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 1l87_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTLRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.759 176.300 -0.902 0.000 1.140 1 M CA 0.000 54.792 55.300 -0.847 0.000 0.988 1 M CB 0.000 31.724 32.600 -1.459 0.000 1.302 2 N N 2.666 120.957 118.700 -0.681 0.000 2.774 2 N HA 0.540 5.280 4.740 -0.001 0.000 0.264 2 N C 0.046 175.410 175.510 -0.242 0.000 1.415 2 N CA -0.813 52.046 53.050 -0.319 0.000 0.815 2 N CB 0.437 38.888 38.487 -0.061 0.000 1.514 2 N HN 0.599 nan 8.380 nan 0.000 0.523 3 I N -0.254 120.300 120.570 -0.026 0.000 2.151 3 I HA -0.141 4.029 4.170 -0.001 0.000 0.243 3 I C 1.225 177.225 176.117 -0.195 0.000 1.080 3 I CA 1.568 62.807 61.300 -0.102 0.000 1.339 3 I CB -0.515 37.392 38.000 -0.154 0.000 1.039 3 I HN 0.613 nan 8.210 nan 0.000 0.409 4 F N 0.987 120.858 119.950 -0.132 0.000 2.075 4 F HA -0.201 4.326 4.527 -0.000 0.000 0.297 4 F C 2.512 178.347 175.800 0.058 0.000 1.113 4 F CA 2.024 59.974 58.000 -0.083 0.000 1.218 4 F CB -0.879 38.039 39.000 -0.136 0.000 0.984 4 F HN 0.136 nan 8.300 nan 0.000 0.472 5 E N -0.300 119.975 120.200 0.125 0.000 2.204 5 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 5 E C 2.147 178.702 176.600 -0.076 0.000 0.989 5 E CA 1.000 57.407 56.400 0.012 0.000 0.824 5 E CB -0.283 29.355 29.700 -0.104 0.000 0.756 5 E HN 0.460 nan 8.360 nan 0.000 0.477 6 M N 0.631 120.116 119.600 -0.192 0.000 2.099 6 M HA -0.136 4.344 4.480 -0.001 0.000 0.262 6 M C 2.076 178.317 176.300 -0.099 0.000 1.067 6 M CA 1.407 56.513 55.300 -0.324 0.000 1.124 6 M CB 0.097 32.484 32.600 -0.354 0.000 1.353 6 M HN 0.138 nan 8.290 nan 0.000 0.410 7 L N -0.352 120.845 121.223 -0.044 0.000 2.093 7 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 7 L C 2.581 179.436 176.870 -0.025 0.000 1.085 7 L CA 0.984 55.801 54.840 -0.039 0.000 0.755 7 L CB -0.566 41.398 42.059 -0.158 0.000 0.904 7 L HN 0.308 nan 8.230 nan 0.000 0.435 8 R N 0.814 121.330 120.500 0.027 0.000 2.120 8 R HA -0.140 4.199 4.340 -0.001 0.000 0.234 8 R C 1.953 178.245 176.300 -0.013 0.000 1.123 8 R CA 1.588 57.646 56.100 -0.069 0.000 0.975 8 R CB -0.475 29.837 30.300 0.021 0.000 0.866 8 R HN 0.311 nan 8.270 nan 0.000 0.446 9 I N 0.154 120.754 120.570 0.050 0.000 2.286 9 I HA -0.191 3.978 4.170 -0.001 0.000 0.245 9 I C 1.338 177.520 176.117 0.108 0.000 1.104 9 I CA 1.311 62.669 61.300 0.096 0.000 1.397 9 I CB -0.278 37.841 38.000 0.199 0.000 1.072 9 I HN 0.168 nan 8.210 nan 0.000 0.417 10 D N 0.529 121.019 120.400 0.151 0.000 2.144 10 D HA -0.134 4.506 4.640 -0.001 0.000 0.200 10 D C 2.057 178.417 176.300 0.100 0.000 0.978 10 D CA 1.132 55.222 54.000 0.150 0.000 0.833 10 D CB 0.011 40.940 40.800 0.214 0.000 0.961 10 D HN 0.336 nan 8.370 nan 0.000 0.470 11 E N -0.243 119.994 120.200 0.062 0.000 2.340 11 E HA 0.235 4.585 4.350 -0.001 0.000 0.198 11 E C 1.361 177.971 176.600 0.017 0.000 0.961 11 E CA 0.530 56.975 56.400 0.074 0.000 0.905 11 E CB 0.806 30.554 29.700 0.080 0.000 0.884 11 E HN 0.177 nan 8.360 nan 0.000 0.491 12 G N 1.708 110.487 108.800 -0.035 0.000 2.750 12 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.228 12 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.228 12 G C -0.905 173.942 174.900 -0.089 0.000 1.367 12 G CA -0.096 44.964 45.100 -0.066 0.000 0.871 12 G HN 0.181 nan 8.290 nan 0.000 0.560 13 L N -0.052 121.117 121.223 -0.090 0.000 2.409 13 L HA 0.880 5.219 4.340 -0.001 0.000 0.272 13 L C -0.028 176.801 176.870 -0.068 0.000 0.980 13 L CA -0.684 54.115 54.840 -0.069 0.000 0.826 13 L CB 1.682 43.706 42.059 -0.059 0.000 1.268 13 L HN 0.774 nan 8.230 nan 0.000 0.407 14 R N 5.609 126.097 120.500 -0.020 0.000 2.532 14 R HA 0.460 4.799 4.340 -0.001 0.000 0.297 14 R C -0.194 176.159 176.300 0.088 0.000 0.984 14 R CA -0.664 55.425 56.100 -0.017 0.000 0.884 14 R CB 1.869 32.059 30.300 -0.184 0.000 1.182 14 R HN 0.741 nan 8.270 nan 0.000 0.442 15 L N 1.573 122.832 121.223 0.061 0.000 2.611 15 L HA 0.194 4.534 4.340 -0.001 0.000 0.229 15 L C 0.338 177.260 176.870 0.086 0.000 1.137 15 L CA 0.329 55.210 54.840 0.069 0.000 0.901 15 L CB -0.170 41.911 42.059 0.038 0.000 1.098 15 L HN 0.327 nan 8.230 nan 0.000 0.456 16 K N 0.731 121.204 120.400 0.122 0.000 2.422 16 K HA 0.436 4.756 4.320 -0.001 0.000 0.251 16 K C -0.402 176.319 176.600 0.202 0.000 0.933 16 K CA -0.560 55.801 56.287 0.123 0.000 0.798 16 K CB 1.634 34.188 32.500 0.089 0.000 1.238 16 K HN -0.102 nan 8.250 nan 0.000 0.428 17 I N 5.346 126.008 120.570 0.152 0.000 2.845 17 I HA -0.033 4.137 4.170 -0.001 0.000 0.296 17 I C -0.119 176.160 176.117 0.269 0.000 1.216 17 I CA 0.595 61.993 61.300 0.164 0.000 1.438 17 I CB -0.264 37.773 38.000 0.061 0.000 1.342 17 I HN 0.680 nan 8.210 nan 0.000 0.577 18 Y N 4.414 124.819 120.300 0.175 0.000 2.715 18 Y HA 0.674 5.223 4.550 -0.001 0.000 0.331 18 Y C -1.192 174.803 175.900 0.159 0.000 1.197 18 Y CA -1.626 56.562 58.100 0.148 0.000 1.079 18 Y CB 0.970 39.481 38.460 0.084 0.000 1.298 18 Y HN 0.259 nan 8.280 nan 0.000 0.477 19 K N 1.708 122.191 120.400 0.138 0.000 2.182 19 K HA 0.268 4.588 4.320 -0.001 0.000 0.262 19 K C -1.078 175.564 176.600 0.071 0.000 0.957 19 K CA -0.880 55.362 56.287 -0.075 0.000 0.842 19 K CB 1.370 33.788 32.500 -0.138 0.000 1.099 19 K HN 0.839 nan 8.250 nan 0.000 0.438 20 D N 0.520 120.883 120.400 -0.062 0.000 2.398 20 D HA 0.011 4.650 4.640 -0.001 0.000 0.264 20 D C 0.735 177.056 176.300 0.036 0.000 1.263 20 D CA -0.218 53.832 54.000 0.084 0.000 1.037 20 D CB 0.112 40.951 40.800 0.066 0.000 1.101 20 D HN 0.356 nan 8.370 nan 0.000 0.551 21 T N -0.679 113.910 114.554 0.058 0.000 2.759 21 T HA -0.134 4.216 4.350 -0.001 0.000 0.269 21 T C 1.256 175.914 174.700 -0.070 0.000 1.042 21 T CA 1.327 63.433 62.100 0.011 0.000 1.140 21 T CB -0.164 68.727 68.868 0.039 0.000 0.864 21 T HN 0.426 nan 8.240 nan 0.000 0.455 22 E N -0.043 120.075 120.200 -0.136 0.000 2.442 22 E HA 0.153 4.503 4.350 -0.001 0.000 0.195 22 E C 1.721 177.989 176.600 -0.554 0.000 1.030 22 E CA 0.589 56.799 56.400 -0.316 0.000 0.869 22 E CB 0.205 29.699 29.700 -0.344 0.000 0.857 22 E HN 0.623 nan 8.360 nan 0.000 0.505 23 G N 0.728 109.256 108.800 -0.452 0.000 2.163 23 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.213 23 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.213 23 G C -0.241 174.361 174.900 -0.497 0.000 0.991 23 G CA -0.214 44.621 45.100 -0.442 0.000 0.653 23 G HN 0.116 nan 8.290 nan 0.000 0.518 24 Y N -0.060 120.123 120.300 -0.195 0.000 2.301 24 Y HA 0.632 5.181 4.550 -0.001 0.000 0.325 24 Y C 0.771 176.504 175.900 -0.279 0.000 1.203 24 Y CA -1.644 56.316 58.100 -0.232 0.000 1.255 24 Y CB 0.367 38.755 38.460 -0.120 0.000 1.232 24 Y HN 0.134 nan 8.280 nan 0.000 0.501 25 Y N 1.482 121.823 120.300 0.068 0.000 2.650 25 Y HA 0.187 4.737 4.550 -0.001 0.000 0.331 25 Y C 0.569 176.381 175.900 -0.147 0.000 1.165 25 Y CA 0.129 58.194 58.100 -0.058 0.000 1.473 25 Y CB -0.120 38.330 38.460 -0.016 0.000 1.224 25 Y HN 0.537 nan 8.280 nan 0.000 0.533 26 T N 4.747 119.197 114.554 -0.173 0.000 2.883 26 T HA 0.734 5.084 4.350 -0.001 0.000 0.296 26 T C -1.095 173.425 174.700 -0.301 0.000 1.117 26 T CA -0.731 61.161 62.100 -0.346 0.000 1.006 26 T CB 2.124 70.592 68.868 -0.666 0.000 1.191 26 T HN 0.513 nan 8.240 nan 0.000 0.508 27 I N -0.647 119.922 120.570 -0.002 0.000 3.181 27 I HA 0.550 4.719 4.170 -0.001 0.000 0.311 27 I C 0.706 177.002 176.117 0.299 0.000 1.287 27 I CA 0.181 61.607 61.300 0.209 0.000 0.958 27 I CB 1.588 39.682 38.000 0.156 0.000 1.294 27 I HN 0.885 nan 8.210 nan 0.000 0.467 28 G N 3.987 112.942 108.800 0.258 0.000 2.622 28 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.307 28 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.307 28 G C -0.055 174.934 174.900 0.149 0.000 1.226 28 G CA 0.585 45.784 45.100 0.166 0.000 0.997 28 G HN 0.701 nan 8.290 nan 0.000 0.551 29 I N 2.589 123.205 120.570 0.077 0.000 2.325 29 I HA 0.491 4.660 4.170 -0.001 0.000 0.285 29 I C 1.408 177.654 176.117 0.215 0.000 1.128 29 I CA 0.945 62.210 61.300 -0.058 0.000 1.261 29 I CB 0.306 37.901 38.000 -0.676 0.000 1.529 29 I HN 1.719 nan 8.210 nan 0.000 0.557 30 G N 2.485 111.474 108.800 0.315 0.000 2.179 30 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.257 30 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.257 30 G C 0.248 175.303 174.900 0.258 0.000 1.010 30 G CA 0.018 45.343 45.100 0.375 0.000 0.736 30 G HN 0.712 nan 8.290 nan 0.000 0.513 31 H N -0.196 118.969 119.070 0.160 0.000 3.089 31 H HA 0.490 5.045 4.556 -0.001 0.000 0.262 31 H C 0.760 176.082 175.328 -0.010 0.000 1.160 31 H CA -0.695 55.388 56.048 0.058 0.000 1.482 31 H CB 0.247 30.063 29.762 0.091 0.000 1.511 31 H HN 0.381 nan 8.280 nan 0.000 0.483 32 L N 5.617 126.580 121.223 -0.433 0.000 2.513 32 L HA 0.035 4.375 4.340 -0.001 0.000 0.272 32 L C -0.085 176.582 176.870 -0.339 0.000 1.187 32 L CA 0.524 55.179 54.840 -0.308 0.000 0.895 32 L CB 0.228 42.133 42.059 -0.257 0.000 1.147 32 L HN 0.853 nan 8.230 nan 0.000 0.483 33 L N 3.106 124.259 121.223 -0.117 0.000 2.200 33 L HA 0.238 4.577 4.340 -0.001 0.000 0.200 33 L C 0.822 177.670 176.870 -0.037 0.000 1.072 33 L CA 0.818 55.641 54.840 -0.029 0.000 0.787 33 L CB -0.042 42.050 42.059 0.055 0.000 0.957 33 L HN 0.806 nan 8.230 nan 0.000 0.459 34 T N -2.020 112.525 114.554 -0.015 0.000 2.886 34 T HA 0.200 4.550 4.350 -0.001 0.000 0.330 34 T C -0.227 174.435 174.700 -0.064 0.000 1.488 34 T CA -0.640 61.441 62.100 -0.031 0.000 1.054 34 T CB 1.652 70.540 68.868 0.035 0.000 1.348 34 T HN -0.035 nan 8.240 nan 0.000 0.489 35 K N 1.137 121.420 120.400 -0.196 0.000 2.361 35 K HA 0.168 4.488 4.320 -0.001 0.000 0.196 35 K C 1.037 177.653 176.600 0.026 0.000 1.039 35 K CA 0.118 56.194 56.287 -0.352 0.000 1.001 35 K CB 0.194 32.316 32.500 -0.629 0.000 0.795 35 K HN 0.567 nan 8.250 nan 0.000 0.495 36 S N 1.707 117.443 115.700 0.060 0.000 2.560 36 S HA 0.069 4.539 4.470 -0.001 0.000 0.284 36 S C -1.886 172.844 174.600 0.216 0.000 1.327 36 S CA -1.221 57.047 58.200 0.114 0.000 1.055 36 S CB 0.702 63.949 63.200 0.078 0.000 0.868 36 S HN -0.071 nan 8.310 nan 0.000 0.506 37 P HA 0.106 nan 4.420 nan 0.000 0.242 37 P C 0.010 177.493 177.300 0.305 0.000 1.197 37 P CA 0.237 63.461 63.100 0.206 0.000 0.765 37 P CB -0.032 31.735 31.700 0.111 0.000 0.936 38 S N 0.390 116.225 115.700 0.225 0.000 2.452 38 S HA 0.197 4.666 4.470 -0.001 0.000 0.284 38 S C 0.985 175.581 174.600 -0.006 0.000 1.171 38 S CA -0.706 57.570 58.200 0.128 0.000 1.064 38 S CB 0.209 63.441 63.200 0.053 0.000 0.967 38 S HN -0.102 nan 8.310 nan 0.000 0.484 39 L N 5.752 126.903 121.223 -0.120 0.000 2.265 39 L HA 0.026 4.365 4.340 -0.001 0.000 0.215 39 L C 1.740 178.432 176.870 -0.297 0.000 1.117 39 L CA 1.750 56.297 54.840 -0.488 0.000 0.782 39 L CB -0.512 41.373 42.059 -0.291 0.000 0.914 39 L HN 0.686 nan 8.230 nan 0.000 0.441 40 N N -0.249 118.367 118.700 -0.140 0.000 2.333 40 N HA 0.005 4.745 4.740 -0.001 0.000 0.178 40 N C 1.816 177.275 175.510 -0.085 0.000 1.018 40 N CA 1.148 54.140 53.050 -0.096 0.000 0.882 40 N CB -0.113 38.344 38.487 -0.049 0.000 0.984 40 N HN 0.481 nan 8.380 nan 0.000 0.434 41 A N 1.241 124.020 122.820 -0.067 0.000 1.972 41 A HA 0.037 4.357 4.320 -0.001 0.000 0.219 41 A C 2.357 179.902 177.584 -0.065 0.000 1.169 41 A CA 1.685 53.697 52.037 -0.041 0.000 0.635 41 A CB -0.545 18.453 19.000 -0.004 0.000 0.810 41 A HN 0.295 nan 8.150 nan 0.000 0.446 42 A N 0.020 122.754 122.820 -0.143 0.000 1.902 42 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 42 A C 2.100 179.606 177.584 -0.130 0.000 1.181 42 A CA 1.812 53.743 52.037 -0.176 0.000 0.623 42 A CB -0.416 18.298 19.000 -0.475 0.000 0.818 42 A HN 0.535 nan 8.150 nan 0.000 0.443 43 K N -0.266 120.047 120.400 -0.144 0.000 2.097 43 K HA -0.114 4.206 4.320 -0.001 0.000 0.206 43 K C 2.450 179.022 176.600 -0.047 0.000 1.049 43 K CA 1.359 57.595 56.287 -0.085 0.000 0.933 43 K CB -0.232 32.222 32.500 -0.077 0.000 0.717 43 K HN 0.473 nan 8.250 nan 0.000 0.442 44 S N 1.063 116.735 115.700 -0.046 0.000 2.359 44 S HA -0.193 4.277 4.470 -0.001 0.000 0.224 44 S C 1.894 176.485 174.600 -0.014 0.000 1.035 44 S CA 1.320 59.504 58.200 -0.027 0.000 1.018 44 S CB -0.123 63.062 63.200 -0.025 0.000 0.876 44 S HN 0.191 nan 8.310 nan 0.000 0.448 45 E N 0.781 120.975 120.200 -0.012 0.000 2.077 45 E HA -0.093 4.257 4.350 -0.001 0.000 0.193 45 E C 2.126 178.740 176.600 0.023 0.000 0.989 45 E CA 0.979 57.384 56.400 0.009 0.000 0.800 45 E CB -0.731 28.977 29.700 0.013 0.000 0.746 45 E HN 0.511 nan 8.360 nan 0.000 0.452 46 L N 1.981 123.213 121.223 0.016 0.000 2.012 46 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 46 L C 1.516 178.391 176.870 0.007 0.000 1.073 46 L CA 1.979 56.831 54.840 0.021 0.000 0.748 46 L CB -0.508 41.556 42.059 0.009 0.000 0.891 46 L HN -0.070 nan 8.230 nan 0.000 0.431 47 D N -0.576 119.823 120.400 -0.002 0.000 2.178 47 D HA -0.198 4.441 4.640 -0.001 0.000 0.202 47 D C 2.141 178.440 176.300 -0.001 0.000 0.974 47 D CA 1.191 55.189 54.000 -0.003 0.000 0.841 47 D CB -0.044 40.752 40.800 -0.007 0.000 0.953 47 D HN 0.419 nan 8.370 nan 0.000 0.478 48 K N 0.592 120.993 120.400 0.003 0.000 2.025 48 K HA -0.057 4.262 4.320 -0.001 0.000 0.207 48 K C 1.971 178.575 176.600 0.007 0.000 1.049 48 K CA 1.222 57.512 56.287 0.006 0.000 0.933 48 K CB -0.007 32.498 32.500 0.009 0.000 0.714 48 K HN 0.017 nan 8.250 nan 0.000 0.438 49 A N 0.892 123.719 122.820 0.012 0.000 1.969 49 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 49 A C 1.911 179.481 177.584 -0.023 0.000 1.169 49 A CA 1.097 53.134 52.037 -0.001 0.000 0.635 49 A CB -0.267 18.730 19.000 -0.004 0.000 0.810 49 A HN 0.292 nan 8.150 nan 0.000 0.445 50 I N -1.732 118.827 120.570 -0.017 0.000 3.035 50 I HA 0.120 4.289 4.170 -0.001 0.000 0.271 50 I C 1.792 177.904 176.117 -0.008 0.000 1.190 50 I CA 1.390 62.680 61.300 -0.017 0.000 1.472 50 I CB -1.153 36.840 38.000 -0.012 0.000 1.116 50 I HN 0.513 nan 8.210 nan 0.000 0.443 51 G N 2.755 111.552 108.800 -0.005 0.000 2.132 51 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.228 51 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.228 51 G C 0.353 175.252 174.900 -0.002 0.000 1.000 51 G CA 0.417 45.516 45.100 -0.003 0.000 0.693 51 G HN 0.585 nan 8.290 nan 0.000 0.515 52 R N -1.993 118.506 120.500 -0.002 0.000 2.733 52 R HA 0.511 4.851 4.340 -0.001 0.000 0.272 52 R C -0.954 175.344 176.300 -0.003 0.000 1.029 52 R CA -0.887 55.212 56.100 -0.002 0.000 0.888 52 R CB 0.217 30.516 30.300 -0.001 0.000 1.251 52 R HN 0.033 nan 8.270 nan 0.000 0.464 53 N N 0.506 119.204 118.700 -0.003 0.000 2.402 53 N HA 0.027 4.767 4.740 -0.001 0.000 0.259 53 N C 0.619 176.127 175.510 -0.003 0.000 1.167 53 N CA 0.299 53.347 53.050 -0.004 0.000 0.949 53 N CB 1.107 39.592 38.487 -0.004 0.000 1.212 53 N HN 0.676 nan 8.380 nan 0.000 0.493 54 T N 0.150 114.702 114.554 -0.004 0.000 3.037 54 T HA 0.062 4.412 4.350 -0.001 0.000 0.252 54 T C 0.833 175.532 174.700 -0.001 0.000 1.073 54 T CA -0.134 61.965 62.100 -0.001 0.000 1.091 54 T CB -0.032 68.837 68.868 0.002 0.000 0.935 54 T HN 0.485 nan 8.240 nan 0.000 0.488 55 N N 1.218 119.914 118.700 -0.007 0.000 2.735 55 N HA -0.164 4.576 4.740 -0.001 0.000 0.248 55 N C 0.953 176.460 175.510 -0.005 0.000 1.083 55 N CA 1.335 54.380 53.050 -0.008 0.000 0.703 55 N CB -1.669 36.815 38.487 -0.004 0.000 1.005 55 N HN 1.104 nan 8.380 nan 0.000 0.550 56 G N -2.655 106.141 108.800 -0.008 0.000 2.166 56 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.260 56 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.260 56 G C -0.070 174.844 174.900 0.024 0.000 0.986 56 G CA 0.577 45.678 45.100 0.000 0.000 0.683 56 G HN 0.780 nan 8.290 nan 0.000 0.527 57 V N 1.686 121.613 119.914 0.021 0.000 2.577 57 V HA 0.741 4.861 4.120 -0.001 0.000 0.303 57 V C 0.478 176.588 176.094 0.026 0.000 1.042 57 V CA -0.439 61.879 62.300 0.030 0.000 0.872 57 V CB 1.801 33.638 31.823 0.024 0.000 0.998 57 V HN 0.640 nan 8.190 nan 0.000 0.423 58 I N 1.471 122.061 120.570 0.033 0.000 3.067 58 I HA 0.890 5.059 4.170 -0.001 0.000 0.312 58 I C 0.286 176.418 176.117 0.026 0.000 1.073 58 I CA -0.607 60.709 61.300 0.026 0.000 1.016 58 I CB 2.498 40.515 38.000 0.028 0.000 1.227 58 I HN 0.635 nan 8.210 nan 0.000 0.456 59 T N -0.992 113.575 114.554 0.021 0.000 2.881 59 T HA 0.317 4.666 4.350 -0.001 0.000 0.278 59 T C 0.762 175.476 174.700 0.023 0.000 0.982 59 T CA -0.484 61.627 62.100 0.019 0.000 0.989 59 T CB 1.833 70.709 68.868 0.014 0.000 1.058 59 T HN 0.884 nan 8.240 nan 0.000 0.529 60 K N 0.103 120.515 120.400 0.020 0.000 2.032 60 K HA -0.168 4.152 4.320 -0.001 0.000 0.209 60 K C 1.574 178.194 176.600 0.032 0.000 1.048 60 K CA 1.960 58.262 56.287 0.024 0.000 0.927 60 K CB -0.385 32.125 32.500 0.017 0.000 0.712 60 K HN 0.623 nan 8.250 nan 0.000 0.441 61 D N 0.698 121.113 120.400 0.026 0.000 2.123 61 D HA -0.167 4.472 4.640 -0.001 0.000 0.196 61 D C 1.717 178.038 176.300 0.035 0.000 0.992 61 D CA 1.312 55.328 54.000 0.028 0.000 0.833 61 D CB -0.096 40.714 40.800 0.016 0.000 0.954 61 D HN 0.385 nan 8.370 nan 0.000 0.455 62 E N 0.346 120.563 120.200 0.028 0.000 2.077 62 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 62 E C 2.114 178.735 176.600 0.034 0.000 0.989 62 E CA 1.016 57.429 56.400 0.022 0.000 0.800 62 E CB -0.072 29.636 29.700 0.013 0.000 0.746 62 E HN 0.218 nan 8.360 nan 0.000 0.452 63 A N 1.300 124.148 122.820 0.047 0.000 1.902 63 A HA -0.241 4.079 4.320 -0.001 0.000 0.217 63 A C 1.900 179.560 177.584 0.127 0.000 1.181 63 A CA 1.531 53.608 52.037 0.068 0.000 0.623 63 A CB -0.362 18.670 19.000 0.054 0.000 0.818 63 A HN 0.156 nan 8.150 nan 0.000 0.443 64 E N -0.737 119.541 120.200 0.131 0.000 2.152 64 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 64 E C 2.027 178.749 176.600 0.204 0.000 0.983 64 E CA 1.135 57.663 56.400 0.214 0.000 0.818 64 E CB -0.048 29.739 29.700 0.146 0.000 0.758 64 E HN 0.680 nan 8.360 nan 0.000 0.467 65 K N 1.057 121.527 120.400 0.117 0.000 2.057 65 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 65 K C 1.994 178.658 176.600 0.107 0.000 1.050 65 K CA 0.846 57.186 56.287 0.088 0.000 0.935 65 K CB 0.009 32.534 32.500 0.042 0.000 0.715 65 K HN 0.059 nan 8.250 nan 0.000 0.439 66 L N 0.235 121.510 121.223 0.086 0.000 2.083 66 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 66 L C 2.432 179.457 176.870 0.257 0.000 1.083 66 L CA 0.880 55.743 54.840 0.039 0.000 0.752 66 L CB -0.525 41.433 42.059 -0.169 0.000 0.899 66 L HN 0.226 nan 8.230 nan 0.000 0.433 67 F N 1.561 121.607 119.950 0.161 0.000 2.102 67 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 67 F C 2.448 178.432 175.800 0.307 0.000 1.105 67 F CA 1.442 59.605 58.000 0.273 0.000 1.239 67 F CB -0.605 38.543 39.000 0.245 0.000 0.991 67 F HN 0.104 nan 8.300 nan 0.000 0.474 68 N N 0.589 119.452 118.700 0.272 0.000 2.104 68 N HA -0.203 4.537 4.740 -0.001 0.000 0.190 68 N C 1.854 177.452 175.510 0.147 0.000 1.024 68 N CA 1.594 54.758 53.050 0.190 0.000 0.853 68 N CB -0.547 38.009 38.487 0.115 0.000 1.008 68 N HN 0.522 nan 8.380 nan 0.000 0.424 69 Q N 0.304 120.190 119.800 0.144 0.000 2.084 69 Q HA -0.117 4.223 4.340 -0.001 0.000 0.202 69 Q C 1.078 177.157 176.000 0.131 0.000 0.978 69 Q CA 1.196 57.067 55.803 0.113 0.000 0.844 69 Q CB -0.019 28.773 28.738 0.090 0.000 0.898 69 Q HN 0.362 nan 8.270 nan 0.000 0.426 70 D N -0.183 120.346 120.400 0.215 0.000 2.178 70 D HA -0.094 4.546 4.640 -0.001 0.000 0.202 70 D C 1.939 178.382 176.300 0.239 0.000 0.974 70 D CA 0.778 54.920 54.000 0.237 0.000 0.841 70 D CB 0.003 41.019 40.800 0.361 0.000 0.953 70 D HN 0.061 nan 8.370 nan 0.000 0.478 71 V N 1.050 121.051 119.914 0.145 0.000 2.379 71 V HA -0.196 3.924 4.120 -0.001 0.000 0.245 71 V C 2.116 178.184 176.094 -0.042 0.000 1.044 71 V CA 1.587 63.850 62.300 -0.062 0.000 1.036 71 V CB -0.354 31.096 31.823 -0.622 0.000 0.664 71 V HN 0.060 nan 8.190 nan 0.000 0.453 72 D N 0.535 120.937 120.400 0.003 0.000 2.097 72 D HA -0.145 4.495 4.640 -0.001 0.000 0.195 72 D C 2.151 178.451 176.300 0.000 0.000 0.989 72 D CA 1.615 55.620 54.000 0.009 0.000 0.827 72 D CB -0.153 40.670 40.800 0.039 0.000 0.966 72 D HN 0.341 nan 8.370 nan 0.000 0.456 73 A N 0.512 123.343 122.820 0.018 0.000 1.908 73 A HA -0.003 4.317 4.320 -0.001 0.000 0.218 73 A C 2.365 179.939 177.584 -0.016 0.000 1.181 73 A CA 2.364 54.402 52.037 0.002 0.000 0.627 73 A CB -1.086 17.922 19.000 0.012 0.000 0.818 73 A HN 0.326 nan 8.150 nan 0.000 0.445 74 A N -0.429 122.395 122.820 0.007 0.000 1.851 74 A HA -0.059 4.260 4.320 -0.001 0.000 0.216 74 A C 2.236 179.781 177.584 -0.065 0.000 1.195 74 A CA 1.988 54.025 52.037 -0.000 0.000 0.622 74 A CB -1.199 17.857 19.000 0.093 0.000 0.831 74 A HN 0.466 nan 8.150 nan 0.000 0.444 75 V N 0.096 119.959 119.914 -0.085 0.000 2.282 75 V HA -0.332 3.788 4.120 -0.001 0.000 0.249 75 V C 2.682 178.669 176.094 -0.178 0.000 1.057 75 V CA 2.485 64.686 62.300 -0.164 0.000 1.032 75 V CB -0.907 30.846 31.823 -0.118 0.000 0.645 75 V HN 0.531 nan 8.190 nan 0.000 0.447 76 R N 0.007 120.445 120.500 -0.104 0.000 2.075 76 R HA -0.081 4.259 4.340 -0.001 0.000 0.232 76 R C 2.514 178.761 176.300 -0.088 0.000 1.126 76 R CA 1.365 57.414 56.100 -0.085 0.000 0.963 76 R CB -0.849 29.422 30.300 -0.048 0.000 0.858 76 R HN 0.602 nan 8.270 nan 0.000 0.435 77 G N 1.176 109.928 108.800 -0.080 0.000 2.440 77 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.218 77 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.218 77 G C 1.428 176.270 174.900 -0.097 0.000 1.154 77 G CA 0.674 45.729 45.100 -0.074 0.000 0.767 77 G HN 0.167 nan 8.290 nan 0.000 0.552 78 I N 0.351 120.833 120.570 -0.147 0.000 2.179 78 I HA -0.111 4.058 4.170 -0.001 0.000 0.242 78 I C 2.552 178.560 176.117 -0.181 0.000 1.088 78 I CA 0.774 61.961 61.300 -0.188 0.000 1.357 78 I CB -0.123 37.665 38.000 -0.355 0.000 1.051 78 I HN 0.109 nan 8.210 nan 0.000 0.409 79 L N -0.192 120.906 121.223 -0.207 0.000 2.376 79 L HA -0.097 4.242 4.340 -0.001 0.000 0.219 79 L C 2.389 179.216 176.870 -0.071 0.000 1.133 79 L CA 0.862 55.620 54.840 -0.137 0.000 0.816 79 L CB -0.466 41.517 42.059 -0.127 0.000 0.933 79 L HN 0.156 nan 8.230 nan 0.000 0.449 80 R N -0.410 120.050 120.500 -0.067 0.000 2.300 80 R HA 0.067 4.407 4.340 -0.001 0.000 0.199 80 R C 0.589 176.869 176.300 -0.033 0.000 0.920 80 R CA -0.085 55.990 56.100 -0.042 0.000 1.046 80 R CB 0.141 30.416 30.300 -0.041 0.000 0.984 80 R HN 0.249 nan 8.270 nan 0.000 0.493 81 N N 0.312 118.990 118.700 -0.038 0.000 2.426 81 N HA 0.094 4.833 4.740 -0.001 0.000 0.275 81 N C 0.237 175.740 175.510 -0.012 0.000 1.019 81 N CA 0.083 53.118 53.050 -0.025 0.000 0.941 81 N CB 1.846 40.315 38.487 -0.030 0.000 1.123 81 N HN -0.001 nan 8.380 nan 0.000 0.486 82 A N 3.929 126.747 122.820 -0.004 0.000 2.121 82 A HA -0.073 4.247 4.320 -0.001 0.000 0.218 82 A C 1.845 179.435 177.584 0.010 0.000 1.154 82 A CA 1.249 53.288 52.037 0.003 0.000 0.679 82 A CB 0.061 19.062 19.000 0.003 0.000 0.795 82 A HN 0.674 nan 8.150 nan 0.000 0.458 83 K N -0.655 119.751 120.400 0.010 0.000 2.166 83 K HA 0.292 4.612 4.320 -0.001 0.000 0.201 83 K C 1.656 178.271 176.600 0.025 0.000 1.052 83 K CA 0.575 56.873 56.287 0.018 0.000 0.969 83 K CB -0.128 32.383 32.500 0.020 0.000 0.761 83 K HN 0.444 nan 8.250 nan 0.000 0.459 84 L N 0.293 121.526 121.223 0.016 0.000 2.127 84 L HA 0.008 4.347 4.340 -0.001 0.000 0.203 84 L C 2.320 179.224 176.870 0.056 0.000 1.080 84 L CA 0.831 55.685 54.840 0.025 0.000 0.768 84 L CB -0.323 41.730 42.059 -0.010 0.000 0.924 84 L HN 0.113 nan 8.230 nan 0.000 0.444 85 K N 0.676 121.095 120.400 0.032 0.000 2.059 85 K HA -0.204 4.115 4.320 -0.001 0.000 0.212 85 K C -0.624 176.040 176.600 0.106 0.000 1.050 85 K CA 2.010 58.330 56.287 0.056 0.000 0.927 85 K CB -0.791 31.721 32.500 0.019 0.000 0.714 85 K HN 0.189 nan 8.250 nan 0.000 0.447 86 P HA -0.091 nan 4.420 nan 0.000 0.219 86 P C 1.401 178.748 177.300 0.079 0.000 1.150 86 P CA 0.894 64.035 63.100 0.067 0.000 0.814 86 P CB 0.043 31.768 31.700 0.041 0.000 0.787 87 V N -1.071 118.898 119.914 0.092 0.000 2.323 87 V HA -0.246 3.874 4.120 -0.001 0.000 0.244 87 V C 2.465 178.626 176.094 0.111 0.000 1.041 87 V CA 1.572 63.927 62.300 0.092 0.000 1.025 87 V CB -1.492 30.384 31.823 0.089 0.000 0.656 87 V HN -0.023 nan 8.190 nan 0.000 0.451 88 Y N 1.649 121.959 120.300 0.016 0.000 2.081 88 Y HA -0.307 4.241 4.550 -0.002 0.000 0.280 88 Y C 2.433 178.343 175.900 0.017 0.000 1.163 88 Y CA 2.274 60.381 58.100 0.012 0.000 1.135 88 Y CB -0.351 38.109 38.460 0.000 0.000 0.970 88 Y HN 0.306 nan 8.280 nan 0.000 0.498 89 D N -0.790 119.704 120.400 0.158 0.000 2.182 89 D HA -0.173 4.467 4.640 -0.001 0.000 0.201 89 D C 2.360 178.659 176.300 -0.002 0.000 0.986 89 D CA 1.598 55.638 54.000 0.066 0.000 0.847 89 D CB -0.509 40.343 40.800 0.087 0.000 0.942 89 D HN 0.476 nan 8.370 nan 0.000 0.467 90 S N -0.712 114.996 115.700 0.013 0.000 2.522 90 S HA 0.015 4.484 4.470 -0.001 0.000 0.227 90 S C 0.938 175.547 174.600 0.015 0.000 0.986 90 S CA -0.094 58.116 58.200 0.017 0.000 0.929 90 S CB -0.077 63.143 63.200 0.033 0.000 0.769 90 S HN 0.089 nan 8.310 nan 0.000 0.529 91 L N 2.417 123.609 121.223 -0.052 0.000 2.387 91 L HA 0.438 4.778 4.340 -0.001 0.000 0.266 91 L C 0.496 177.293 176.870 -0.123 0.000 1.059 91 L CA -1.091 53.719 54.840 -0.049 0.000 0.801 91 L CB 0.747 42.743 42.059 -0.106 0.000 1.223 91 L HN 0.362 nan 8.230 nan 0.000 0.456 92 D N 0.651 120.982 120.400 -0.116 0.000 2.414 92 D HA 0.076 4.716 4.640 -0.001 0.000 0.251 92 D C 0.712 176.895 176.300 -0.194 0.000 1.252 92 D CA -0.183 53.733 54.000 -0.141 0.000 0.999 92 D CB 1.399 42.114 40.800 -0.142 0.000 1.093 92 D HN 0.563 nan 8.370 nan 0.000 0.515 93 A N 0.361 123.088 122.820 -0.155 0.000 1.969 93 A HA -0.064 4.256 4.320 -0.001 0.000 0.218 93 A C 2.334 179.810 177.584 -0.181 0.000 1.169 93 A CA 1.117 53.074 52.037 -0.133 0.000 0.635 93 A CB -0.727 18.248 19.000 -0.042 0.000 0.810 93 A HN 0.420 nan 8.150 nan 0.000 0.445 94 V N 0.065 119.797 119.914 -0.303 0.000 2.283 94 V HA -0.243 3.876 4.120 -0.001 0.000 0.243 94 V C 2.585 178.383 176.094 -0.493 0.000 1.039 94 V CA 2.097 64.050 62.300 -0.578 0.000 1.016 94 V CB -0.821 30.516 31.823 -0.809 0.000 0.650 94 V HN 0.539 nan 8.190 nan 0.000 0.449 95 R N -0.042 120.222 120.500 -0.393 0.000 2.103 95 R HA -0.179 4.160 4.340 -0.001 0.000 0.242 95 R C 2.496 178.675 176.300 -0.203 0.000 1.142 95 R CA 1.615 57.533 56.100 -0.304 0.000 0.960 95 R CB -0.464 29.639 30.300 -0.328 0.000 0.858 95 R HN 0.482 nan 8.270 nan 0.000 0.439 96 R N 0.453 120.813 120.500 -0.233 0.000 2.103 96 R HA -0.153 4.187 4.340 -0.001 0.000 0.242 96 R C 2.410 178.711 176.300 0.001 0.000 1.142 96 R CA 1.577 57.548 56.100 -0.215 0.000 0.960 96 R CB -0.502 29.531 30.300 -0.445 0.000 0.858 96 R HN 0.255 nan 8.270 nan 0.000 0.439 97 A N 1.221 124.023 122.820 -0.030 0.000 1.902 97 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 97 A C 2.388 179.990 177.584 0.030 0.000 1.181 97 A CA 1.735 53.802 52.037 0.050 0.000 0.623 97 A CB -0.624 18.475 19.000 0.165 0.000 0.818 97 A HN 0.422 nan 8.150 nan 0.000 0.443 98 A N -0.857 121.943 122.820 -0.033 0.000 1.933 98 A HA -0.022 4.298 4.320 -0.001 0.000 0.218 98 A C 2.114 179.718 177.584 0.034 0.000 1.175 98 A CA 1.693 53.739 52.037 0.015 0.000 0.628 98 A CB -0.489 18.497 19.000 -0.025 0.000 0.814 98 A HN 0.592 nan 8.150 nan 0.000 0.444 99 L N -0.425 120.816 121.223 0.030 0.000 2.179 99 L HA 0.056 4.396 4.340 -0.001 0.000 0.208 99 L C 2.123 179.017 176.870 0.040 0.000 1.096 99 L CA 1.213 56.069 54.840 0.028 0.000 0.779 99 L CB -0.278 41.838 42.059 0.095 0.000 0.922 99 L HN 0.409 nan 8.230 nan 0.000 0.443 100 I N -0.319 120.301 120.570 0.084 0.000 2.286 100 I HA -0.292 3.877 4.170 -0.001 0.000 0.248 100 I C 2.327 178.481 176.117 0.061 0.000 1.115 100 I CA 1.167 62.502 61.300 0.058 0.000 1.392 100 I CB -0.532 37.495 38.000 0.045 0.000 1.065 100 I HN 0.419 nan 8.210 nan 0.000 0.418 101 N N 1.433 120.167 118.700 0.056 0.000 2.058 101 N HA -0.194 4.545 4.740 -0.001 0.000 0.191 101 N C 1.968 177.550 175.510 0.119 0.000 1.037 101 N CA 1.799 54.902 53.050 0.088 0.000 0.848 101 N CB -0.138 38.416 38.487 0.111 0.000 1.021 101 N HN 0.251 nan 8.380 nan 0.000 0.422 102 M N 0.008 119.615 119.600 0.012 0.000 2.082 102 M HA -0.166 4.313 4.480 -0.001 0.000 0.258 102 M C 2.224 178.450 176.300 -0.124 0.000 1.069 102 M CA 1.310 56.507 55.300 -0.173 0.000 1.102 102 M CB -0.236 32.122 32.600 -0.403 0.000 1.336 102 M HN -0.040 nan 8.290 nan 0.000 0.404 103 V N -0.331 119.547 119.914 -0.059 0.000 2.343 103 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 103 V C 2.081 178.200 176.094 0.042 0.000 1.051 103 V CA 1.858 64.136 62.300 -0.037 0.000 1.036 103 V CB -0.771 31.030 31.823 -0.037 0.000 0.654 103 V HN 0.401 nan 8.190 nan 0.000 0.451 104 F N 0.487 120.416 119.950 -0.036 0.000 2.161 104 F HA -0.237 4.290 4.527 -0.001 0.000 0.300 104 F C 2.513 178.327 175.800 0.024 0.000 1.089 104 F CA 2.333 60.338 58.000 0.007 0.000 1.282 104 F CB -0.061 38.966 39.000 0.046 0.000 1.010 104 F HN 0.132 nan 8.300 nan 0.000 0.485 105 Q N -0.130 119.822 119.800 0.254 0.000 2.163 105 Q HA -0.100 4.239 4.340 -0.001 0.000 0.198 105 Q C 2.005 178.038 176.000 0.056 0.000 0.954 105 Q CA 1.443 57.364 55.803 0.195 0.000 0.851 105 Q CB 0.033 28.929 28.738 0.263 0.000 0.928 105 Q HN 0.629 nan 8.270 nan 0.000 0.459 106 M N -2.262 117.329 119.600 -0.016 0.000 2.313 106 M HA 0.362 4.841 4.480 -0.001 0.000 0.273 106 M C 0.370 176.640 176.300 -0.050 0.000 1.049 106 M CA 0.702 55.978 55.300 -0.040 0.000 1.004 106 M CB 1.268 33.824 32.600 -0.074 0.000 1.461 106 M HN 0.069 nan 8.290 nan 0.000 0.514 107 G N 2.381 111.139 108.800 -0.070 0.000 2.716 107 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.686 107 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.686 107 G C -0.033 174.831 174.900 -0.060 0.000 1.337 107 G CA 0.109 45.167 45.100 -0.070 0.000 0.829 107 G HN 0.650 nan 8.290 nan 0.000 0.599 108 E N -0.058 120.108 120.200 -0.056 0.000 2.110 108 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 108 E C 2.341 178.925 176.600 -0.027 0.000 0.988 108 E CA 2.075 58.446 56.400 -0.048 0.000 0.804 108 E CB -0.264 29.407 29.700 -0.048 0.000 0.745 108 E HN 0.625 nan 8.360 nan 0.000 0.458 109 T N 0.138 114.680 114.554 -0.019 0.000 2.708 109 T HA -0.112 4.238 4.350 -0.001 0.000 0.266 109 T C 1.727 176.444 174.700 0.028 0.000 1.037 109 T CA 1.329 63.429 62.100 0.000 0.000 1.146 109 T CB -0.655 68.210 68.868 -0.006 0.000 0.865 109 T HN 0.440 nan 8.240 nan 0.000 0.435 110 G N 1.100 109.918 108.800 0.030 0.000 2.433 110 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.216 110 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.216 110 G C 1.698 176.698 174.900 0.167 0.000 1.186 110 G CA 0.980 46.136 45.100 0.093 0.000 0.779 110 G HN 0.448 nan 8.290 nan 0.000 0.543 111 V N 1.623 121.541 119.914 0.008 0.000 2.427 111 V HA -0.070 4.050 4.120 -0.001 0.000 0.248 111 V C 3.282 179.416 176.094 0.067 0.000 1.051 111 V CA 1.713 63.951 62.300 -0.103 0.000 1.048 111 V CB -0.818 30.855 31.823 -0.250 0.000 0.666 111 V HN 0.464 nan 8.190 nan 0.000 0.456 112 A N 0.795 123.645 122.820 0.050 0.000 2.076 112 A HA -0.083 4.237 4.320 -0.001 0.000 0.220 112 A C 2.303 179.949 177.584 0.103 0.000 1.160 112 A CA 1.684 53.755 52.037 0.058 0.000 0.653 112 A CB -0.916 18.099 19.000 0.025 0.000 0.801 112 A HN 0.553 nan 8.150 nan 0.000 0.455 113 G N -1.695 107.197 108.800 0.154 0.000 2.534 113 G HA2 0.063 4.023 3.960 -0.001 0.000 0.217 113 G HA3 0.063 4.023 3.960 -0.001 0.000 0.217 113 G C 0.395 175.375 174.900 0.133 0.000 1.128 113 G CA 0.044 45.215 45.100 0.120 0.000 0.784 113 G HN 0.377 nan 8.290 nan 0.000 0.542 114 F N 2.410 122.349 119.950 -0.018 0.000 2.705 114 F HA 0.232 4.758 4.527 -0.002 0.000 0.355 114 F C 1.993 177.795 175.800 0.003 0.000 1.172 114 F CA -0.527 57.470 58.000 -0.005 0.000 1.332 114 F CB -0.737 38.253 39.000 -0.017 0.000 1.621 114 F HN -0.086 nan 8.300 nan 0.000 0.605 115 T N -0.264 114.359 114.554 0.114 0.000 2.620 115 T HA -0.278 4.072 4.350 -0.001 0.000 0.267 115 T C 2.024 176.763 174.700 0.066 0.000 1.044 115 T CA 2.001 64.145 62.100 0.072 0.000 1.161 115 T CB -0.081 68.806 68.868 0.033 0.000 0.862 115 T HN 0.379 nan 8.240 nan 0.000 0.438 116 N N 0.968 119.701 118.700 0.056 0.000 2.142 116 N HA -0.018 4.721 4.740 -0.001 0.000 0.186 116 N C 2.217 177.770 175.510 0.070 0.000 1.023 116 N CA 1.124 54.202 53.050 0.047 0.000 0.852 116 N CB -0.538 37.965 38.487 0.027 0.000 0.998 116 N HN 0.328 nan 8.380 nan 0.000 0.424 117 S N 1.678 117.451 115.700 0.122 0.000 2.368 117 S HA 0.011 4.481 4.470 -0.001 0.000 0.225 117 S C 2.207 176.872 174.600 0.108 0.000 1.030 117 S CA 0.653 58.937 58.200 0.141 0.000 0.999 117 S CB -0.353 62.989 63.200 0.235 0.000 0.844 117 S HN 0.236 nan 8.310 nan 0.000 0.459 118 L N 1.232 122.519 121.223 0.106 0.000 2.083 118 L HA -0.101 4.238 4.340 -0.001 0.000 0.209 118 L C 2.788 179.686 176.870 0.047 0.000 1.083 118 L CA 1.319 56.204 54.840 0.075 0.000 0.752 118 L CB -0.500 41.601 42.059 0.070 0.000 0.899 118 L HN 0.276 nan 8.230 nan 0.000 0.433 119 R N 0.600 121.122 120.500 0.037 0.000 2.092 119 R HA -0.144 4.196 4.340 -0.001 0.000 0.231 119 R C 2.233 178.521 176.300 -0.019 0.000 1.119 119 R CA 1.407 57.512 56.100 0.008 0.000 0.970 119 R CB -0.126 30.178 30.300 0.006 0.000 0.864 119 R HN 0.327 nan 8.270 nan 0.000 0.440 120 M N 0.422 120.016 119.600 -0.010 0.000 2.254 120 M HA -0.097 4.383 4.480 -0.001 0.000 0.265 120 M C 2.202 178.447 176.300 -0.092 0.000 1.066 120 M CA 1.256 56.527 55.300 -0.049 0.000 1.123 120 M CB -0.113 32.478 32.600 -0.015 0.000 1.388 120 M HN 0.153 nan 8.290 nan 0.000 0.425 121 L N -0.049 121.172 121.223 -0.003 0.000 2.005 121 L HA -0.233 4.107 4.340 -0.001 0.000 0.207 121 L C 2.711 179.537 176.870 -0.073 0.000 1.072 121 L CA 1.539 56.404 54.840 0.042 0.000 0.744 121 L CB -0.697 41.458 42.059 0.159 0.000 0.895 121 L HN 0.382 nan 8.230 nan 0.000 0.433 122 Q N 0.054 119.834 119.800 -0.034 0.000 2.152 122 Q HA -0.267 4.073 4.340 -0.001 0.000 0.206 122 Q C 1.925 177.854 176.000 -0.119 0.000 0.985 122 Q CA 1.642 57.420 55.803 -0.042 0.000 0.863 122 Q CB 0.052 28.783 28.738 -0.011 0.000 0.904 122 Q HN 0.541 nan 8.270 nan 0.000 0.422 123 Q N -0.163 119.536 119.800 -0.167 0.000 2.444 123 Q HA 0.005 4.344 4.340 -0.001 0.000 0.206 123 Q C -0.374 175.396 176.000 -0.384 0.000 0.948 123 Q CA 0.247 55.924 55.803 -0.210 0.000 0.946 123 Q CB 0.364 29.002 28.738 -0.165 0.000 1.027 123 Q HN 0.241 nan 8.270 nan 0.000 0.513 124 K N 0.270 120.273 120.400 -0.660 0.000 3.088 124 K HA -0.209 4.111 4.320 -0.001 0.000 0.273 124 K C -0.523 175.204 176.600 -1.456 0.000 1.111 124 K CA 0.637 56.039 56.287 -1.475 0.000 0.803 124 K CB -1.324 30.631 32.500 -0.908 0.000 1.226 124 K HN 0.297 nan 8.250 nan 0.000 0.485 125 R N 0.514 120.528 120.500 -0.810 0.000 3.657 125 R HA 0.069 4.408 4.340 -0.001 0.000 0.220 125 R C 0.818 176.967 176.300 -0.252 0.000 1.548 125 R CA -0.271 55.559 56.100 -0.449 0.000 1.465 125 R CB -0.289 29.874 30.300 -0.228 0.000 1.330 125 R HN 0.282 nan 8.270 nan 0.000 0.707 126 W N 0.703 122.002 121.300 -0.001 0.000 2.302 126 W HA -0.247 4.414 4.660 0.001 0.000 0.320 126 W C 1.272 177.796 176.519 0.008 0.000 1.241 126 W CA 0.660 58.006 57.345 0.001 0.000 1.264 126 W CB -0.235 29.221 29.460 -0.007 0.000 1.154 126 W HN 0.341 nan 8.180 nan 0.000 0.483 127 D N 0.241 120.765 120.400 0.207 0.000 2.117 127 D HA -0.162 4.477 4.640 -0.001 0.000 0.197 127 D C 1.834 178.184 176.300 0.083 0.000 0.987 127 D CA 1.788 55.861 54.000 0.122 0.000 0.829 127 D CB -0.632 40.217 40.800 0.082 0.000 0.961 127 D HN 0.367 nan 8.370 nan 0.000 0.460 128 E N 0.649 120.882 120.200 0.055 0.000 2.106 128 E HA -0.035 4.315 4.350 -0.001 0.000 0.192 128 E C 2.084 178.717 176.600 0.055 0.000 0.984 128 E CA 0.921 57.341 56.400 0.034 0.000 0.806 128 E CB -0.093 29.609 29.700 0.003 0.000 0.750 128 E HN 0.210 nan 8.360 nan 0.000 0.458 129 A N 1.729 124.598 122.820 0.082 0.000 1.933 129 A HA -0.068 4.252 4.320 -0.001 0.000 0.218 129 A C 2.415 180.080 177.584 0.136 0.000 1.175 129 A CA 1.547 53.654 52.037 0.116 0.000 0.628 129 A CB -0.591 18.507 19.000 0.162 0.000 0.814 129 A HN 0.287 nan 8.150 nan 0.000 0.444 130 A N -0.582 122.317 122.820 0.132 0.000 1.877 130 A HA -0.006 4.314 4.320 -0.001 0.000 0.216 130 A C 2.213 179.829 177.584 0.054 0.000 1.186 130 A CA 1.730 53.833 52.037 0.111 0.000 0.620 130 A CB -0.983 18.076 19.000 0.099 0.000 0.822 130 A HN 0.379 nan 8.150 nan 0.000 0.443 131 V N 1.351 121.285 119.914 0.032 0.000 2.407 131 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 131 V C 2.495 178.584 176.094 -0.009 0.000 1.055 131 V CA 2.174 64.467 62.300 -0.011 0.000 1.049 131 V CB -0.880 30.940 31.823 -0.004 0.000 0.662 131 V HN 0.768 nan 8.190 nan 0.000 0.455 132 N N 0.029 118.752 118.700 0.039 0.000 2.300 132 N HA -0.068 4.672 4.740 -0.001 0.000 0.179 132 N C 1.833 177.411 175.510 0.115 0.000 1.016 132 N CA 1.042 54.126 53.050 0.057 0.000 0.876 132 N CB 0.025 38.555 38.487 0.072 0.000 0.979 132 N HN 0.436 nan 8.380 nan 0.000 0.432 133 L N 0.808 122.141 121.223 0.182 0.000 2.201 133 L HA -0.025 4.314 4.340 -0.001 0.000 0.212 133 L C 2.443 179.497 176.870 0.307 0.000 1.105 133 L CA 0.855 55.914 54.840 0.365 0.000 0.775 133 L CB -0.277 42.049 42.059 0.444 0.000 0.913 133 L HN 0.151 nan 8.230 nan 0.000 0.440 134 A N -0.419 122.393 122.820 -0.013 0.000 2.119 134 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 134 A C 1.353 178.760 177.584 -0.295 0.000 1.153 134 A CA 0.752 52.490 52.037 -0.498 0.000 0.692 134 A CB -0.250 18.185 19.000 -0.940 0.000 0.799 134 A HN 0.259 nan 8.150 nan 0.000 0.458 135 K N 1.748 122.108 120.400 -0.067 0.000 2.751 135 K HA 0.226 4.546 4.320 -0.001 0.000 0.252 135 K C -0.616 176.020 176.600 0.059 0.000 1.277 135 K CA 0.176 56.458 56.287 -0.008 0.000 1.226 135 K CB -0.117 32.376 32.500 -0.013 0.000 1.658 135 K HN 0.505 nan 8.250 nan 0.000 0.303 136 S N -1.306 114.484 115.700 0.149 0.000 2.579 136 S HA 0.298 4.768 4.470 -0.001 0.000 0.272 136 S C 0.569 175.315 174.600 0.244 0.000 1.141 136 S CA -1.167 57.146 58.200 0.188 0.000 0.843 136 S CB 2.100 65.541 63.200 0.401 0.000 1.122 136 S HN 0.423 nan 8.310 nan 0.000 0.468 137 R N -0.151 120.466 120.500 0.194 0.000 2.105 137 R HA -0.146 4.194 4.340 -0.001 0.000 0.239 137 R C 1.860 178.334 176.300 0.290 0.000 1.135 137 R CA 2.151 58.367 56.100 0.194 0.000 0.967 137 R CB -0.473 29.916 30.300 0.149 0.000 0.861 137 R HN 0.821 nan 8.270 nan 0.000 0.442 138 W N 0.628 122.046 121.300 0.197 0.000 2.302 138 W HA -0.326 4.334 4.660 0.001 0.000 0.320 138 W C 1.894 178.531 176.519 0.198 0.000 1.241 138 W CA 2.041 59.518 57.345 0.220 0.000 1.264 138 W CB -1.004 28.652 29.460 0.326 0.000 1.154 138 W HN 0.212 nan 8.180 nan 0.000 0.483 139 Y N 1.516 121.820 120.300 0.006 0.000 2.242 139 Y HA -0.188 4.362 4.550 -0.000 0.000 0.291 139 Y C 2.148 177.962 175.900 -0.145 0.000 1.137 139 Y CA 2.639 60.571 58.100 -0.280 0.000 1.181 139 Y CB -0.924 37.466 38.460 -0.116 0.000 0.989 139 Y HN 0.042 nan 8.280 nan 0.000 0.527 140 N N -0.651 118.108 118.700 0.098 0.000 2.188 140 N HA -0.169 4.571 4.740 -0.001 0.000 0.184 140 N C 1.671 177.146 175.510 -0.058 0.000 1.018 140 N CA 1.341 54.405 53.050 0.023 0.000 0.858 140 N CB -0.040 38.510 38.487 0.105 0.000 0.989 140 N HN 0.350 nan 8.380 nan 0.000 0.426 141 Q N -0.484 119.303 119.800 -0.022 0.000 2.123 141 Q HA 0.044 4.384 4.340 -0.001 0.000 0.196 141 Q C 0.537 176.490 176.000 -0.078 0.000 0.958 141 Q CA 1.137 56.928 55.803 -0.020 0.000 0.841 141 Q CB -0.108 28.662 28.738 0.053 0.000 0.915 141 Q HN 0.423 nan 8.270 nan 0.000 0.455 142 T N -1.528 112.937 114.554 -0.149 0.000 3.466 142 T HA 0.275 4.624 4.350 -0.001 0.000 0.297 142 T C -2.242 172.238 174.700 -0.367 0.000 1.640 142 T CA -1.523 60.467 62.100 -0.183 0.000 1.631 142 T CB 1.237 70.053 68.868 -0.087 0.000 0.928 142 T HN -0.087 nan 8.240 nan 0.000 0.688 143 P HA -0.129 nan 4.420 nan 0.000 0.215 143 P C 1.229 178.238 177.300 -0.485 0.000 1.153 143 P CA 1.195 63.874 63.100 -0.701 0.000 0.853 143 P CB 0.209 31.532 31.700 -0.629 0.000 0.788 144 N N -0.212 118.311 118.700 -0.295 0.000 2.142 144 N HA -0.140 4.599 4.740 -0.001 0.000 0.186 144 N C 2.045 177.442 175.510 -0.188 0.000 1.023 144 N CA 1.000 53.926 53.050 -0.206 0.000 0.852 144 N CB -0.725 37.676 38.487 -0.142 0.000 0.998 144 N HN 0.249 nan 8.380 nan 0.000 0.424 145 R N 0.911 121.309 120.500 -0.170 0.000 2.062 145 R HA 0.047 4.387 4.340 -0.001 0.000 0.229 145 R C 2.036 178.254 176.300 -0.136 0.000 1.128 145 R CA 1.279 57.326 56.100 -0.089 0.000 0.960 145 R CB -0.255 30.055 30.300 0.017 0.000 0.855 145 R HN 0.115 nan 8.270 nan 0.000 0.432 146 A N 1.502 124.074 122.820 -0.412 0.000 1.908 146 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 146 A C 2.091 179.510 177.584 -0.276 0.000 1.181 146 A CA 1.792 53.383 52.037 -0.743 0.000 0.627 146 A CB -0.479 17.735 19.000 -1.311 0.000 0.818 146 A HN 0.395 nan 8.150 nan 0.000 0.445 147 K N -0.818 119.470 120.400 -0.186 0.000 2.032 147 K HA -0.154 4.165 4.320 -0.001 0.000 0.209 147 K C 2.401 178.988 176.600 -0.021 0.000 1.048 147 K CA 1.603 57.872 56.287 -0.030 0.000 0.927 147 K CB -0.189 32.277 32.500 -0.058 0.000 0.712 147 K HN 0.407 nan 8.250 nan 0.000 0.441 148 R N 0.151 120.606 120.500 -0.076 0.000 2.081 148 R HA -0.120 4.220 4.340 -0.001 0.000 0.235 148 R C 2.276 178.639 176.300 0.106 0.000 1.131 148 R CA 1.395 57.434 56.100 -0.101 0.000 0.960 148 R CB -0.413 29.683 30.300 -0.340 0.000 0.856 148 R HN 0.054 nan 8.270 nan 0.000 0.436 149 V N 1.281 121.313 119.914 0.196 0.000 2.358 149 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 149 V C 2.240 178.486 176.094 0.252 0.000 1.047 149 V CA 1.604 64.095 62.300 0.318 0.000 1.035 149 V CB -0.331 31.779 31.823 0.478 0.000 0.658 149 V HN 0.257 nan 8.190 nan 0.000 0.452 150 I N -0.175 120.530 120.570 0.225 0.000 2.286 150 I HA -0.231 3.939 4.170 -0.001 0.000 0.248 150 I C 2.511 178.694 176.117 0.110 0.000 1.115 150 I CA 1.732 63.147 61.300 0.191 0.000 1.392 150 I CB -0.524 37.580 38.000 0.173 0.000 1.065 150 I HN 0.284 nan 8.210 nan 0.000 0.418 151 T N -0.132 114.471 114.554 0.082 0.000 2.777 151 T HA -0.145 4.204 4.350 -0.001 0.000 0.266 151 T C 1.906 176.610 174.700 0.008 0.000 1.040 151 T CA 1.935 64.060 62.100 0.041 0.000 1.141 151 T CB -0.252 68.633 68.868 0.028 0.000 0.868 151 T HN 0.375 nan 8.240 nan 0.000 0.444 152 T N 2.416 116.993 114.554 0.038 0.000 2.759 152 T HA 0.021 4.371 4.350 -0.001 0.000 0.269 152 T C 1.931 176.533 174.700 -0.164 0.000 1.042 152 T CA 0.883 62.949 62.100 -0.056 0.000 1.140 152 T CB -0.378 68.501 68.868 0.020 0.000 0.864 152 T HN 0.260 nan 8.240 nan 0.000 0.455 153 L N 0.149 121.325 121.223 -0.079 0.000 2.109 153 L HA 0.019 4.359 4.340 -0.001 0.000 0.207 153 L C 2.919 179.682 176.870 -0.180 0.000 1.086 153 L CA 1.096 55.868 54.840 -0.112 0.000 0.760 153 L CB -0.386 41.701 42.059 0.046 0.000 0.910 153 L HN 0.121 nan 8.230 nan 0.000 0.437 154 R N -0.255 120.202 120.500 -0.073 0.000 2.073 154 R HA -0.143 4.197 4.340 -0.001 0.000 0.229 154 R C 2.291 178.479 176.300 -0.186 0.000 1.120 154 R CA 1.985 58.072 56.100 -0.021 0.000 0.967 154 R CB -0.054 30.273 30.300 0.046 0.000 0.862 154 R HN 0.461 nan 8.270 nan 0.000 0.436 155 T N -4.491 109.931 114.554 -0.221 0.000 3.023 155 T HA 0.171 4.521 4.350 -0.001 0.000 0.249 155 T C 1.283 175.769 174.700 -0.357 0.000 1.050 155 T CA 0.682 62.640 62.100 -0.237 0.000 1.088 155 T CB 0.580 69.373 68.868 -0.125 0.000 0.946 155 T HN 0.372 nan 8.240 nan 0.000 0.480 156 G N 1.754 110.296 108.800 -0.430 0.000 2.153 156 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.252 156 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.252 156 G C 0.237 174.901 174.900 -0.394 0.000 0.994 156 G CA 0.834 45.654 45.100 -0.466 0.000 0.698 156 G HN 1.296 nan 8.290 nan 0.000 0.521 157 T N -4.465 109.896 114.554 -0.321 0.000 2.907 157 T HA 0.580 4.930 4.350 -0.001 0.000 0.290 157 T C 0.411 174.981 174.700 -0.216 0.000 1.066 157 T CA -0.527 61.422 62.100 -0.251 0.000 1.012 157 T CB 1.368 70.185 68.868 -0.084 0.000 1.184 157 T HN 0.306 nan 8.240 nan 0.000 0.522 158 W N 0.455 121.768 121.300 0.021 0.000 3.400 158 W HA 0.229 4.889 4.660 0.000 0.000 0.347 158 W C 0.886 177.476 176.519 0.119 0.000 1.218 158 W CA -0.612 56.780 57.345 0.078 0.000 1.837 158 W CB -0.060 29.425 29.460 0.040 0.000 1.067 158 W HN 0.747 nan 8.180 nan 0.000 0.701 159 D N 1.157 121.698 120.400 0.234 0.000 2.126 159 D HA -0.269 4.371 4.640 -0.001 0.000 0.190 159 D C 2.271 178.658 176.300 0.145 0.000 1.001 159 D CA 2.102 56.197 54.000 0.158 0.000 0.841 159 D CB -0.834 40.013 40.800 0.078 0.000 0.949 159 D HN 0.168 nan 8.370 nan 0.000 0.446 160 A N -0.504 122.391 122.820 0.126 0.000 2.131 160 A HA -0.198 4.122 4.320 -0.001 0.000 0.220 160 A C 1.426 178.945 177.584 -0.109 0.000 1.158 160 A CA 1.150 53.175 52.037 -0.021 0.000 0.665 160 A CB -0.722 18.221 19.000 -0.094 0.000 0.795 160 A HN 0.340 nan 8.150 nan 0.000 0.460 161 Y N -0.691 119.685 120.300 0.126 0.000 2.467 161 Y HA 0.259 4.809 4.550 -0.001 0.000 0.250 161 Y C 0.928 176.861 175.900 0.056 0.000 1.155 161 Y CA -0.023 58.136 58.100 0.098 0.000 1.249 161 Y CB 0.347 38.886 38.460 0.131 0.000 1.146 161 Y HN 0.157 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.507 120.400 0.179 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.352 56.287 0.108 0.000 0.838 162 K CB 0.000 32.566 32.500 0.111 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543