358 178.590 176.300 -0.113 0.000 1.134 31 R CA 1.496 57.521 56.100 -0.126 0.000 0.952 31 R CB -0.346 29.894 30.300 -0.100 0.000 0.850 31 R HN 0.187 nan 8.270 nan 0.000 0.433 32 L N 0.189 121.330 121.223 -0.137 0.000 1.990 32 L HA -0.166 4.175 4.340 0.002 0.000 0.213 32 L C 1.898 178.798 176.870 0.049 0.000 1.072 32 L CA 1.859 56.669 54.840 -0.051 0.000 0.755 32 L CB -0.665 41.294 42.059 -0.166 0.000 0.889 32 L HN 0.163 nan 8.230 nan 0.000 0.432 33 F N 0.014 119.943 119.950 -0.036 0.000 2.234 33 F HA -0.096 4.432 4.527 0.002 0.000 0.299 33 F C 2.387 178.131 175.800 -0.093 0.000 1.087 33 F CA 0.986 58.955 58.000 -0.052 0.000 1.340 33 F CB -0.909 38.042 39.000 -0.082 0.000 1.031 33 F HN 0.165 nan 8.300 nan 0.000 0.500 34 K N -0.488 119.945 120.400 0.056 0.000 2.076 34 K HA -0.040 4.282 4.320 0.002 0.000 0.204 34 K C 2.216 178.722 176.600 -0.158 0.000 1.051 34 K CA 1.359 57.618 56.287 -0.047 0.000 0.949 34 K CB -0.305 32.153 32.500 -0.070 0.000 0.726 34 K HN 0.018 nan 8.250 nan 0.000 0.443 35 S N -0.019 115.530 115.700 -0.251 0.000 2.406 35 S HA -0.052 4.419 4.470 0.002 0.000 0.228 35 S C 0.406 174.460 174.600 -0.911 0.000 1.020 35 S CA 0.814 58.690 58.200 -0.540 0.000 0.965 35 S CB -0.028 62.830 63.200 -0.571 0.000 0.798 35 S HN 0.300 nan 8.310 nan 0.000 0.488 36 H N -0.379 118.557 119.070 -0.222 0.000 2.448 36 H HA 0.271 4.828 4.556 0.001 0.000 0.237 36 H C -2.390 172.865 175.328 -0.122 0.000 1.391 36 H CA -1.766 54.098 56.048 -0.306 0.000 1.477 36 H CB 0.945 30.337 29.762 -0.616 0.000 1.520 36 H HN 0.137 nan 8.280 nan 0.000 0.502 37 P HA -0.167 nan 4.420 nan 0.000 0.220 37 P C 1.799 179.110 177.300 0.018 0.000 1.148 37 P CA 0.986 64.085 63.100 -0.002 0.000 0.803 37 P CB 0.455 32.139 31.700 -0.028 0.000 0.782 38 E N 0.210 120.426 120.200 0.027 0.000 2.209 38 E HA -0.207 4.144 4.350 0.002 0.000 0.196 38 E C 1.376 177.998 176.600 0.037 0.000 0.993 38 E CA 2.184 58.621 56.400 0.061 0.000 0.819 38 E CB -1.660 28.117 29.700 0.129 0.000 0.745 38 E HN 0.321 nan 8.360 nan 0.000 0.477 39 T N -0.321 114.215 114.554 -0.031 0.000 2.867 39 T HA -0.111 4.240 4.350 0.002 0.000 0.268 39 T C 2.016 176.887 174.700 0.285 0.000 1.057 39 T CA 1.021 63.148 62.100 0.045 0.000 1.136 39 T CB -0.429 68.540 68.868 0.169 0.000 0.874 39 T HN 0.148 nan 8.240 nan 0.000 0.466 40 L N 1.356 122.639 121.223 0.100 0.000 2.131 40 L HA 0.038 4.379 4.340 0.002 0.000 0.210 40 L C 2.393 179.264 176.870 0.001 0.000 1.092 40 L CA 1.701 56.386 54.840 -0.259 0.000 0.759 40 L CB -0.794 40.941 42.059 -0.538 0.000 0.903 40 L HN 0.098 nan 8.230 nan 0.000 0.435 41 E N -0.083 120.143 120.200 0.043 0.000 2.265 41 E HA -0.181 4.171 4.350 0.002 0.000 0.196 41 E C 1.899 178.540 176.600 0.070 0.000 0.996 41 E CA 0.538 56.973 56.400 0.058 0.000 0.832 41 E CB -0.126 29.614 29.700 0.067 0.000 0.756 41 E HN 0.446 nan 8.360 nan 0.000 0.491 42 K N -0.172 120.274 120.400 0.075 0.000 2.365 42 K HA -0.016 4.305 4.320 0.002 0.000 0.199 42 K C 0.175 176.654 176.600 -0.202 0.000 1.045 42 K CA 0.235 56.480 56.287 -0.070 0.000 0.962 42 K CB -0.133 32.283 32.500 -0.140 0.000 0.759 42 K HN 0.055 nan 8.250 nan 0.000 0.469 43 F N 1.389 121.339 119.950 0.001 0.000 2.293 43 F HA 0.138 4.666 4.527 0.001 0.000 0.370 43 F C 1.092 176.809 175.800 -0.138 0.000 1.090 43 F CA -0.774 57.174 58.000 -0.087 0.000 1.133 43 F CB 1.116 40.111 39.000 -0.008 0.000 1.360 43 F HN -0.157 nan 8.300 nan 0.000 0.489 44 D N 1.568 121.974 120.400 0.010 0.000 2.190 44 D HA -0.204 4.438 4.640 0.002 0.000 0.200 44 D C 2.263 178.539 176.300 -0.041 0.000 0.992 44 D CA 1.297 55.290 54.000 -0.012 0.000 0.854 44 D CB 0.046 40.828 40.800 -0.032 0.000 0.936 44 D HN 0.544 nan 8.370 nan 0.000 0.462 45 R N -0.508 119.876 120.500 -0.193 0.000 2.276 45 R HA -0.007 4.335 4.340 0.002 0.000 0.203 45 R C 0.915 177.059 176.300 -0.262 0.000 1.017 45 R CA 0.697 56.607 56.100 -0.318 0.000 1.010 45 R CB -0.236 29.701 30.300 -0.604 0.000 0.900 45 R HN 0.109 nan 8.270 nan 0.000 0.469 46 F N 0.887 120.845 119.950 0.013 0.000 2.682 46 F HA 0.410 4.938 4.527 0.002 0.000 0.308 46 F C 1.609 177.243 175.800 -0.277 0.000 1.093 46 F CA -0.996 56.888 58.000 -0.194 0.000 1.244 46 F CB 0.280 39.072 39.000 -0.346 0.000 1.052 46 F HN -0.192 nan 8.300 nan 0.000 0.573 47 K N 0.618 121.049 120.400 0.052 0.000 2.160 47 K HA -0.200 4.121 4.320 0.002 0.000 0.206 47 K C 1.924 178.521 176.600 -0.005 0.000 1.047 47 K CA 1.679 57.975 56.287 0.015 0.000 0.930 47 K CB -0.547 31.989 32.500 0.060 0.000 0.720 47 K HN 0.500 nan 8.250 nan 0.000 0.450 48 H N -0.144 118.933 119.070 0.012 0.000 2.547 48 H HA 0.066 4.624 4.556 0.003 0.000 0.272 48 H C 0.515 175.846 175.328 0.006 0.000 0.989 48 H CA 0.044 56.097 56.048 0.008 0.000 1.214 48 H CB -0.530 29.241 29.762 0.015 0.000 1.389 48 H HN 0.027 nan 8.280 nan 0.000 0.577 49 L N 2.078 123.027 121.223 -0.457 0.000 2.315 49 L HA 0.151 4.493 4.340 0.002 0.000 0.283 49 L C 1.041 177.820 176.870 -0.152 0.000 1.089 49 L CA -0.034 54.614 54.840 -0.319 0.000 0.833 49 L CB 1.125 42.971 42.059 -0.356 0.000 1.170 49 L HN 0.101 nan 8.230 nan 0.000 0.442 50 K N 1.005 121.357 120.400 -0.080 0.000 2.425 50 K HA 0.144 4.466 4.320 0.002 0.000 0.201 50 K C 0.454 177.030 176.600 -0.040 0.000 1.128 50 K CA 0.201 56.458 56.287 -0.050 0.000 1.000 50 K CB 1.070 33.556 32.500 -0.022 0.000 0.961 50 K HN 0.754 nan 8.250 nan 0.000 0.555 51 T N -2.532 111.999 114.554 -0.038 0.000 2.907 51 T HA 0.223 4.574 4.350 0.002 0.000 0.290 51 T C 0.876 175.557 174.700 -0.033 0.000 1.066 51 T CA -0.816 61.266 62.100 -0.030 0.000 1.012 51 T CB 2.465 71.320 68.868 -0.021 0.000 1.184 51 T HN 0.029 nan 8.240 nan 0.000 0.522 52 E N 0.491 120.673 120.200 -0.030 0.000 2.072 52 E HA -0.052 4.299 4.350 0.002 0.000 0.191 52 E C 2.279 178.859 176.600 -0.033 0.000 0.985 52 E CA 1.272 57.653 56.400 -0.032 0.000 0.801 52 E CB -0.603 29.077 29.700 -0.033 0.000 0.750 52 E HN 0.761 nan 8.360 nan 0.000 0.452 53 A N 1.101 123.904 122.820 -0.027 0.000 1.917 53 A HA -0.280 4.041 4.320 0.002 0.000 0.219 53 A C 1.946 179.518 177.584 -0.020 0.000 1.182 53 A CA 1.965 53.988 52.037 -0.022 0.000 0.633 53 A CB -0.650 18.340 19.000 -0.016 0.000 0.819 53 A HN 0.398 nan 8.150 nan 0.000 0.448 54 E N -0.727 119.461 120.200 -0.020 0.000 2.106 54 E HA -0.157 4.194 4.350 0.002 0.000 0.192 54 E C 2.083 178.662 176.600 -0.035 0.000 0.984 54 E CA 1.426 57.816 56.400 -0.016 0.000 0.806 54 E CB -0.272 29.419 29.700 -0.016 0.000 0.750 54 E HN 0.691 nan 8.360 nan 0.000 0.458 55 M N 0.467 120.035 119.600 -0.053 0.000 2.132 55 M HA -0.141 4.341 4.480 0.002 0.000 0.263 55 M C 2.129 178.389 176.300 -0.067 0.000 1.065 55 M CA 1.344 56.600 55.300 -0.074 0.000 1.122 55 M CB -0.110 32.456 32.600 -0.056 0.000 1.365 55 M HN -0.097 nan 8.290 nan 0.000 0.411 56 K N 0.201 120.570 120.400 -0.051 0.000 2.280 56 K HA -0.057 4.264 4.320 0.002 0.000 0.202 56 K C 1.774 178.354 176.600 -0.033 0.000 1.047 56 K CA 1.210 57.468 56.287 -0.048 0.000 0.942 56 K CB -0.057 32.418 32.500 -0.042 0.000 0.739 56 K HN 0.306 nan 8.250 nan 0.000 0.457 57 A N 0.375 123.183 122.820 -0.020 0.000 2.195 57 A HA 0.038 4.360 4.320 0.002 0.000 0.210 57 A C 0.917 178.510 177.584 0.015 0.000 1.165 57 A CA -0.040 51.996 52.037 -0.002 0.000 0.806 57 A CB 0.239 19.242 19.000 0.006 0.000 0.847 57 A HN 0.141 nan 8.150 nan 0.000 0.482 58 S N 0.167 115.873 115.700 0.011 0.000 2.488 58 S HA 0.162 4.633 4.470 0.002 0.000 0.278 58 S C 0.892 175.525 174.600 0.055 0.000 1.259 58 S CA 0.005 58.236 58.200 0.050 0.000 1.061 58 S CB 0.855 64.082 63.200 0.045 0.000 0.910 58 S HN 0.437 nan 8.310 nan 0.000 0.491 59 E N 3.784 124.033 120.200 0.081 0.000 2.216 59 E HA -0.061 4.290 4.350 0.002 0.000 0.192 59 E C 1.247 177.929 176.600 0.136 0.000 0.988 59 E CA 1.403 57.851 56.400 0.080 0.000 0.834 59 E CB -0.097 29.644 29.700 0.069 0.000 0.772 59 E HN 0.843 nan 8.360 nan 0.000 0.479 60 D N -0.960 119.565 120.400 0.210 0.000 2.123 60 D HA -0.134 4.507 4.640 0.002 0.000 0.200 60 D C 1.750 178.343 176.300 0.488 0.000 0.976 60 D CA 0.726 54.949 54.000 0.372 0.000 0.831 60 D CB -0.095 40.928 40.800 0.371 0.000 0.974 60 D HN 0.201 nan 8.370 nan 0.000 0.469 61 L N 1.496 122.863 121.223 0.241 0.000 1.971 61 L HA -0.184 4.157 4.340 0.002 0.000 0.215 61 L C 2.104 178.971 176.870 -0.005 0.000 1.072 61 L CA 1.961 56.704 54.840 -0.162 0.000 0.758 61 L CB -1.031 40.782 42.059 -0.410 0.000 0.889 61 L HN 0.018 nan 8.230 nan 0.000 0.433 62 K N -0.315 120.089 120.400 0.006 0.000 2.103 62 K HA -0.285 4.036 4.320 0.002 0.000 0.207 62 K C 2.285 178.905 176.600 0.034 0.000 1.048 62 K CA 2.005 58.294 56.287 0.003 0.000 0.930 62 K CB -0.133 32.366 32.500 -0.002 0.000 0.716 62 K HN 0.327 nan 8.250 nan 0.000 0.444 63 K N -0.212 120.230 120.400 0.070 0.000 2.063 63 K HA -0.193 4.128 4.320 0.002 0.000 0.208 63 K C 1.663 178.195 176.600 -0.114 0.000 1.048 63 K CA 1.943 58.220 56.287 -0.017 0.000 0.928 63 K CB -0.104 32.384 32.500 -0.021 0.000 0.713 63 K HN 0.319 nan 8.250 nan 0.000 0.442 64 H N -1.526 117.620 119.070 0.127 0.000 2.544 64 H HA 0.166 4.723 4.556 0.002 0.000 0.269 64 H C 1.772 177.165 175.328 0.107 0.000 0.970 64 H CA 0.866 57.011 56.048 0.162 0.000 1.219 64 H CB 0.154 30.098 29.762 0.304 0.000 1.421 64 H HN 0.398 nan 8.280 nan 0.000 0.555 65 G N 0.212 109.075 108.800 0.104 0.000 2.422 65 G HA2 -0.210 3.752 3.960 0.002 0.000 0.218 65 G HA3 -0.210 3.752 3.960 0.002 0.000 0.218 65 G C 1.664 176.593 174.900 0.049 0.000 1.146 65 G CA 1.095 46.221 45.100 0.042 0.000 0.769 65 G HN 0.292 nan 8.290 nan 0.000 0.547 66 V N 0.913 120.843 119.914 0.028 0.000 2.515 66 V HA -0.153 3.968 4.120 0.002 0.000 0.250 66 V C 3.095 179.214 176.094 0.041 0.000 1.058 66 V CA 2.195 64.509 62.300 0.023 0.000 1.064 66 V CB -0.789 31.032 31.823 -0.003 0.000 0.675 66 V HN 0.363 nan 8.190 nan 0.000 0.461 67 T N 0.090 114.668 114.554 0.038 0.000 2.708 67 T HA -0.159 4.192 4.350 0.002 0.000 0.266 67 T C 1.964 176.732 174.700 0.113 0.000 1.037 67 T CA 1.700 63.840 62.100 0.066 0.000 1.146 67 T CB -0.188 68.724 68.868 0.073 0.000 0.865 67 T HN 0.289 nan 8.240 nan 0.000 0.435 68 V N 1.583 121.580 119.914 0.140 0.000 2.270 68 V HA -0.071 4.050 4.120 0.002 0.000 0.245 68 V C 2.490 178.662 176.094 0.130 0.000 1.043 68 V CA 1.408 63.798 62.300 0.150 0.000 1.014 68 V CB -0.629 31.296 31.823 0.170 0.000 0.645 68 V HN 0.446 nan 8.190 nan 0.000 0.447 69 L N -0.373 120.936 121.223 0.144 0.000 2.201 69 L HA -0.133 4.208 4.340 0.002 0.000 0.212 69 L C 2.496 179.516 176.870 0.249 0.000 1.105 69 L CA 1.558 56.538 54.840 0.234 0.000 0.775 69 L CB -0.940 41.224 42.059 0.175 0.000 0.913 69 L HN 0.387 nan 8.230 nan 0.000 0.440 70 T N -0.132 114.510 114.554 0.145 0.000 2.896 70 T HA -0.026 4.326 4.350 0.002 0.000 0.263 70 T C 2.024 176.769 174.700 0.075 0.000 1.050 70 T CA 1.139 63.311 62.100 0.120 0.000 1.140 70 T CB 0.044 68.959 68.868 0.078 0.000 0.877 70 T HN 0.418 nan 8.240 nan 0.000 0.457 71 A N 1.160 124.014 122.820 0.057 0.000 1.929 71 A HA 0.075 4.397 4.320 0.002 0.000 0.216 71 A C 2.176 179.721 177.584 -0.064 0.000 1.176 71 A CA 0.933 52.981 52.037 0.019 0.000 0.628 71 A CB -0.685 18.345 19.000 0.050 0.000 0.816 71 A HN 0.383 nan 8.150 nan 0.000 0.444 72 L N 0.211 121.379 121.223 -0.093 0.000 2.017 72 L HA -0.016 4.326 4.340 0.002 0.000 0.208 72 L C 2.398 179.012 176.870 -0.428 0.000 1.073 72 L CA 2.305 56.964 54.840 -0.302 0.000 0.745 72 L CB -1.088 40.802 42.059 -0.281 0.000 0.894 72 L HN 0.302 nan 8.230 nan 0.000 0.432 73 G N -1.294 107.341 108.800 -0.275 0.000 2.432 73 G HA2 -0.223 3.739 3.960 0.002 0.000 0.219 73 G HA3 -0.223 3.739 3.960 0.002 0.000 0.219 73 G C 1.603 176.349 174.900 -0.256 0.000 1.135 73 G CA 0.729 45.572 45.100 -0.429 0.000 0.767 73 G HN 0.625 nan 8.290 nan 0.000 0.550 74 A N 0.534 123.283 122.820 -0.119 0.000 1.972 74 A HA 0.052 4.373 4.320 0.002 0.000 0.219 74 A C 2.365 179.884 177.584 -0.109 0.000 1.169 74 A CA 1.230 53.219 52.037 -0.079 0.000 0.635 74 A CB -0.274 18.708 19.000 -0.030 0.000 0.810 74 A HN 0.399 nan 8.150 nan 0.000 0.446 75 I N -0.576 119.898 120.570 -0.159 0.000 2.235 75 I HA -0.182 3.989 4.170 0.002 0.000 0.241 75 I C 2.303 178.340 176.117 -0.132 0.000 1.085 75 I CA 0.809 62.038 61.300 -0.119 0.000 1.378 75 I CB -0.313 37.563 38.000 -0.207 0.000 1.076 75 I HN 0.258 nan 8.210 nan 0.000 0.415 76 L N 0.614 121.676 121.223 -0.269 0.000 2.081 76 L HA -0.263 4.078 4.340 0.002 0.000 0.212 76 L C 2.110 178.835 176.870 -0.241 0.000 1.080 76 L CA 1.637 56.345 54.840 -0.219 0.000 0.754 76 L CB -0.621 41.157 42.059 -0.469 0.000 0.893 76 L HN 0.237 nan 8.230 nan 0.000 0.433 77 K N -0.405 119.856 120.400 -0.232 0.000 2.525 77 K HA -0.032 4.290 4.320 0.002 0.000 0.192 77 K C 1.372 177.843 176.600 -0.214 0.000 1.029 77 K CA 0.248 56.420 56.287 -0.192 0.000 1.029 77 K CB 0.216 32.648 32.500 -0.114 0.000 0.814 77 K HN 0.116 nan 8.250 nan 0.000 0.503 78 K N 0.790 121.062 120.400 -0.215 0.000 2.404 78 K HA 0.056 4.378 4.320 0.002 0.000 0.194 78 K C -0.290 176.126 176.600 -0.307 0.000 1.023 78 K CA 0.126 56.307 56.287 -0.177 0.000 1.094 78 K CB 0.365 32.830 32.500 -0.059 0.000 0.841 78 K HN 0.023 nan 8.250 nan 0.000 0.523 79 K N 0.523 120.494 120.400 -0.715 0.000 3.356 79 K HA -0.276 4.045 4.320 0.002 0.000 0.270 79 K C 0.742 176.826 176.600 -0.860 0.000 0.901 79 K CA 0.407 55.718 56.287 -1.626 0.000 0.688 79 K CB -1.820 29.781 32.500 -1.499 0.000 1.460 79 K HN 0.551 nan 8.250 nan 0.000 0.458 80 G N -0.358 108.138 108.800 -0.508 0.000 2.241 80 G HA2 -0.315 3.647 3.960 0.002 0.000 0.244 80 G HA3 -0.315 3.647 3.960 0.002 0.000 0.244 80 G C -0.151 174.210 174.900 -0.898 0.000 0.998 80 G CA 0.317 45.117 45.100 -0.500 0.000 0.621 80 G HN 0.597 nan 8.290 nan 0.000 0.519 81 H N 1.285 120.111 119.070 -0.407 0.000 2.640 81 H HA 0.442 5.000 4.556 0.003 0.000 0.220 81 H C 1.269 176.477 175.328 -0.199 0.000 1.852 81 H CA 0.413 56.292 56.048 -0.282 0.000 1.275 81 H CB -0.614 29.039 29.762 -0.182 0.000 1.675 81 H HN 0.767 nan 8.280 nan 0.000 0.523 82 H N -0.863 118.209 119.070 0.003 0.000 2.469 82 H HA 0.197 4.753 4.556 0.001 0.000 0.286 82 H C 0.234 175.581 175.328 0.031 0.000 1.106 82 H CA -0.135 55.922 56.048 0.014 0.000 1.055 82 H CB 0.433 30.203 29.762 0.014 0.000 1.618 82 H HN 0.325 nan 8.280 nan 0.000 0.559 83 E N 2.001 122.311 120.200 0.184 0.000 2.077 83 E HA -0.108 4.243 4.350 0.002 0.000 0.193 83 E C 2.400 179.065 176.600 0.107 0.000 0.989 83 E CA 1.557 58.047 56.400 0.150 0.000 0.800 83 E CB -0.011 29.740 29.700 0.085 0.000 0.746 83 E HN 0.597 nan 8.360 nan 0.000 0.452 84 A N 0.665 123.536 122.820 0.084 0.000 2.014 84 A HA -0.143 4.179 4.320 0.002 0.000 0.218 84 A C 1.715 179.338 177.584 0.065 0.000 1.163 84 A CA 1.272 53.346 52.037 0.062 0.000 0.652 84 A CB -0.219 18.808 19.000 0.045 0.000 0.808 84 A HN 0.075 nan 8.150 nan 0.000 0.449 85 E N -0.733 119.516 120.200 0.081 0.000 2.122 85 E HA 0.050 4.402 4.350 0.002 0.000 0.190 85 E C 1.813 178.455 176.600 0.070 0.000 0.977 85 E CA 0.622 57.063 56.400 0.068 0.000 0.820 85 E CB -0.180 29.558 29.700 0.064 0.000 0.770 85 E HN 0.557 nan 8.360 nan 0.000 0.462 86 L N 0.382 121.652 121.223 0.079 0.000 2.249 86 L HA 0.041 4.382 4.340 0.002 0.000 0.207 86 L C 2.118 179.017 176.870 0.049 0.000 1.090 86 L CA 0.962 55.835 54.840 0.054 0.000 0.802 86 L CB 0.003 42.067 42.059 0.008 0.000 0.947 86 L HN -0.038 nan 8.230 nan 0.000 0.453 87 K N 0.201 120.636 120.400 0.058 0.000 2.001 87 K HA -0.196 4.126 4.320 0.002 0.000 0.214 87 K C -0.608 176.020 176.600 0.047 0.000 1.050 87 K CA 2.258 58.575 56.287 0.050 0.000 0.934 87 K CB -1.050 31.480 32.500 0.049 0.000 0.718 87 K HN 0.209 nan 8.250 nan 0.000 0.443 88 P HA -0.172 nan 4.420 nan 0.000 0.216 88 P C 1.307 178.657 177.300 0.083 0.000 1.153 88 P CA 1.089 64.224 63.100 0.058 0.000 0.858 88 P CB 0.040 31.778 31.700 0.063 0.000 0.789 89 L N -0.672 120.603 121.223 0.087 0.000 1.976 89 L HA -0.169 4.172 4.340 0.002 0.000 0.209 89 L C 2.425 179.367 176.870 0.120 0.000 1.071 89 L CA 2.135 57.034 54.840 0.098 0.000 0.746 89 L CB -1.278 40.798 42.059 0.028 0.000 0.890 89 L HN -0.112 nan 8.230 nan 0.000 0.432 90 A N -1.172 121.693 122.820 0.076 0.000 1.908 90 A HA -0.302 4.019 4.320 0.002 0.000 0.218 90 A C 2.140 179.763 177.584 0.063 0.000 1.181 90 A CA 2.016 54.142 52.037 0.149 0.000 0.627 90 A CB -0.663 18.417 19.000 0.133 0.000 0.818 90 A HN 0.632 nan 8.150 nan 0.000 0.445 91 Q N 0.029 119.835 119.800 0.011 0.000 2.030 91 Q HA -0.190 4.152 4.340 0.002 0.000 0.204 91 Q C 2.507 178.419 176.000 -0.146 0.000 0.986 91 Q CA 2.268 58.024 55.803 -0.079 0.000 0.843 91 Q CB -0.374 28.341 28.738 -0.038 0.000 0.904 91 Q HN 0.864 nan 8.270 nan 0.000 0.420 92 S N -0.237 115.436 115.700 -0.045 0.000 2.406 92 S HA -0.134 4.337 4.470 0.002 0.000 0.228 92 S C 1.495 175.896 174.600 -0.331 0.000 1.020 92 S CA 1.059 59.142 58.200 -0.196 0.000 0.965 92 S CB -0.287 62.892 63.200 -0.036 0.000 0.798 92 S HN 0.390 nan 8.310 nan 0.000 0.488 93 H N 1.511 120.514 119.070 -0.111 0.000 2.482 93 H HA 0.484 5.042 4.556 0.002 0.000 0.286 93 H C 2.335 177.515 175.328 -0.247 0.000 1.017 93 H CA 0.754 56.801 56.048 -0.001 0.000 1.322 93 H CB -0.461 29.420 29.762 0.199 0.000 1.426 93 H HN 0.567 nan 8.280 nan 0.000 0.546 94 A N -0.033 122.484 122.820 -0.504 0.000 1.855 94 A HA -0.112 4.210 4.320 0.002 0.000 0.213 94 A C 2.434 179.264 177.584 -1.258 0.000 1.195 94 A CA 1.931 53.239 52.037 -1.215 0.000 0.610 94 A CB -0.783 17.289 19.000 -1.547 0.000 0.837 94 A HN 0.519 nan 8.150 nan 0.000 0.444 95 T N -2.888 111.109 114.554 -0.927 0.000 3.031 95 T HA 0.080 4.431 4.350 0.002 0.000 0.254 95 T C 1.782 176.239 174.700 -0.405 0.000 1.060 95 T CA 1.446 63.128 62.100 -0.697 0.000 1.135 95 T CB 0.033 68.650 68.868 -0.418 0.000 0.896 95 T HN 0.392 nan 8.240 nan 0.000 0.472 96 K N -0.263 119.858 120.400 -0.464 0.000 2.190 96 K HA 0.105 4.427 4.320 0.002 0.000 0.202 96 K C 2.230 178.585 176.600 -0.408 0.000 1.045 96 K CA 0.429 56.450 56.287 -0.443 0.000 0.976 96 K CB 0.055 32.217 32.500 -0.564 0.000 0.849 96 K HN 0.299 nan 8.250 nan 0.000 0.468 97 H N 1.439 120.360 119.070 -0.248 0.000 2.512 97 H HA 0.157 4.714 4.556 0.002 0.000 0.279 97 H C -0.175 175.029 175.328 -0.207 0.000 0.999 97 H CA 0.690 56.579 56.048 -0.265 0.000 1.283 97 H CB 0.358 29.859 29.762 -0.434 0.000 1.421 97 H HN 0.061 nan 8.280 nan 0.000 0.554 98 K N 0.490 120.797 120.400 -0.155 0.000 3.372 98 K HA -0.126 4.195 4.320 0.002 0.000 0.272 98 K C -0.756 175.803 176.600 -0.067 0.000 1.037 98 K CA 0.228 56.444 56.287 -0.118 0.000 0.777 98 K CB -2.159 30.306 32.500 -0.057 0.000 1.347 98 K HN 0.241 nan 8.250 nan 0.000 0.460 99 I N 2.245 122.806 120.570 -0.015 0.000 2.328 99 I HA 0.239 4.410 4.170 0.002 0.000 0.287 99 I C -1.503 174.635 176.117 0.035 0.000 1.012 99 I CA -2.752 58.564 61.300 0.027 0.000 1.195 99 I CB 0.831 38.962 38.000 0.219 0.000 1.350 99 I HN -0.001 nan 8.210 nan 0.000 0.464 100 P HA 0.178 nan 4.420 nan 0.000 0.272 100 P C 1.154 178.361 177.300 -0.155 0.000 1.223 100 P CA -0.410 62.599 63.100 -0.152 0.000 0.784 100 P CB 1.519 33.020 31.700 -0.332 0.000 0.923 101 I N 1.183 121.652 120.570 -0.169 0.000 2.248 101 I HA -0.246 3.925 4.170 0.002 0.000 0.248 101 I C 2.229 178.203 176.117 -0.239 0.000 1.107 101 I CA 1.841 62.964 61.300 -0.295 0.000 1.373 101 I CB -1.499 36.306 38.000 -0.324 0.000 1.055 101 I HN 0.457 nan 8.210 nan 0.000 0.418 102 K N 0.711 120.965 120.400 -0.245 0.000 2.103 102 K HA -0.215 4.107 4.320 0.002 0.000 0.207 102 K C 2.091 178.359 176.600 -0.553 0.000 1.048 102 K CA 1.506 57.571 56.287 -0.370 0.000 0.930 102 K CB -0.383 31.925 32.500 -0.320 0.000 0.716 102 K HN 0.171 nan 8.250 nan 0.000 0.444 103 Y N 0.564 120.603 120.300 -0.435 0.000 2.293 103 Y HA -0.065 4.486 4.550 0.001 0.000 0.291 103 Y C 1.823 177.675 175.900 -0.079 0.000 1.137 103 Y CA 0.733 58.712 58.100 -0.200 0.000 1.202 103 Y CB -0.487 38.024 38.460 0.084 0.000 0.990 103 Y HN 0.005 nan 8.280 nan 0.000 0.537 104 L N -0.414 120.840 121.223 0.051 0.000 2.201 104 L HA -0.155 4.186 4.340 0.002 0.000 0.212 104 L C 2.371 179.252 176.870 0.018 0.000 1.105 104 L CA 1.346 56.214 54.840 0.047 0.000 0.775 104 L CB -0.438 41.573 42.059 -0.079 0.000 0.913 104 L HN 0.193 nan 8.230 nan 0.000 0.440 105 E N 0.401 120.533 120.200 -0.113 0.000 2.106 105 E HA -0.191 4.161 4.350 0.002 0.000 0.192 105 E C 2.160 178.775 176.600 0.026 0.000 0.984 105 E CA 1.069 57.414 56.400 -0.093 0.000 0.806 105 E CB 0.065 29.645 29.700 -0.200 0.000 0.750 105 E HN 0.329 nan 8.360 nan 0.000 0.458 106 F N 0.986 120.919 119.950 -0.028 0.000 2.102 106 F HA -0.117 4.409 4.527 -0.001 0.000 0.298 106 F C 2.368 178.185 175.800 0.029 0.000 1.105 106 F CA 0.698 58.627 58.000 -0.119 0.000 1.239 106 F CB -0.811 37.975 39.000 -0.357 0.000 0.991 106 F HN 0.090 nan 8.300 nan 0.000 0.474 107 I N -0.760 119.972 120.570 0.270 0.000 2.394 107 I HA -0.277 3.895 4.170 0.002 0.000 0.251 107 I C 2.280 178.509 176.117 0.186 0.000 1.136 107 I CA 0.944 62.369 61.300 0.209 0.000 1.425 107 I CB -0.241 37.886 38.000 0.212 0.000 1.079 107 I HN 0.016 nan 8.210 nan 0.000 0.425 108 S N 0.755 116.566 115.700 0.184 0.000 2.374 108 S HA -0.209 4.262 4.470 0.002 0.000 0.227 108 S C 1.799 176.505 174.600 0.177 0.000 1.037 108 S CA 1.465 59.767 58.200 0.171 0.000 1.024 108 S CB -0.295 62.998 63.200 0.154 0.000 0.861 108 S HN 0.504 nan 8.310 nan 0.000 0.456 109 E N 1.232 121.546 120.200 0.189 0.000 2.150 109 E HA 0.007 4.358 4.350 0.002 0.000 0.193 109 E C 2.303 179.022 176.600 0.199 0.000 0.985 109 E CA 0.940 57.457 56.400 0.196 0.000 0.814 109 E CB -0.403 29.423 29.700 0.209 0.000 0.752 109 E HN 0.512 nan 8.360 nan 0.000 0.466 110 A N 1.393 124.319 122.820 0.177 0.000 1.872 110 A HA -0.103 4.218 4.320 0.002 0.000 0.214 110 A C 2.323 180.001 177.584 0.157 0.000 1.187 110 A CA 0.828 52.950 52.037 0.141 0.000 0.614 110 A CB -0.626 18.427 19.000 0.089 0.000 0.826 110 A HN 0.142 nan 8.150 nan 0.000 0.442 111 I N -0.220 120.440 120.570 0.150 0.000 2.151 111 I HA -0.319 3.852 4.170 0.002 0.000 0.243 111 I C 2.300 178.500 176.117 0.140 0.000 1.080 111 I CA 1.686 63.074 61.300 0.147 0.000 1.339 111 I CB -0.414 37.688 38.000 0.170 0.000 1.039 111 I HN 0.300 nan 8.210 nan 0.000 0.409 112 I N -0.324 120.359 120.570 0.190 0.000 2.315 112 I HA -0.300 3.872 4.170 0.002 0.000 0.248 112 I C 2.626 178.884 176.117 0.236 0.000 1.117 112 I CA 1.320 62.765 61.300 0.242 0.000 1.404 112 I CB -0.489 37.695 38.000 0.307 0.000 1.071 112 I HN 0.262 nan 8.210 nan 0.000 0.419 113 H N 0.490 119.645 119.070 0.142 0.000 2.321 113 H HA -0.145 4.411 4.556 0.000 0.000 0.300 113 H C 2.181 177.566 175.328 0.096 0.000 1.087 113 H CA 2.041 58.167 56.048 0.130 0.000 1.319 113 H CB -0.014 29.797 29.762 0.081 0.000 1.379 113 H HN 0.023 nan 8.280 nan 0.000 0.501 114 V N 0.571 120.563 119.914 0.131 0.000 2.427 114 V HA -0.215 3.906 4.120 0.002 0.000 0.248 114 V C 2.583 178.638 176.094 -0.066 0.000 1.051 114 V CA 1.622 63.938 62.300 0.026 0.000 1.048 114 V CB -0.524 31.325 31.823 0.043 0.000 0.666 114 V HN 0.424 nan 8.190 nan 0.000 0.456 115 L N -0.451 120.706 121.223 -0.110 0.000 2.131 115 L HA -0.218 4.124 4.340 0.002 0.000 0.210 115 L C 2.537 179.217 176.870 -0.317 0.000 1.092 115 L CA 1.971 56.633 54.840 -0.297 0.000 0.759 115 L CB -0.744 40.770 42.059 -0.909 0.000 0.903 115 L HN 0.471 nan 8.230 nan 0.000 0.435 116 H N -0.038 118.903 119.070 -0.214 0.000 2.403 116 H HA -0.112 4.448 4.556 0.007 0.000 0.298 116 H C 2.435 177.729 175.328 -0.056 0.000 1.059 116 H CA 1.491 57.582 56.048 0.072 0.000 1.363 116 H CB 0.175 30.023 29.762 0.144 0.000 1.410 116 H HN 0.300 nan 8.280 nan 0.000 0.528 117 S N -0.336 115.234 115.700 -0.216 0.000 2.428 117 S HA -0.035 4.436 4.470 0.002 0.000 0.230 117 S C 1.947 176.373 174.600 -0.290 0.000 1.014 117 S CA 0.596 58.648 58.200 -0.248 0.000 0.957 117 S CB 0.046 63.128 63.200 -0.196 0.000 0.784 117 S HN 0.429 nan 8.310 nan 0.000 0.499 118 R N -0.012 120.270 120.500 -0.363 0.000 2.265 118 R HA 0.224 4.566 4.340 0.002 0.000 0.194 118 R C 0.147 176.000 176.300 -0.746 0.000 0.931 118 R CA 0.470 56.210 56.100 -0.600 0.000 1.032 118 R CB 0.176 29.978 30.300 -0.829 0.000 0.980 118 R HN 0.547 nan 8.270 nan 0.000 0.497 119 H N -1.085 117.904 119.070 -0.135 0.000 2.825 119 H HA 0.184 4.741 4.556 0.001 0.000 0.226 119 H C -2.197 173.119 175.328 -0.020 0.000 1.414 119 H CA -1.665 54.343 56.048 -0.067 0.000 1.198 119 H CB 1.085 30.813 29.762 -0.056 0.000 2.013 119 H HN -0.029 nan 8.280 nan 0.000 0.530 120 P HA -0.196 nan 4.420 nan 0.000 0.216 120 P C 2.007 179.350 177.300 0.071 0.000 1.167 120 P CA 2.079 65.145 63.100 -0.056 0.000 0.914 120 P CB -0.088 31.546 31.700 -0.111 0.000 0.793 121 G N -1.070 107.771 108.800 0.068 0.000 2.470 121 G HA2 -0.205 3.756 3.960 0.002 0.000 0.220 121 G HA3 -0.205 3.756 3.960 0.002 0.000 0.220 121 G C 1.150 176.130 174.900 0.133 0.000 1.121 121 G CA 0.829 45.979 45.100 0.084 0.000 0.766 121 G HN 0.266 nan 8.290 nan 0.000 0.553 122 D N -1.159 119.354 120.400 0.187 0.000 2.369 122 D HA 0.103 4.745 4.640 0.002 0.000 0.211 122 D C -0.322 176.172 176.300 0.322 0.000 1.077 122 D CA -0.238 53.906 54.000 0.240 0.000 0.842 122 D CB 0.446 41.379 40.800 0.222 0.000 0.947 122 D HN 0.243 nan 8.370 nan 0.000 0.509 123 F N 1.542 121.549 119.950 0.096 0.000 2.627 123 F HA 0.373 4.902 4.527 0.004 0.000 0.329 123 F C 0.890 176.768 175.800 0.129 0.000 1.378 123 F CA -0.816 57.252 58.000 0.115 0.000 1.134 123 F CB 0.385 39.464 39.000 0.132 0.000 1.229 123 F HN -0.261 nan 8.300 nan 0.000 0.537 124 G N 0.459 109.260 108.800 0.002 0.000 2.570 124 G HA2 0.331 4.293 3.960 0.002 0.000 0.276 124 G HA3 0.331 4.293 3.960 0.002 0.000 0.276 124 G C 1.088 175.885 174.900 -0.171 0.000 1.346 124 G CA 0.050 45.131 45.100 -0.032 0.000 1.034 124 G HN 0.490 nan 8.290 nan 0.000 0.512 125 A N -0.348 122.406 122.820 -0.109 0.000 1.930 125 A HA -0.058 4.264 4.320 0.002 0.000 0.217 125 A C 2.048 179.537 177.584 -0.158 0.000 1.175 125 A CA 2.239 54.194 52.037 -0.136 0.000 0.627 125 A CB -0.538 18.416 19.000 -0.076 0.000 0.815 125 A HN 0.690 nan 8.150 nan 0.000 0.443 126 D N 0.622 120.948 120.400 -0.123 0.000 2.144 126 D HA -0.057 4.584 4.640 0.002 0.000 0.199 126 D C 1.792 178.005 176.300 -0.144 0.000 0.984 126 D CA 1.614 55.549 54.000 -0.109 0.000 0.834 126 D CB -0.725 40.035 40.800 -0.068 0.000 0.955 126 D HN 0.376 nan 8.370 nan 0.000 0.465 127 A N 0.385 123.085 122.820 -0.200 0.000 1.898 127 A HA -0.151 4.171 4.320 0.002 0.000 0.214 127 A C 2.315 179.636 177.584 -0.439 0.000 1.183 127 A CA 1.502 53.408 52.037 -0.218 0.000 0.622 127 A CB -0.833 18.092 19.000 -0.124 0.000 0.824 127 A HN 0.314 nan 8.150 nan 0.000 0.444 128 Q N -0.292 119.014 119.800 -0.823 0.000 2.077 128 Q HA -0.175 4.166 4.340 0.002 0.000 0.206 128 Q C 2.019 177.883 176.000 -0.227 0.000 0.989 128 Q CA 2.053 57.428 55.803 -0.714 0.000 0.853 128 Q CB -0.605 27.807 28.738 -0.543 0.000 0.907 128 Q HN 0.565 nan 8.270 nan 0.000 0.418 129 G N 0.139 108.827 108.800 -0.186 0.000 2.446 129 G HA2 -0.279 3.682 3.960 0.002 0.000 0.217 129 G HA3 -0.279 3.682 3.960 0.002 0.000 0.217 129 G C 1.453 176.294 174.900 -0.098 0.000 1.168 129 G CA 1.027 46.061 45.100 -0.110 0.000 0.771 129 G HN 0.530 nan 8.290 nan 0.000 0.551 130 A N 0.087 122.840 122.820 -0.112 0.000 1.898 130 A HA 0.058 4.380 4.320 0.002 0.000 0.216 130 A C 2.318 179.844 177.584 -0.096 0.000 1.181 130 A CA 2.188 54.149 52.037 -0.126 0.000 0.620 130 A CB -0.338 18.594 19.000 -0.113 0.000 0.819 130 A HN 0.402 nan 8.150 nan 0.000 0.442 131 M N 0.418 120.026 119.600 0.013 0.000 2.175 131 M HA -0.085 4.396 4.480 0.002 0.000 0.264 131 M C 1.630 177.975 176.300 0.075 0.000 1.063 131 M CA 2.049 57.419 55.300 0.116 0.000 1.119 131 M CB -0.724 32.100 32.600 0.373 0.000 1.377 131 M HN 0.475 nan 8.290 nan 0.000 0.415 132 N N 0.075 118.808 118.700 0.055 0.000 2.120 132 N HA -0.146 4.595 4.740 0.002 0.000 0.188 132 N C 1.498 177.010 175.510 0.005 0.000 1.024 132 N CA 1.562 54.640 53.050 0.046 0.000 0.852 132 N CB -0.066 38.439 38.487 0.030 0.000 1.003 132 N HN 0.396 nan 8.380 nan 0.000 0.424 133 K N -0.132 120.238 120.400 -0.050 0.000 2.057 133 K HA -0.065 4.256 4.320 0.002 0.000 0.207 133 K C 1.979 178.521 176.600 -0.097 0.000 1.049 133 K CA 1.260 57.494 56.287 -0.089 0.000 0.931 133 K CB -0.295 32.108 32.500 -0.160 0.000 0.714 133 K HN 0.280 nan 8.250 nan 0.000 0.440 134 A N 1.530 124.262 122.820 -0.146 0.000 1.898 134 A HA -0.114 4.208 4.320 0.002 0.000 0.216 134 A C 2.162 179.775 177.584 0.049 0.000 1.181 134 A CA 1.144 53.116 52.037 -0.108 0.000 0.620 134 A CB -0.574 18.338 19.000 -0.147 0.000 0.819 134 A HN 0.152 nan 8.150 nan 0.000 0.442 135 L N -0.612 120.644 121.223 0.054 0.000 2.093 135 L HA -0.189 4.152 4.340 0.002 0.000 0.208 135 L C 2.609 179.573 176.870 0.156 0.000 1.085 135 L CA 1.471 56.387 54.840 0.127 0.000 0.755 135 L CB -0.618 41.511 42.059 0.117 0.000 0.904 135 L HN 0.498 nan 8.230 nan 0.000 0.435 136 E N 0.018 120.265 120.200 0.079 0.000 2.077 136 E HA -0.262 4.089 4.350 0.002 0.000 0.193 136 E C 2.116 178.749 176.600 0.054 0.000 0.989 136 E CA 1.098 57.525 56.400 0.045 0.000 0.800 136 E CB -0.193 29.515 29.700 0.013 0.000 0.746 136 E HN 0.267 nan 8.360 nan 0.000 0.452 137 L N 0.966 122.239 121.223 0.084 0.000 2.012 137 L HA -0.187 4.154 4.340 0.002 0.000 0.210 137 L C 2.192 179.163 176.870 0.170 0.000 1.073 137 L CA 1.645 56.563 54.840 0.130 0.000 0.748 137 L CB -0.642 41.527 42.059 0.184 0.000 0.891 137 L HN 0.098 nan 8.230 nan 0.000 0.431 138 F N -0.038 119.908 119.950 -0.008 0.000 2.234 138 F HA -0.130 4.397 4.527 0.000 0.000 0.299 138 F C 2.558 178.282 175.800 -0.127 0.000 1.087 138 F CA 1.545 59.470 58.000 -0.125 0.000 1.340 138 F CB -0.351 38.569 39.000 -0.133 0.000 1.031 138 F HN 0.030 nan 8.300 nan 0.000 0.500 139 R N 0.721 121.106 120.500 -0.191 0.000 2.073 139 R HA -0.134 4.207 4.340 0.002 0.000 0.229 139 R C 2.458 178.595 176.300 -0.272 0.000 1.120 139 R CA 1.443 57.336 56.100 -0.345 0.000 0.967 139 R CB -0.302 29.903 30.300 -0.158 0.000 0.862 139 R HN 0.345 nan 8.270 nan 0.000 0.436 140 K N 0.389 120.707 120.400 -0.136 0.000 2.097 140 K HA -0.155 4.166 4.320 0.002 0.000 0.206 140 K C 0.997 177.544 176.600 -0.088 0.000 1.049 140 K CA 2.031 58.264 56.287 -0.090 0.000 0.933 140 K CB 0.037 32.520 32.500 -0.028 0.000 0.717 140 K HN 0.025 nan 8.250 nan 0.000 0.442 141 D N 0.697 121.051 120.400 -0.077 0.000 2.183 141 D HA -0.070 4.571 4.640 0.002 0.000 0.203 141 D C 1.848 178.077 176.300 -0.117 0.000 0.969 141 D CA 0.606 54.581 54.000 -0.041 0.000 0.842 141 D CB 0.096 40.935 40.800 0.065 0.000 0.957 141 D HN 0.194 nan 8.370 nan 0.000 0.484 142 I N 0.917 121.324 120.570 -0.271 0.000 2.353 142 I HA -0.101 4.071 4.170 0.002 0.000 0.248 142 I C 2.274 178.226 176.117 -0.275 0.000 1.119 142 I CA 0.524 61.630 61.300 -0.322 0.000 1.417 142 I CB -0.970 36.658 38.000 -0.620 0.000 1.078 142 I HN -0.119 nan 8.210 nan 0.000 0.421 143 A N 0.746 123.386 122.820 -0.300 0.000 1.969 143 A HA -0.070 4.251 4.320 0.002 0.000 0.218 143 A C 2.532 180.087 177.584 -0.047 0.000 1.169 143 A CA 1.664 53.561 52.037 -0.233 0.000 0.635 143 A CB -0.536 18.348 19.000 -0.194 0.000 0.810 143 A HN 0.393 nan 8.150 nan 0.000 0.445 144 A N -0.481 122.318 122.820 -0.034 0.000 1.929 144 A HA -0.052 4.270 4.320 0.002 0.000 0.216 144 A C 2.026 179.644 177.584 0.057 0.000 1.176 144 A CA 1.925 53.971 52.037 0.014 0.000 0.628 144 A CB -0.273 18.731 19.000 0.007 0.000 0.816 144 A HN 0.333 nan 8.150 nan 0.000 0.444 145 K N -0.968 119.476 120.400 0.073 0.000 2.097 145 K HA -0.018 4.304 4.320 0.002 0.000 0.205 145 K C 1.631 178.345 176.600 0.190 0.000 1.050 145 K CA 1.068 57.422 56.287 0.111 0.000 0.938 145 K CB -0.717 31.845 32.500 0.104 0.000 0.718 145 K HN 0.533 nan 8.250 nan 0.000 0.442 146 Y N 1.449 121.743 120.300 -0.010 0.000 2.081 146 Y HA -0.235 4.318 4.550 0.005 0.000 0.280 146 Y C 2.311 178.256 175.900 0.075 0.000 1.163 146 Y CA 1.485 59.608 58.100 0.038 0.000 1.135 146 Y CB -0.412 38.055 38.460 0.013 0.000 0.970 146 Y HN 0.049 nan 8.280 nan 0.000 0.498 147 K N 0.349 120.869 120.400 0.200 0.000 2.009 147 K HA -0.279 4.043 4.320 0.002 0.000 0.210 147 K C 2.210 178.856 176.600 0.076 0.000 1.049 147 K CA 1.864 58.215 56.287 0.107 0.000 0.929 147 K CB -0.310 32.228 32.500 0.063 0.000 0.714 147 K HN 0.394 nan 8.250 nan 0.000 0.440 148 E N 0.523 120.767 120.200 0.073 0.000 2.086 148 E HA -0.237 4.114 4.350 0.002 0.000 0.200 148 E C 1.887 178.520 176.600 0.055 0.000 1.012 148 E CA 1.577 58.008 56.400 0.052 0.000 0.812 148 E CB -0.095 29.634 29.700 0.049 0.000 0.743 148 E HN 0.364 nan 8.360 nan 0.000 0.453 149 L N -1.117 120.162 121.223 0.093 0.000 2.492 149 L HA 0.116 4.457 4.340 0.002 0.000 0.223 149 L C 1.546 178.466 176.870 0.084 0.000 1.132 149 L CA 0.596 55.510 54.840 0.124 0.000 0.850 149 L CB 0.302 42.468 42.059 0.179 0.000 0.966 149 L HN 0.480 nan 8.230 nan 0.000 0.454 150 G N -1.622 107.190 108.800 0.020 0.000 2.143 150 G HA2 -0.289 3.673 3.960 0.002 0.000 0.175 150 G HA3 -0.289 3.673 3.960 0.002 0.000 0.175 150 G C 0.177 174.891 174.900 -0.310 0.000 1.004 150 G CA -0.311 44.695 45.100 -0.156 0.000 0.671 150 G HN 0.294 nan 8.290 nan 0.000 0.512 151 Y N -0.183 120.078 120.300 -0.064 0.000 2.500 151 Y HA 0.387 4.938 4.550 0.001 0.000 0.246 151 Y C 1.442 177.378 175.900 0.059 0.000 1.146 151 Y CA 0.056 58.105 58.100 -0.085 0.000 1.230 151 Y CB 0.601 38.870 38.460 -0.318 0.000 1.214 151 Y HN 0.322 nan 8.280 nan 0.000 0.526 152 Q N 2.023 121.946 119.800 0.204 0.000 2.687 152 Q HA 0.307 4.649 4.340 0.002 0.000 0.341 152 Q C 0.430 176.517 176.000 0.145 0.000 1.074 152 Q CA 1.446 57.366 55.803 0.195 0.000 1.115 152 Q CB -0.482 28.309 28.738 0.088 0.000 0.996 152 Q HN 0.585 nan 8.270 nan 0.000 0.397 153 G N 0.000 108.894 108.800 0.157 0.000 5.446 153 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 153 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 153 G CA 0.000 45.150 45.100 0.083 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925