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 1fn3_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.125 176.094 0.052 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 1 V CB 0.000 31.808 31.823 -0.026 0.000 1.184 2 H N 6.034 125.079 119.070 -0.042 0.000 3.160 2 H HA 0.523 5.079 4.556 0.000 0.000 0.257 2 H C -0.734 174.570 175.328 -0.040 0.000 1.140 2 H CA 0.143 56.170 56.048 -0.036 0.000 1.492 2 H CB 0.405 30.151 29.762 -0.026 0.000 1.529 2 H HN 0.429 nan 8.280 nan 0.000 0.490 3 L N 3.990 125.240 121.223 0.045 0.000 2.455 3 L HA 0.208 4.548 4.340 0.001 0.000 0.264 3 L C -0.091 176.737 176.870 -0.070 0.000 0.968 3 L CA -0.731 54.077 54.840 -0.053 0.000 0.827 3 L CB 2.436 44.465 42.059 -0.050 0.000 1.317 3 L HN 0.545 nan 8.230 nan 0.000 0.407 4 T N 1.400 115.896 114.554 -0.096 0.000 2.918 4 T HA 0.175 4.525 4.350 0.001 0.000 0.302 4 T C -1.865 172.801 174.700 -0.056 0.000 1.045 4 T CA -1.054 60.998 62.100 -0.080 0.000 1.114 4 T CB 0.778 69.596 68.868 -0.084 0.000 0.965 4 T HN 0.464 nan 8.240 nan 0.000 0.540 5 P HA 0.119 nan 4.420 nan 0.000 0.245 5 P C 0.504 177.785 177.300 -0.032 0.000 1.212 5 P CA 0.512 63.591 63.100 -0.034 0.000 0.774 5 P CB 0.532 32.216 31.700 -0.027 0.000 0.999 6 E N 1.207 121.385 120.200 -0.036 0.000 2.068 6 E HA -0.012 4.338 4.350 0.001 0.000 0.201 6 E C 1.615 178.197 176.600 -0.030 0.000 0.947 6 E CA 0.686 57.068 56.400 -0.030 0.000 0.909 6 E CB -0.726 28.956 29.700 -0.031 0.000 1.015 6 E HN 0.160 nan 8.360 nan 0.000 0.484 7 E N 1.056 121.234 120.200 -0.037 0.000 2.501 7 E HA -0.165 4.186 4.350 0.001 0.000 0.203 7 E C 1.453 178.029 176.600 -0.039 0.000 1.072 7 E CA 0.408 56.788 56.400 -0.035 0.000 0.885 7 E CB 0.016 29.692 29.700 -0.040 0.000 0.813 7 E HN 0.013 nan 8.360 nan 0.000 0.556 8 K N 0.988 121.360 120.400 -0.047 0.000 2.262 8 K HA -0.022 4.299 4.320 0.001 0.000 0.200 8 K C 1.919 178.497 176.600 -0.038 0.000 1.049 8 K CA 0.798 57.047 56.287 -0.062 0.000 0.979 8 K CB 0.162 32.621 32.500 -0.067 0.000 0.773 8 K HN 0.102 nan 8.250 nan 0.000 0.474 9 S N -0.566 115.122 115.700 -0.020 0.000 2.786 9 S HA 0.110 4.580 4.470 0.001 0.000 0.223 9 S C 0.946 175.553 174.600 0.012 0.000 0.956 9 S CA 0.482 58.681 58.200 -0.002 0.000 0.961 9 S CB 0.266 63.464 63.200 -0.004 0.000 0.784 9 S HN 0.262 nan 8.310 nan 0.000 0.519 10 A N -0.509 122.319 122.820 0.013 0.000 2.530 10 A HA 0.502 4.823 4.320 0.001 0.000 0.214 10 A C 1.319 178.962 177.584 0.100 0.000 1.352 10 A CA 0.454 52.516 52.037 0.041 0.000 1.035 10 A CB 0.145 19.154 19.000 0.016 0.000 1.296 10 A HN 0.752 nan 8.150 nan 0.000 0.563 11 V N -1.216 118.711 119.914 0.022 0.000 3.605 11 V HA 0.192 4.312 4.120 0.001 0.000 0.284 11 V C 1.455 177.433 176.094 -0.195 0.000 1.386 11 V CA 2.148 64.372 62.300 -0.127 0.000 1.053 11 V CB 0.893 32.516 31.823 -0.334 0.000 0.857 11 V HN 0.409 nan 8.190 nan 0.000 0.436 12 T N -0.253 114.287 114.554 -0.023 0.000 2.955 12 T HA 0.427 4.777 4.350 0.001 0.000 0.251 12 T C 0.875 175.672 174.700 0.161 0.000 1.002 12 T CA 0.703 62.817 62.100 0.023 0.000 0.970 12 T CB 0.195 69.034 68.868 -0.049 0.000 1.091 12 T HN 0.450 nan 8.240 nan 0.000 0.495 13 A N 1.167 124.064 122.820 0.128 0.000 3.095 13 A HA 0.736 5.056 4.320 0.001 0.000 0.301 13 A C 0.275 177.920 177.584 0.102 0.000 1.432 13 A CA -0.167 51.939 52.037 0.115 0.000 1.140 13 A CB -0.407 18.631 19.000 0.064 0.000 1.174 13 A HN 0.491 nan 8.150 nan 0.000 0.546 14 L N -1.170 120.141 121.223 0.146 0.000 5.542 14 L HA 0.092 4.432 4.340 0.001 0.000 0.566 14 L C 1.182 178.117 176.870 0.108 0.000 0.655 14 L CA 0.062 54.896 54.840 -0.011 0.000 2.390 14 L CB -0.380 41.643 42.059 -0.059 0.000 2.032 14 L HN 0.803 nan 8.230 nan 0.000 0.577 15 W N 0.693 122.079 121.300 0.143 0.000 2.576 15 W HA 0.151 4.812 4.660 0.001 0.000 0.275 15 W C 1.368 177.992 176.519 0.175 0.000 1.241 15 W CA 1.180 58.667 57.345 0.236 0.000 1.328 15 W CB 0.082 29.690 29.460 0.247 0.000 1.092 15 W HN 0.233 nan 8.180 nan 0.000 0.586 16 G N 1.250 110.133 108.800 0.138 0.000 2.559 16 G HA2 -0.227 3.734 3.960 0.001 0.000 0.216 16 G HA3 -0.227 3.734 3.960 0.001 0.000 0.216 16 G C 1.425 176.307 174.900 -0.029 0.000 1.126 16 G CA 0.347 45.461 45.100 0.024 0.000 0.778 16 G HN 0.220 nan 8.290 nan 0.000 0.543 17 K N -0.150 120.262 120.400 0.020 0.000 2.404 17 K HA 0.241 4.561 4.320 0.001 0.000 0.194 17 K C 0.356 177.026 176.600 0.116 0.000 1.023 17 K CA -0.253 56.096 56.287 0.104 0.000 1.094 17 K CB 0.775 33.385 32.500 0.183 0.000 0.841 17 K HN 0.205 nan 8.250 nan 0.000 0.523 18 V N 1.378 121.223 119.914 -0.116 0.000 3.134 18 V HA 0.149 4.269 4.120 0.001 0.000 0.313 18 V C -0.247 175.647 176.094 -0.332 0.000 1.069 18 V CA -0.710 61.413 62.300 -0.294 0.000 1.048 18 V CB 1.589 33.013 31.823 -0.665 0.000 1.119 18 V HN 0.201 nan 8.190 nan 0.000 0.461 19 N N 2.495 121.009 118.700 -0.310 0.000 2.904 19 N HA 0.179 4.919 4.740 0.001 0.000 0.257 19 N C 0.708 176.104 175.510 -0.191 0.000 1.363 19 N CA -0.159 52.767 53.050 -0.207 0.000 0.856 19 N CB 1.542 39.950 38.487 -0.132 0.000 1.166 19 N HN 0.482 nan 8.380 nan 0.000 0.499 20 V N 1.120 120.924 119.914 -0.185 0.000 2.613 20 V HA -0.272 3.849 4.120 0.001 0.000 0.259 20 V C 1.338 177.410 176.094 -0.037 0.000 1.099 20 V CA 1.718 63.976 62.300 -0.070 0.000 1.115 20 V CB -0.256 31.583 31.823 0.027 0.000 0.686 20 V HN 0.482 nan 8.190 nan 0.000 0.481 21 D N -0.240 120.130 120.400 -0.051 0.000 2.144 21 D HA -0.086 4.555 4.640 0.001 0.000 0.207 21 D C 2.251 178.530 176.300 -0.035 0.000 0.970 21 D CA 1.542 55.523 54.000 -0.033 0.000 0.853 21 D CB -0.076 40.706 40.800 -0.031 0.000 1.007 21 D HN 0.783 nan 8.370 nan 0.000 0.469 22 E N 0.068 120.241 120.200 -0.046 0.000 2.166 22 E HA 0.022 4.373 4.350 0.001 0.000 0.192 22 E C 2.018 178.596 176.600 -0.037 0.000 0.967 22 E CA 0.273 56.654 56.400 -0.032 0.000 0.840 22 E CB -0.240 29.446 29.700 -0.024 0.000 0.795 22 E HN -0.055 nan 8.360 nan 0.000 0.470 23 V N 1.940 121.799 119.914 -0.090 0.000 2.244 23 V HA -0.169 3.951 4.120 0.001 0.000 0.244 23 V C 2.541 178.560 176.094 -0.124 0.000 1.042 23 V CA 2.245 64.432 62.300 -0.189 0.000 1.006 23 V CB -0.960 30.618 31.823 -0.408 0.000 0.641 23 V HN 0.554 nan 8.190 nan 0.000 0.446 24 G N -0.237 108.509 108.800 -0.090 0.000 2.469 24 G HA2 -0.202 3.758 3.960 0.001 0.000 0.220 24 G HA3 -0.202 3.758 3.960 0.001 0.000 0.220 24 G C 1.483 176.361 174.900 -0.038 0.000 1.136 24 G CA 1.022 46.099 45.100 -0.039 0.000 0.759 24 G HN 0.632 nan 8.290 nan 0.000 0.562 25 G N 0.036 108.817 108.800 -0.032 0.000 2.813 25 G HA2 0.137 4.097 3.960 0.001 0.000 0.209 25 G HA3 0.137 4.097 3.960 0.001 0.000 0.209 25 G C 1.385 176.278 174.900 -0.012 0.000 1.150 25 G CA 0.953 46.041 45.100 -0.020 0.000 0.785 25 G HN 0.593 nan 8.290 nan 0.000 0.535 26 E N 0.616 120.807 120.200 -0.016 0.000 2.086 26 E HA 0.215 4.565 4.350 0.001 0.000 0.190 26 E C 2.556 179.159 176.600 0.005 0.000 0.975 26 E CA 1.013 57.416 56.400 0.006 0.000 0.813 26 E CB -0.291 29.430 29.700 0.036 0.000 0.768 26 E HN 0.152 nan 8.360 nan 0.000 0.457 27 A N 1.320 124.131 122.820 -0.016 0.000 1.883 27 A HA -0.143 4.177 4.320 0.001 0.000 0.217 27 A C 2.270 179.860 177.584 0.010 0.000 1.186 27 A CA 1.498 53.528 52.037 -0.011 0.000 0.624 27 A CB -0.874 18.103 19.000 -0.039 0.000 0.822 27 A HN 0.429 nan 8.150 nan 0.000 0.444 28 L N -0.774 120.453 121.223 0.005 0.000 2.217 28 L HA 0.042 4.383 4.340 0.001 0.000 0.211 28 L C 2.317 179.212 176.870 0.042 0.000 1.107 28 L CA 1.164 56.021 54.840 0.030 0.000 0.783 28 L CB -0.276 41.776 42.059 -0.010 0.000 0.919 28 L HN 0.396 nan 8.230 nan 0.000 0.442 29 G N -1.016 107.799 108.800 0.025 0.000 2.464 29 G HA2 -0.206 3.755 3.960 0.001 0.000 0.217 29 G HA3 -0.206 3.755 3.960 0.001 0.000 0.217 29 G C 1.686 176.600 174.900 0.023 0.000 1.138 29 G CA 0.196 45.315 45.100 0.032 0.000 0.793 29 G HN 0.260 nan 8.290 nan 0.000 0.539 30 R N -0.675 119.831 120.500 0.010 0.000 2.193 30 R HA 0.183 4.523 4.340 0.001 0.000 0.213 30 R C 2.302 178.579 176.300 -0.039 0.000 1.055 30 R CA 0.305 56.392 56.100 -0.020 0.000 0.995 30 R CB -0.172 30.117 30.300 -0.019 0.000 0.893 30 R HN 0.373 nan 8.270 nan 0.000 0.459 31 L N 0.305 121.539 121.223 0.018 0.000 2.027 31 L HA -0.093 4.248 4.340 0.001 0.000 0.206 31 L C 1.419 178.303 176.870 0.023 0.000 1.074 31 L CA 1.654 56.529 54.840 0.058 0.000 0.745 31 L CB -0.143 41.991 42.059 0.125 0.000 0.898 31 L HN 0.104 nan 8.230 nan 0.000 0.433 32 L N -1.259 120.003 121.223 0.064 0.000 2.551 32 L HA -0.057 4.284 4.340 0.001 0.000 0.228 32 L C 1.972 178.834 176.870 -0.014 0.000 1.153 32 L CA 0.534 55.413 54.840 0.065 0.000 0.851 32 L CB -0.556 41.597 42.059 0.157 0.000 0.959 32 L HN 0.107 nan 8.230 nan 0.000 0.451 33 V N -1.954 117.929 119.914 -0.053 0.000 2.283 33 V HA -0.119 4.001 4.120 0.001 0.000 0.239 33 V C 2.110 178.104 176.094 -0.166 0.000 1.035 33 V CA 1.329 63.578 62.300 -0.086 0.000 1.018 33 V CB -0.269 31.504 31.823 -0.082 0.000 0.658 33 V HN 0.153 nan 8.190 nan 0.000 0.459 34 V N -1.426 118.330 119.914 -0.265 0.000 2.232 34 V HA -0.124 3.996 4.120 0.001 0.000 0.239 34 V C 1.143 176.930 176.094 -0.512 0.000 1.040 34 V CA 1.175 63.214 62.300 -0.435 0.000 0.996 34 V CB -0.788 30.586 31.823 -0.749 0.000 0.638 34 V HN 0.497 nan 8.190 nan 0.000 0.453 35 Y N 2.186 122.240 120.300 -0.409 0.000 2.636 35 Y HA 0.338 4.888 4.550 0.000 0.000 0.334 35 Y C -2.035 173.365 175.900 -0.834 0.000 1.286 35 Y CA -3.307 54.275 58.100 -0.864 0.000 1.688 35 Y CB -0.767 37.337 38.460 -0.593 0.000 1.662 35 Y HN 0.348 nan 8.280 nan 0.000 0.465 36 P HA 0.006 nan 4.420 nan 0.000 0.253 36 P C -0.103 177.166 177.300 -0.053 0.000 1.508 36 P CA 0.211 63.165 63.100 -0.245 0.000 0.883 36 P CB -0.673 30.959 31.700 -0.113 0.000 1.519 37 W N -0.813 120.561 121.300 0.122 0.000 3.290 37 W HA 0.154 4.814 4.660 0.000 0.000 0.287 37 W C 1.141 177.732 176.519 0.118 0.000 1.288 37 W CA 0.439 57.830 57.345 0.077 0.000 1.725 37 W CB -1.261 28.232 29.460 0.055 0.000 1.103 37 W HN -0.018 nan 8.180 nan 0.000 0.670 38 T N -2.933 111.753 114.554 0.220 0.000 3.086 38 T HA 0.060 4.410 4.350 0.001 0.000 0.250 38 T C 1.378 176.206 174.700 0.213 0.000 1.074 38 T CA 0.098 62.388 62.100 0.316 0.000 0.988 38 T CB -0.060 68.922 68.868 0.191 0.000 0.988 38 T HN 0.218 nan 8.240 nan 0.000 0.530 39 Q N 1.043 120.916 119.800 0.122 0.000 2.435 39 Q HA 0.053 4.393 4.340 0.001 0.000 0.207 39 Q C 2.262 178.224 176.000 -0.063 0.000 0.956 39 Q CA 0.442 56.286 55.803 0.068 0.000 0.917 39 Q CB -0.032 28.758 28.738 0.086 0.000 0.997 39 Q HN 0.686 nan 8.270 nan 0.000 0.497 40 R N -0.315 120.081 120.500 -0.173 0.000 2.148 40 R HA -0.093 4.247 4.340 0.001 0.000 0.227 40 R C 1.231 177.276 176.300 -0.425 0.000 1.103 40 R CA 1.180 57.069 56.100 -0.352 0.000 0.983 40 R CB -0.362 29.612 30.300 -0.544 0.000 0.874 40 R HN 0.190 nan 8.270 nan 0.000 0.451 41 F N 0.315 120.003 119.950 -0.437 0.000 2.512 41 F HA 0.182 4.710 4.527 0.000 0.000 0.296 41 F C 0.822 176.253 175.800 -0.614 0.000 1.110 41 F CA -0.010 57.661 58.000 -0.548 0.000 1.446 41 F CB -0.094 38.480 39.000 -0.709 0.000 1.092 41 F HN -0.154 nan 8.300 nan 0.000 0.554 42 F N 0.119 119.988 119.950 -0.135 0.000 2.701 42 F HA 0.321 4.848 4.527 0.000 0.000 0.315 42 F C 1.367 176.986 175.800 -0.302 0.000 1.277 42 F CA -0.595 57.029 58.000 -0.627 0.000 1.180 42 F CB 0.035 38.518 39.000 -0.861 0.000 1.273 42 F HN -0.112 nan 8.300 nan 0.000 0.532 43 E N 1.407 121.594 120.200 -0.021 0.000 2.028 43 E HA -0.117 4.233 4.350 0.001 0.000 0.190 43 E C 1.524 178.210 176.600 0.144 0.000 0.984 43 E CA 1.079 57.511 56.400 0.052 0.000 0.800 43 E CB 0.142 29.853 29.700 0.019 0.000 0.758 43 E HN 0.271 nan 8.360 nan 0.000 0.448 44 S N -0.207 115.602 115.700 0.182 0.000 4.085 44 S HA 0.120 4.590 4.470 0.001 0.000 0.189 44 S C -0.017 174.931 174.600 0.581 0.000 1.392 44 S CA -0.338 58.027 58.200 0.275 0.000 0.972 44 S CB -0.866 62.468 63.200 0.222 0.000 1.482 44 S HN 0.282 nan 8.310 nan 0.000 0.446 45 F N 0.803 120.801 119.950 0.080 0.000 2.837 45 F HA 0.400 4.928 4.527 0.001 0.000 0.328 45 F C 1.555 177.382 175.800 0.044 0.000 1.173 45 F CA -0.345 57.690 58.000 0.060 0.000 1.160 45 F CB 0.634 39.684 39.000 0.083 0.000 1.115 45 F HN 0.720 nan 8.300 nan 0.000 0.512 46 G N 1.295 110.206 108.800 0.184 0.000 2.536 46 G HA2 -0.308 3.652 3.960 0.001 0.000 0.277 46 G HA3 -0.308 3.652 3.960 0.001 0.000 0.277 46 G C -0.757 174.210 174.900 0.112 0.000 1.155 46 G CA 0.156 45.319 45.100 0.106 0.000 0.960 46 G HN 0.276 nan 8.290 nan 0.000 0.544 47 D N 1.299 121.753 120.400 0.090 0.000 2.344 47 D HA 0.570 5.211 4.640 0.001 0.000 0.239 47 D C 0.572 176.925 176.300 0.089 0.000 1.064 47 D CA -0.560 53.488 54.000 0.080 0.000 0.829 47 D CB 1.003 41.835 40.800 0.052 0.000 1.129 47 D HN 0.580 nan 8.370 nan 0.000 0.506 48 L N 2.872 124.153 121.223 0.098 0.000 3.218 48 L HA 0.262 4.602 4.340 0.001 0.000 0.279 48 L C 1.668 178.577 176.870 0.066 0.000 1.287 48 L CA -0.563 54.334 54.840 0.095 0.000 1.024 48 L CB -0.102 42.037 42.059 0.134 0.000 1.409 48 L HN 0.287 nan 8.230 nan 0.000 0.580 49 S N -0.572 115.160 115.700 0.052 0.000 2.407 49 S HA -0.040 4.430 4.470 0.001 0.000 0.192 49 S C 1.172 175.788 174.600 0.027 0.000 1.169 49 S CA 0.807 59.030 58.200 0.037 0.000 1.496 49 S CB -1.011 62.209 63.200 0.032 0.000 0.918 49 S HN 0.555 nan 8.310 nan 0.000 0.388 50 T N 1.647 116.213 114.554 0.020 0.000 2.923 50 T HA 0.106 4.457 4.350 0.001 0.000 0.309 50 T C -1.282 173.424 174.700 0.010 0.000 1.059 50 T CA -0.384 61.723 62.100 0.012 0.000 1.133 50 T CB 0.190 69.063 68.868 0.009 0.000 1.053 50 T HN 0.407 nan 8.240 nan 0.000 0.530 51 P HA -0.048 nan 4.420 nan 0.000 0.222 51 P C 0.813 178.112 177.300 -0.003 0.000 1.147 51 P CA 0.981 64.077 63.100 -0.006 0.000 0.790 51 P CB 0.170 31.859 31.700 -0.018 0.000 0.780 52 D N -0.042 120.357 120.400 -0.001 0.000 2.271 52 D HA 0.042 4.683 4.640 0.001 0.000 0.206 52 D C 1.738 178.041 176.300 0.004 0.000 0.967 52 D CA 0.686 54.684 54.000 -0.002 0.000 0.867 52 D CB -0.076 40.721 40.800 -0.004 0.000 0.960 52 D HN 0.146 nan 8.370 nan 0.000 0.509 53 A N 0.449 123.275 122.820 0.010 0.000 2.278 53 A HA 0.168 4.488 4.320 0.001 0.000 0.212 53 A C 1.843 179.446 177.584 0.033 0.000 1.213 53 A CA 0.222 52.270 52.037 0.019 0.000 0.840 53 A CB 0.224 19.237 19.000 0.022 0.000 0.866 53 A HN 0.070 nan 8.150 nan 0.000 0.489 54 V N -1.406 118.526 119.914 0.030 0.000 3.473 54 V HA 0.081 4.202 4.120 0.001 0.000 0.253 54 V C 1.800 177.914 176.094 0.034 0.000 1.340 54 V CA 0.588 62.915 62.300 0.045 0.000 1.103 54 V CB 0.234 32.081 31.823 0.040 0.000 0.881 54 V HN 0.474 nan 8.190 nan 0.000 0.451 55 M N 0.146 119.756 119.600 0.017 0.000 2.502 55 M HA 0.292 4.772 4.480 0.001 0.000 0.243 55 M C 1.451 177.753 176.300 0.004 0.000 1.130 55 M CA 0.816 56.122 55.300 0.009 0.000 1.055 55 M CB 0.204 32.805 32.600 0.002 0.000 1.457 55 M HN 0.372 nan 8.290 nan 0.000 0.488 56 G N -0.015 108.789 108.800 0.006 0.000 3.969 56 G HA2 0.100 4.060 3.960 0.001 0.000 0.291 56 G HA3 0.100 4.060 3.960 0.001 0.000 0.291 56 G C -0.128 174.772 174.900 -0.001 0.000 1.016 56 G CA -0.390 44.709 45.100 -0.002 0.000 0.819 56 G HN 0.347 nan 8.290 nan 0.000 0.493 57 N N 1.322 120.028 118.700 0.009 0.000 2.488 57 N HA 0.309 5.050 4.740 0.001 0.000 0.274 57 N C -0.683 174.809 175.510 -0.029 0.000 1.111 57 N CA -1.563 51.490 53.050 0.005 0.000 0.974 57 N CB 2.316 40.832 38.487 0.049 0.000 1.089 57 N HN -0.128 nan 8.380 nan 0.000 0.465 58 P HA -0.183 nan 4.420 nan 0.000 0.215 58 P C 0.209 177.429 177.300 -0.133 0.000 1.157 58 P CA 1.546 64.597 63.100 -0.081 0.000 0.863 58 P CB 0.205 31.855 31.700 -0.083 0.000 0.787 59 K N -0.346 119.908 120.400 -0.243 0.000 2.211 59 K HA 0.009 4.329 4.320 0.001 0.000 0.203 59 K C 2.115 178.542 176.600 -0.289 0.000 1.050 59 K CA 0.773 56.784 56.287 -0.460 0.000 0.945 59 K CB -0.799 31.079 32.500 -1.036 0.000 0.732 59 K HN 0.086 nan 8.250 nan 0.000 0.451 60 V N 1.784 121.649 119.914 -0.082 0.000 2.591 60 V HA -0.110 4.011 4.120 0.001 0.000 0.249 60 V C 2.196 178.307 176.094 0.030 0.000 1.053 60 V CA 1.377 63.720 62.300 0.072 0.000 1.068 60 V CB -0.242 31.640 31.823 0.097 0.000 0.689 60 V HN 0.247 nan 8.190 nan 0.000 0.462 61 K N -0.370 120.026 120.400 -0.006 0.000 2.400 61 K HA 0.142 4.462 4.320 0.001 0.000 0.194 61 K C 1.844 178.439 176.600 -0.007 0.000 1.033 61 K CA 0.891 57.173 56.287 -0.008 0.000 1.021 61 K CB 0.237 32.726 32.500 -0.019 0.000 0.808 61 K HN 0.451 nan 8.250 nan 0.000 0.505 62 A N -0.532 122.281 122.820 -0.012 0.000 2.115 62 A HA -0.056 4.265 4.320 0.001 0.000 0.211 62 A C 1.629 179.255 177.584 0.070 0.000 1.169 62 A CA 0.564 52.600 52.037 -0.001 0.000 0.787 62 A CB -0.252 18.719 19.000 -0.047 0.000 0.858 62 A HN 0.227 nan 8.150 nan 0.000 0.474 63 H N 0.003 119.051 119.070 -0.037 0.000 2.415 63 H HA 0.104 4.660 4.556 0.001 0.000 0.297 63 H C 1.977 177.306 175.328 0.001 0.000 1.048 63 H CA 1.340 57.386 56.048 -0.003 0.000 1.365 63 H CB -0.327 29.434 29.762 -0.003 0.000 1.421 63 H HN 0.300 nan 8.280 nan 0.000 0.533 64 G N 0.115 108.907 108.800 -0.014 0.000 2.848 64 G HA2 -0.135 3.825 3.960 0.001 0.000 0.208 64 G HA3 -0.135 3.825 3.960 0.001 0.000 0.208 64 G C 1.553 176.436 174.900 -0.028 0.000 1.152 64 G CA 0.158 45.217 45.100 -0.068 0.000 0.789 64 G HN 0.380 nan 8.290 nan 0.000 0.531 65 K N 1.058 121.456 120.400 -0.002 0.000 2.166 65 K HA 0.030 4.350 4.320 0.001 0.000 0.201 65 K C 2.300 178.920 176.600 0.034 0.000 1.052 65 K CA 1.009 57.304 56.287 0.013 0.000 0.969 65 K CB -0.046 32.462 32.500 0.013 0.000 0.761 65 K HN 0.384 nan 8.250 nan 0.000 0.459 66 K N -0.068 120.352 120.400 0.033 0.000 2.361 66 K HA 0.070 4.390 4.320 0.001 0.000 0.194 66 K C 1.345 177.976 176.600 0.052 0.000 1.032 66 K CA 0.265 56.584 56.287 0.053 0.000 1.048 66 K CB 0.602 33.145 32.500 0.072 0.000 0.842 66 K HN -0.113 nan 8.250 nan 0.000 0.526 67 V N 1.383 121.290 119.914 -0.013 0.000 3.217 67 V HA -0.012 4.109 4.120 0.001 0.000 0.264 67 V C 1.731 177.899 176.094 0.123 0.000 1.135 67 V CA 0.878 63.170 62.300 -0.014 0.000 1.142 67 V CB -0.107 31.585 31.823 -0.218 0.000 0.754 67 V HN 0.381 nan 8.190 nan 0.000 0.484 68 L N -1.081 120.237 121.223 0.158 0.000 2.672 68 L HA 0.267 4.607 4.340 0.001 0.000 0.236 68 L C 2.302 179.385 176.870 0.355 0.000 1.092 68 L CA 0.900 55.929 54.840 0.316 0.000 0.887 68 L CB -0.131 42.083 42.059 0.259 0.000 1.168 68 L HN 0.409 nan 8.230 nan 0.000 0.502 69 G N 0.233 109.158 108.800 0.208 0.000 2.446 69 G HA2 -0.321 3.639 3.960 0.001 0.000 0.217 69 G HA3 -0.321 3.639 3.960 0.001 0.000 0.217 69 G C 1.586 176.569 174.900 0.139 0.000 1.168 69 G CA 0.967 46.163 45.100 0.160 0.000 0.771 69 G HN 0.455 nan 8.290 nan 0.000 0.551 70 A N 0.057 122.954 122.820 0.127 0.000 1.897 70 A HA 0.197 4.517 4.320 0.001 0.000 0.215 70 A C 2.173 179.816 177.584 0.098 0.000 1.181 70 A CA 1.370 53.426 52.037 0.032 0.000 0.620 70 A CB -0.508 18.535 19.000 0.071 0.000 0.821 70 A HN 0.390 nan 8.150 nan 0.000 0.443 71 F N 0.863 120.923 119.950 0.184 0.000 2.161 71 F HA -0.153 4.374 4.527 0.000 0.000 0.300 71 F C 2.612 178.403 175.800 -0.016 0.000 1.089 71 F CA 1.802 59.907 58.000 0.174 0.000 1.282 71 F CB -0.108 38.966 39.000 0.124 0.000 1.010 71 F HN 0.249 nan 8.300 nan 0.000 0.485 72 S N -0.668 115.158 115.700 0.210 0.000 2.414 72 S HA -0.138 4.332 4.470 0.001 0.000 0.227 72 S C 1.552 176.155 174.600 0.006 0.000 1.022 72 S CA 1.266 59.620 58.200 0.257 0.000 0.958 72 S CB -0.491 63.111 63.200 0.669 0.000 0.797 72 S HN 0.404 nan 8.310 nan 0.000 0.493 73 D N 0.338 120.706 120.400 -0.054 0.000 2.378 73 D HA 0.197 4.837 4.640 0.001 0.000 0.227 73 D C 1.045 177.105 176.300 -0.401 0.000 1.012 73 D CA 0.763 54.646 54.000 -0.195 0.000 0.905 73 D CB 0.073 40.752 40.800 -0.202 0.000 0.895 73 D HN 0.491 nan 8.370 nan 0.000 0.532 74 G N -0.738 107.837 108.800 -0.374 0.000 4.385 74 G HA2 0.009 3.969 3.960 0.001 0.000 0.283 74 G HA3 0.009 3.969 3.960 0.001 0.000 0.283 74 G C 0.678 175.405 174.900 -0.287 0.000 1.020 74 G CA -0.173 44.708 45.100 -0.365 0.000 0.790 74 G HN 0.139 nan 8.290 nan 0.000 0.420 75 L N 1.225 122.211 121.223 -0.395 0.000 2.612 75 L HA 0.506 4.846 4.340 0.001 0.000 0.230 75 L C 1.354 178.070 176.870 -0.256 0.000 1.140 75 L CA 0.898 55.446 54.840 -0.487 0.000 0.896 75 L CB -0.044 41.536 42.059 -0.799 0.000 1.065 75 L HN 0.254 nan 8.230 nan 0.000 0.447 76 A N -2.369 120.376 122.820 -0.124 0.000 2.543 76 A HA 0.248 4.568 4.320 0.001 0.000 0.279 76 A C 0.475 178.109 177.584 0.084 0.000 0.917 76 A CA -0.301 51.720 52.037 -0.026 0.000 1.036 76 A CB -0.196 18.809 19.000 0.008 0.000 1.227 76 A HN 0.453 nan 8.150 nan 0.000 0.503 77 H N -0.240 118.744 119.070 -0.143 0.000 2.750 77 H HA 0.161 4.717 4.556 0.000 0.000 0.239 77 H C 0.319 175.584 175.328 -0.106 0.000 1.210 77 H CA -0.277 55.698 56.048 -0.122 0.000 0.936 77 H CB 0.720 30.389 29.762 -0.156 0.000 2.074 77 H HN 0.291 nan 8.280 nan 0.000 0.622 78 L N 1.314 122.516 121.223 -0.034 0.000 2.549 78 L HA -0.106 4.234 4.340 0.001 0.000 0.230 78 L C 1.291 178.131 176.870 -0.051 0.000 1.162 78 L CA 1.415 56.219 54.840 -0.061 0.000 0.834 78 L CB -0.239 41.762 42.059 -0.097 0.000 0.947 78 L HN 0.434 nan 8.230 nan 0.000 0.452 79 D N -3.285 117.077 120.400 -0.065 0.000 2.398 79 D HA 0.028 4.668 4.640 0.001 0.000 0.210 79 D C 0.861 177.121 176.300 -0.066 0.000 1.094 79 D CA 0.116 54.079 54.000 -0.063 0.000 0.839 79 D CB -0.046 40.713 40.800 -0.069 0.000 0.963 79 D HN 0.212 nan 8.370 nan 0.000 0.506 80 N N -0.193 118.471 118.700 -0.059 0.000 2.390 80 N HA 0.146 4.886 4.740 0.001 0.000 0.259 80 N C 0.886 176.410 175.510 0.023 0.000 1.395 80 N CA -0.026 52.999 53.050 -0.041 0.000 0.852 80 N CB 0.128 38.570 38.487 -0.074 0.000 1.371 80 N HN -0.156 nan 8.380 nan 0.000 0.491 81 L N 0.520 121.773 121.223 0.050 0.000 2.064 81 L HA -0.211 4.129 4.340 0.001 0.000 0.216 81 L C 2.179 179.174 176.870 0.208 0.000 1.077 81 L CA 1.515 56.454 54.840 0.164 0.000 0.766 81 L CB -0.159 41.964 42.059 0.107 0.000 0.890 81 L HN 0.222 nan 8.230 nan 0.000 0.435 82 K N -0.811 119.622 120.400 0.054 0.000 2.209 82 K HA -0.102 4.218 4.320 0.001 0.000 0.204 82 K C 1.933 178.565 176.600 0.054 0.000 1.048 82 K CA 1.151 57.439 56.287 0.003 0.000 0.940 82 K CB -0.235 32.172 32.500 -0.155 0.000 0.729 82 K HN 0.401 nan 8.250 nan 0.000 0.451 83 G N -1.302 107.527 108.800 0.048 0.000 2.545 83 G HA2 -0.158 3.802 3.960 0.001 0.000 0.212 83 G HA3 -0.158 3.802 3.960 0.001 0.000 0.212 83 G C 1.387 176.312 174.900 0.041 0.000 1.144 83 G CA 0.843 45.968 45.100 0.041 0.000 0.813 83 G HN 0.371 nan 8.290 nan 0.000 0.531 84 T N -0.402 114.173 114.554 0.033 0.000 2.904 84 T HA 0.026 4.377 4.350 0.001 0.000 0.267 84 T C 1.759 176.307 174.700 -0.252 0.000 1.059 84 T CA 0.744 62.776 62.100 -0.113 0.000 1.137 84 T CB -0.327 68.445 68.868 -0.161 0.000 0.879 84 T HN 0.158 nan 8.240 nan 0.000 0.467 85 F N 0.966 120.893 119.950 -0.039 0.000 2.776 85 F HA 0.501 5.028 4.527 0.001 0.000 0.300 85 F C 2.362 178.146 175.800 -0.027 0.000 1.116 85 F CA -0.052 57.915 58.000 -0.054 0.000 1.375 85 F CB -0.519 38.421 39.000 -0.100 0.000 1.109 85 F HN 0.196 nan 8.300 nan 0.000 0.585 86 A N 1.001 123.911 122.820 0.149 0.000 1.883 86 A HA -0.396 3.924 4.320 0.001 0.000 0.222 86 A C 2.377 180.020 177.584 0.098 0.000 1.339 86 A CA 3.411 55.514 52.037 0.110 0.000 0.692 86 A CB -1.578 17.467 19.000 0.075 0.000 0.845 86 A HN 0.416 nan 8.150 nan 0.000 0.467 87 T N -1.298 113.300 114.554 0.073 0.000 2.803 87 T HA -0.070 4.281 4.350 0.001 0.000 0.269 87 T C 1.594 176.356 174.700 0.102 0.000 1.052 87 T CA 1.307 63.448 62.100 0.068 0.000 1.136 87 T CB -0.387 68.507 68.868 0.044 0.000 0.864 87 T HN 0.287 nan 8.240 nan 0.000 0.467 88 L N 0.931 122.233 121.223 0.132 0.000 2.650 88 L HA 0.165 4.505 4.340 0.001 0.000 0.235 88 L C 2.246 179.256 176.870 0.235 0.000 1.149 88 L CA 0.640 55.617 54.840 0.230 0.000 0.887 88 L CB -0.222 41.980 42.059 0.238 0.000 1.021 88 L HN 0.412 nan 8.230 nan 0.000 0.441 89 S N -0.554 115.235 115.700 0.147 0.000 2.613 89 S HA -0.008 4.462 4.470 0.001 0.000 0.235 89 S C 1.233 175.882 174.600 0.082 0.000 1.073 89 S CA -0.223 58.039 58.200 0.103 0.000 0.899 89 S CB 0.295 63.572 63.200 0.128 0.000 0.818 89 S HN 0.588 nan 8.310 nan 0.000 0.484 90 E N 1.041 121.274 120.200 0.054 0.000 2.359 90 E HA 0.252 4.602 4.350 0.001 0.000 0.187 90 E C 1.032 177.628 176.600 -0.006 0.000 1.081 90 E CA 0.037 56.417 56.400 -0.034 0.000 0.929 90 E CB 0.277 29.988 29.700 0.018 0.000 1.086 90 E HN 0.471 nan 8.360 nan 0.000 0.462 91 L N -1.315 119.950 121.223 0.070 0.000 2.641 91 L HA 0.231 4.571 4.340 0.001 0.000 0.207 91 L C 1.408 178.315 176.870 0.061 0.000 1.049 91 L CA 0.696 55.568 54.840 0.053 0.000 0.866 91 L CB 0.202 42.303 42.059 0.070 0.000 1.264 91 L HN -0.054 nan 8.230 nan 0.000 0.483 92 H N -1.369 117.732 119.070 0.052 0.000 2.518 92 H HA -0.122 4.434 4.556 0.001 0.000 0.289 92 H C 2.213 177.594 175.328 0.089 0.000 1.051 92 H CA 1.478 57.637 56.048 0.186 0.000 1.280 92 H CB -0.440 29.625 29.762 0.505 0.000 1.380 92 H HN 0.491 nan 8.280 nan 0.000 0.566 93 C N 0.747 120.003 119.300 -0.074 0.000 2.507 93 C HA -0.033 4.428 4.460 0.001 0.000 0.280 93 C C 1.434 176.406 174.990 -0.031 0.000 1.345 93 C CA 1.039 59.828 59.018 -0.382 0.000 1.736 93 C CB -0.313 26.861 27.740 -0.944 0.000 2.060 93 C HN 0.731 nan 8.230 nan 0.000 0.498 94 D N -1.225 119.162 120.400 -0.022 0.000 2.474 94 D HA 0.134 4.774 4.640 0.001 0.000 0.213 94 D C 1.489 177.608 176.300 -0.302 0.000 1.120 94 D CA 0.321 54.336 54.000 0.025 0.000 0.836 94 D CB -0.148 40.761 40.800 0.181 0.000 1.019 94 D HN 0.409 nan 8.370 nan 0.000 0.507 95 K N -0.499 119.612 120.400 -0.481 0.000 2.606 95 K HA 0.353 4.673 4.320 0.001 0.000 0.199 95 K C 1.572 177.879 176.600 -0.487 0.000 1.403 95 K CA 0.081 56.152 56.287 -0.360 0.000 1.011 95 K CB 0.641 33.060 32.500 -0.135 0.000 1.623 95 K HN -0.071 nan 8.250 nan 0.000 0.512 96 L N -0.620 120.426 121.223 -0.295 0.000 2.286 96 L HA 0.217 4.558 4.340 0.001 0.000 0.203 96 L C -0.205 176.704 176.870 0.064 0.000 1.068 96 L CA 0.129 54.927 54.840 -0.069 0.000 0.811 96 L CB -0.137 41.950 42.059 0.047 0.000 0.989 96 L HN 0.288 nan 8.230 nan 0.000 0.467 97 H N -0.631 118.553 119.070 0.190 0.000 3.004 97 H HA -0.071 4.486 4.556 0.000 0.000 0.311 97 H C -0.590 174.953 175.328 0.357 0.000 1.311 97 H CA 0.008 56.181 56.048 0.210 0.000 1.182 97 H CB -2.086 27.765 29.762 0.149 0.000 1.400 97 H HN 0.073 nan 8.280 nan 0.000 0.432 98 V N 1.788 121.980 119.914 0.462 0.000 2.405 98 V HA 0.019 4.139 4.120 0.001 0.000 0.264 98 V C 1.183 177.367 176.094 0.151 0.000 1.048 98 V CA -0.362 62.137 62.300 0.331 0.000 0.966 98 V CB 1.385 33.386 31.823 0.297 0.000 1.015 98 V HN 0.372 nan 8.190 nan 0.000 0.477 99 D N 7.942 128.400 120.400 0.096 0.000 2.487 99 D HA 0.022 4.662 4.640 0.001 0.000 0.243 99 D C -1.559 174.329 176.300 -0.686 0.000 1.154 99 D CA -1.418 52.509 54.000 -0.122 0.000 0.876 99 D CB 1.824 42.631 40.800 0.011 0.000 1.161 99 D HN 0.230 nan 8.370 nan 0.000 0.478 100 P HA -0.141 nan 4.420 nan 0.000 0.221 100 P C 0.907 177.852 177.300 -0.592 0.000 1.145 100 P CA 1.064 63.596 63.100 -0.946 0.000 0.795 100 P CB 0.279 31.549 31.700 -0.716 0.000 0.775 101 E N -0.024 119.937 120.200 -0.399 0.000 2.112 101 E HA -0.137 4.214 4.350 0.001 0.000 0.190 101 E C 1.645 178.140 176.600 -0.174 0.000 0.979 101 E CA 1.234 57.512 56.400 -0.204 0.000 0.814 101 E CB -0.876 28.749 29.700 -0.125 0.000 0.762 101 E HN 0.179 nan 8.360 nan 0.000 0.460 102 N N -0.537 118.009 118.700 -0.257 0.000 2.094 102 N HA -0.178 4.563 4.740 0.001 0.000 0.191 102 N C 1.067 176.555 175.510 -0.036 0.000 1.023 102 N CA 1.534 54.498 53.050 -0.143 0.000 0.857 102 N CB -0.279 38.074 38.487 -0.224 0.000 1.013 102 N HN 0.172 nan 8.380 nan 0.000 0.426 103 F N 0.693 120.614 119.950 -0.048 0.000 2.449 103 F HA -0.040 4.487 4.527 0.000 0.000 0.299 103 F C 2.274 178.041 175.800 -0.055 0.000 1.092 103 F CA 0.587 58.550 58.000 -0.062 0.000 1.446 103 F CB -0.542 38.392 39.000 -0.111 0.000 1.084 103 F HN 0.081 nan 8.300 nan 0.000 0.567 104 R N 0.099 120.650 120.500 0.085 0.000 2.175 104 R HA 0.103 4.443 4.340 0.001 0.000 0.202 104 R C 1.937 178.236 176.300 -0.002 0.000 1.018 104 R CA 0.356 56.475 56.100 0.032 0.000 1.029 104 R CB -0.082 30.215 30.300 -0.006 0.000 0.959 104 R HN 0.261 nan 8.270 nan 0.000 0.480 105 L N 0.866 122.068 121.223 -0.034 0.000 1.976 105 L HA -0.175 4.166 4.340 0.001 0.000 0.209 105 L C 2.351 179.237 176.870 0.027 0.000 1.071 105 L CA 0.959 55.732 54.840 -0.111 0.000 0.746 105 L CB -0.555 41.414 42.059 -0.150 0.000 0.890 105 L HN 0.211 nan 8.230 nan 0.000 0.432 106 L N 0.296 121.560 121.223 0.069 0.000 2.187 106 L HA -0.103 4.238 4.340 0.001 0.000 0.213 106 L C 2.213 179.106 176.870 0.039 0.000 1.100 106 L CA 1.951 56.839 54.840 0.080 0.000 0.765 106 L CB -0.999 41.115 42.059 0.093 0.000 0.904 106 L HN 0.193 nan 8.230 nan 0.000 0.437 107 G N -0.981 107.842 108.800 0.039 0.000 2.484 107 G HA2 -0.213 3.747 3.960 0.001 0.000 0.218 107 G HA3 -0.213 3.747 3.960 0.001 0.000 0.218 107 G C 1.281 176.212 174.900 0.051 0.000 1.130 107 G CA 0.697 45.811 45.100 0.023 0.000 0.784 107 G HN 0.538 nan 8.290 nan 0.000 0.543 108 N N 0.560 119.302 118.700 0.070 0.000 2.336 108 N HA -0.050 4.690 4.740 0.001 0.000 0.177 108 N C 2.256 177.835 175.510 0.115 0.000 1.018 108 N CA 0.798 53.908 53.050 0.101 0.000 0.878 108 N CB -0.388 38.161 38.487 0.105 0.000 0.997 108 N HN 0.171 nan 8.380 nan 0.000 0.433 109 V N 2.309 122.299 119.914 0.127 0.000 2.287 109 V HA -0.147 3.973 4.120 0.001 0.000 0.248 109 V C 2.364 178.481 176.094 0.038 0.000 1.053 109 V CA 1.085 63.445 62.300 0.100 0.000 1.027 109 V CB -0.644 31.245 31.823 0.110 0.000 0.646 109 V HN 0.194 nan 8.190 nan 0.000 0.447 110 L N -0.085 121.142 121.223 0.007 0.000 2.651 110 L HA -0.107 4.233 4.340 0.001 0.000 0.236 110 L C 1.586 178.456 176.870 -0.000 0.000 1.173 110 L CA 0.806 55.620 54.840 -0.042 0.000 0.843 110 L CB 0.048 42.017 42.059 -0.150 0.000 0.964 110 L HN 0.267 nan 8.230 nan 0.000 0.454 111 V N -3.860 116.085 119.914 0.051 0.000 3.556 111 V HA -0.018 4.102 4.120 0.001 0.000 0.287 111 V C 1.585 177.719 176.094 0.067 0.000 1.422 111 V CA 0.186 62.548 62.300 0.102 0.000 1.038 111 V CB 0.472 32.421 31.823 0.210 0.000 0.850 111 V HN 0.355 nan 8.190 nan 0.000 0.437 112 C N -0.447 118.878 119.300 0.042 0.000 2.799 112 C HA 0.246 4.706 4.460 0.001 0.000 0.267 112 C C 2.237 177.223 174.990 -0.006 0.000 1.257 112 C CA 0.421 59.454 59.018 0.026 0.000 1.702 112 C CB -0.129 27.633 27.740 0.037 0.000 1.934 112 C HN 0.438 nan 8.230 nan 0.000 0.594 113 V N -0.122 119.784 119.914 -0.013 0.000 3.212 113 V HA 0.050 4.171 4.120 0.001 0.000 0.244 113 V C 2.128 178.190 176.094 -0.053 0.000 1.151 113 V CA 0.893 63.222 62.300 0.048 0.000 1.119 113 V CB -0.293 31.530 31.823 -0.000 0.000 0.838 113 V HN 0.422 nan 8.190 nan 0.000 0.470 114 L N 0.642 121.731 121.223 -0.223 0.000 2.083 114 L HA -0.134 4.206 4.340 0.001 0.000 0.209 114 L C 2.575 179.087 176.870 -0.596 0.000 1.083 114 L CA 1.888 56.493 54.840 -0.391 0.000 0.752 114 L CB -0.711 41.131 42.059 -0.362 0.000 0.899 114 L HN 0.416 nan 8.230 nan 0.000 0.433 115 A N -1.581 120.859 122.820 -0.632 0.000 2.119 115 A HA -0.188 4.133 4.320 0.001 0.000 0.216 115 A C 2.038 179.560 177.584 -0.104 0.000 1.152 115 A CA 0.811 52.545 52.037 -0.506 0.000 0.708 115 A CB -0.513 18.403 19.000 -0.140 0.000 0.805 115 A HN 0.394 nan 8.150 nan 0.000 0.460 116 H N -0.343 118.621 119.070 -0.177 0.000 2.317 116 H HA -0.050 4.506 4.556 0.000 0.000 0.304 116 H C 1.845 177.076 175.328 -0.163 0.000 1.067 116 H CA 1.944 57.927 56.048 -0.109 0.000 1.352 116 H CB -0.334 29.400 29.762 -0.048 0.000 1.398 116 H HN 0.571 nan 8.280 nan 0.000 0.510 117 H N -1.075 117.745 119.070 -0.416 0.000 2.389 117 H HA 0.007 4.563 4.556 0.000 0.000 0.299 117 H C 1.870 176.825 175.328 -0.623 0.000 1.081 117 H CA 1.628 57.285 56.048 -0.651 0.000 1.345 117 H CB -0.395 28.814 29.762 -0.921 0.000 1.393 117 H HN 0.338 nan 8.280 nan 0.000 0.520 118 F N -0.338 119.577 119.950 -0.059 0.000 2.664 118 F HA 0.159 4.686 4.527 0.001 0.000 0.296 118 F C 1.959 177.757 175.800 -0.004 0.000 1.125 118 F CA 0.166 58.134 58.000 -0.054 0.000 1.444 118 F CB 0.060 38.999 39.000 -0.102 0.000 1.114 118 F HN 0.342 nan 8.300 nan 0.000 0.576 119 G N 1.089 109.964 108.800 0.125 0.000 2.582 119 G HA2 -0.380 3.581 3.960 0.001 0.000 0.288 119 G HA3 -0.380 3.581 3.960 0.001 0.000 0.288 119 G C 1.087 176.096 174.900 0.182 0.000 1.247 119 G CA 0.333 45.509 45.100 0.126 0.000 0.972 119 G HN 0.194 nan 8.290 nan 0.000 0.557 120 K N 0.750 121.235 120.400 0.142 0.000 2.362 120 K HA -0.117 4.203 4.320 0.001 0.000 0.202 120 K C 2.378 179.075 176.600 0.161 0.000 1.045 120 K CA 1.610 57.979 56.287 0.137 0.000 0.936 120 K CB -0.262 32.292 32.500 0.091 0.000 0.747 120 K HN 0.640 nan 8.250 nan 0.000 0.467 121 E N -0.169 120.145 120.200 0.191 0.000 2.070 121 E HA -0.178 4.172 4.350 0.001 0.000 0.197 121 E C 0.044 176.782 176.600 0.230 0.000 1.004 121 E CA 0.663 57.169 56.400 0.175 0.000 0.805 121 E CB -0.060 29.755 29.700 0.191 0.000 0.744 121 E HN 0.053 nan 8.360 nan 0.000 0.451 122 F N 2.123 122.118 119.950 0.076 0.000 2.531 122 F HA -0.036 4.492 4.527 0.001 0.000 0.340 122 F C 0.779 176.604 175.800 0.042 0.000 1.247 122 F CA 0.454 58.485 58.000 0.052 0.000 1.027 122 F CB -0.392 38.661 39.000 0.088 0.000 1.241 122 F HN -0.204 nan 8.300 nan 0.000 0.622 123 T N 5.434 119.982 114.554 -0.010 0.000 2.868 123 T HA 0.236 4.586 4.350 0.001 0.000 0.292 123 T C -1.425 173.209 174.700 -0.111 0.000 1.028 123 T CA -1.681 60.399 62.100 -0.034 0.000 1.059 123 T CB 1.521 70.374 68.868 -0.025 0.000 0.991 123 T HN 0.250 nan 8.240 nan 0.000 0.531 124 P HA 0.030 nan 4.420 nan 0.000 0.215 124 P C -1.507 175.738 177.300 -0.091 0.000 1.157 124 P CA 1.173 64.235 63.100 -0.064 0.000 0.868 124 P CB -1.119 30.568 31.700 -0.022 0.000 0.788 125 P HA -0.047 nan 4.420 nan 0.000 0.236 125 P C 1.228 178.477 177.300 -0.086 0.000 1.172 125 P CA 0.798 63.860 63.100 -0.063 0.000 0.759 125 P CB -0.243 31.432 31.700 -0.042 0.000 0.843 126 V N -0.783 119.034 119.914 -0.160 0.000 3.523 126 V HA -0.036 4.084 4.120 0.001 0.000 0.255 126 V C 2.378 178.274 176.094 -0.329 0.000 1.226 126 V CA 0.985 63.161 62.300 -0.206 0.000 1.092 126 V CB -0.008 31.663 31.823 -0.254 0.000 0.817 126 V HN 0.102 nan 8.190 nan 0.000 0.458 127 Q N 0.639 120.160 119.800 -0.465 0.000 2.096 127 Q HA -0.015 4.325 4.340 0.001 0.000 0.197 127 Q C 2.115 178.093 176.000 -0.037 0.000 0.964 127 Q CA 1.918 57.495 55.803 -0.378 0.000 0.838 127 Q CB -0.402 28.177 28.738 -0.265 0.000 0.906 127 Q HN 0.493 nan 8.270 nan 0.000 0.444 128 A N 1.336 124.128 122.820 -0.046 0.000 1.927 128 A HA -0.158 4.162 4.320 0.001 0.000 0.220 128 A C 2.209 179.806 177.584 0.022 0.000 1.185 128 A CA 1.938 53.973 52.037 -0.003 0.000 0.639 128 A CB -1.091 17.894 19.000 -0.026 0.000 0.820 128 A HN 0.644 nan 8.150 nan 0.000 0.451 129 A N -3.633 119.202 122.820 0.025 0.000 2.370 129 A HA 0.460 4.780 4.320 0.001 0.000 0.238 129 A C 1.280 178.886 177.584 0.036 0.000 1.289 129 A CA 0.304 52.348 52.037 0.012 0.000 0.885 129 A CB -0.340 18.648 19.000 -0.020 0.000 0.961 129 A HN 0.586 nan 8.150 nan 0.000 0.499 130 Y N -1.882 118.426 120.300 0.014 0.000 2.585 130 Y HA 0.049 4.599 4.550 0.000 0.000 0.272 130 Y C 2.365 178.325 175.900 0.100 0.000 1.119 130 Y CA 0.292 58.445 58.100 0.089 0.000 1.255 130 Y CB 0.442 39.005 38.460 0.172 0.000 1.284 130 Y HN 0.217 nan 8.280 nan 0.000 0.499 131 Q N 0.937 120.880 119.800 0.238 0.000 2.135 131 Q HA -0.214 4.126 4.340 0.001 0.000 0.204 131 Q C 1.682 177.751 176.000 0.115 0.000 0.981 131 Q CA 1.545 57.447 55.803 0.165 0.000 0.856 131 Q CB -0.119 28.684 28.738 0.110 0.000 0.902 131 Q HN 0.421 nan 8.270 nan 0.000 0.425 132 K N -0.290 120.157 120.400 0.079 0.000 2.209 132 K HA -0.072 4.248 4.320 0.001 0.000 0.204 132 K C 1.938 178.552 176.600 0.022 0.000 1.048 132 K CA 0.847 57.157 56.287 0.039 0.000 0.940 132 K CB 0.187 32.694 32.500 0.012 0.000 0.729 132 K HN 0.008 nan 8.250 nan 0.000 0.451 133 V N 0.103 120.031 119.914 0.024 0.000 3.235 133 V HA -0.107 4.013 4.120 0.001 0.000 0.259 133 V C 1.823 177.970 176.094 0.089 0.000 1.133 133 V CA 0.951 63.240 62.300 -0.017 0.000 1.128 133 V CB 0.126 31.870 31.823 -0.132 0.000 0.757 133 V HN 0.109 nan 8.190 nan 0.000 0.469 134 V N -1.174 118.837 119.914 0.161 0.000 2.672 134 V HA 0.320 4.441 4.120 0.001 0.000 0.242 134 V C 2.323 178.468 176.094 0.085 0.000 1.059 134 V CA 1.022 63.433 62.300 0.184 0.000 1.081 134 V CB -0.806 31.133 31.823 0.194 0.000 0.752 134 V HN 0.320 nan 8.190 nan 0.000 0.472 135 A N 0.854 123.715 122.820 0.069 0.000 2.239 135 A HA 0.390 4.711 4.320 0.001 0.000 0.209 135 A C 1.896 179.491 177.584 0.018 0.000 1.171 135 A CA 1.239 53.301 52.037 0.041 0.000 0.768 135 A CB -0.804 18.222 19.000 0.044 0.000 0.790 135 A HN 0.685 nan 8.150 nan 0.000 0.478 136 G N -2.395 106.407 108.800 0.003 0.000 2.945 136 G HA2 0.244 4.204 3.960 0.001 0.000 0.225 136 G HA3 0.244 4.204 3.960 0.001 0.000 0.225 136 G C 0.933 175.777 174.900 -0.093 0.000 1.046 136 G CA 0.742 45.824 45.100 -0.031 0.000 0.842 136 G HN 0.186 nan 8.290 nan 0.000 0.543 137 V N 1.096 120.941 119.914 -0.115 0.000 3.235 137 V HA 0.218 4.338 4.120 0.001 0.000 0.259 137 V C 2.784 178.666 176.094 -0.354 0.000 1.133 137 V CA 1.630 63.739 62.300 -0.319 0.000 1.128 137 V CB 0.453 32.125 31.823 -0.252 0.000 0.757 137 V HN 0.385 nan 8.190 nan 0.000 0.469 138 A N 0.346 123.082 122.820 -0.141 0.000 1.874 138 A HA -0.133 4.187 4.320 0.001 0.000 0.214 138 A C 2.026 179.591 177.584 -0.032 0.000 1.189 138 A CA 1.531 53.536 52.037 -0.053 0.000 0.615 138 A CB -0.520 18.502 19.000 0.038 0.000 0.830 138 A HN 0.584 nan 8.150 nan 0.000 0.443 139 N N 0.957 119.642 118.700 -0.026 0.000 2.018 139 N HA -0.233 4.507 4.740 0.001 0.000 0.196 139 N C 1.995 177.529 175.510 0.039 0.000 1.043 139 N CA 1.854 54.921 53.050 0.028 0.000 0.856 139 N CB -0.726 37.773 38.487 0.020 0.000 1.042 139 N HN 0.453 nan 8.380 nan 0.000 0.423 140 A N 1.146 123.926 122.820 -0.067 0.000 1.958 140 A HA -0.128 4.192 4.320 0.001 0.000 0.221 140 A C 2.279 179.853 177.584 -0.017 0.000 1.178 140 A CA 1.328 53.329 52.037 -0.060 0.000 0.642 140 A CB -0.771 18.172 19.000 -0.095 0.000 0.816 140 A HN 0.242 nan 8.150 nan 0.000 0.453 141 L N -1.737 119.383 121.223 -0.172 0.000 2.599 141 L HA 0.143 4.483 4.340 0.001 0.000 0.230 141 L C 2.234 179.126 176.870 0.037 0.000 1.141 141 L CA 0.832 55.497 54.840 -0.290 0.000 0.877 141 L CB 0.098 41.657 42.059 -0.832 0.000 1.009 141 L HN 0.405 nan 8.230 nan 0.000 0.447 142 A N -2.978 119.944 122.820 0.171 0.000 2.358 142 A HA 0.037 4.358 4.320 0.001 0.000 0.223 142 A C 1.900 179.585 177.584 0.169 0.000 1.218 142 A CA -0.180 51.918 52.037 0.103 0.000 0.942 142 A CB -0.432 18.534 19.000 -0.056 0.000 1.005 142 A HN 0.310 nan 8.150 nan 0.000 0.514 143 H N 0.622 119.763 119.070 0.117 0.000 2.456 143 H HA 0.019 4.575 4.556 0.000 0.000 0.296 143 H C 0.447 175.878 175.328 0.172 0.000 1.079 143 H CA 0.994 57.108 56.048 0.109 0.000 1.322 143 H CB 0.343 30.144 29.762 0.065 0.000 1.388 143 H HN 0.155 nan 8.280 nan 0.000 0.538 144 K N 0.788 121.380 120.400 0.321 0.000 2.745 144 K HA 0.038 4.358 4.320 0.001 0.000 0.223 144 K C -0.912 175.736 176.600 0.079 0.000 1.057 144 K CA -0.012 56.385 56.287 0.184 0.000 1.217 144 K CB -0.480 32.092 32.500 0.120 0.000 0.993 144 K HN 0.329 nan 8.250 nan 0.000 0.478 145 Y N 1.167 121.411 120.300 -0.092 0.000 2.335 145 Y HA 0.097 4.647 4.550 0.001 0.000 0.339 145 Y C 0.947 176.744 175.900 -0.172 0.000 0.987 145 Y CA -1.185 56.796 58.100 -0.198 0.000 1.140 145 Y CB 0.715 39.117 38.460 -0.097 0.000 1.173 145 Y HN 0.240 nan 8.280 nan 0.000 0.486 146 H N 0.000 119.145 119.070 0.126 0.000 2.539 146 H HA 0.000 4.556 4.556 0.001 0.000 0.296 146 H CA 0.000 56.093 56.048 0.075 0.000 1.023 146 H CB 0.000 29.788 29.762 0.043 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496