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 2w6v_1_B 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 0.000 176.130 176.094 0.060 0.000 1.182 1 V CA 0.000 62.325 62.300 0.042 0.000 1.235 1 V CB 0.000 31.846 31.823 0.038 0.000 1.184 2 H N 1.303 120.358 119.070 -0.025 0.000 3.144 2 H HA 0.247 4.803 4.556 0.001 0.000 0.336 2 H C -0.482 174.824 175.328 -0.037 0.000 1.065 2 H CA 0.880 56.909 56.048 -0.032 0.000 1.338 2 H CB 0.217 29.963 29.762 -0.027 0.000 1.251 2 H HN 0.225 nan 8.280 nan 0.000 0.602 3 L N 2.982 123.926 121.223 -0.465 0.000 2.325 3 L HA 0.262 4.602 4.340 0.001 0.000 0.279 3 L C 0.631 177.271 176.870 -0.384 0.000 1.054 3 L CA -0.330 54.307 54.840 -0.338 0.000 0.804 3 L CB 1.541 43.427 42.059 -0.288 0.000 1.200 3 L HN 0.870 nan 8.230 nan 0.000 0.436 4 T N -0.320 114.141 114.554 -0.155 0.000 2.828 4 T HA 0.258 4.608 4.350 0.001 0.000 0.290 4 T C -1.928 172.713 174.700 -0.099 0.000 1.019 4 T CA -1.427 60.628 62.100 -0.075 0.000 1.031 4 T CB 0.741 69.595 68.868 -0.024 0.000 1.001 4 T HN 0.405 nan 8.240 nan 0.000 0.531 5 P HA -0.140 nan 4.420 nan 0.000 0.216 5 P C 1.731 178.998 177.300 -0.055 0.000 1.150 5 P CA 1.046 64.113 63.100 -0.055 0.000 0.837 5 P CB 0.010 31.695 31.700 -0.026 0.000 0.786 6 E N 0.640 120.814 120.200 -0.043 0.000 2.106 6 E HA -0.200 4.151 4.350 0.001 0.000 0.192 6 E C 1.680 178.250 176.600 -0.051 0.000 0.984 6 E CA 1.271 57.648 56.400 -0.038 0.000 0.806 6 E CB -0.989 28.695 29.700 -0.027 0.000 0.750 6 E HN 0.349 nan 8.360 nan 0.000 0.458 7 E N 1.401 121.560 120.200 -0.067 0.000 2.051 7 E HA -0.138 4.213 4.350 0.001 0.000 0.192 7 E C 2.182 178.713 176.600 -0.115 0.000 0.991 7 E CA 1.257 57.605 56.400 -0.087 0.000 0.799 7 E CB -0.050 29.590 29.700 -0.100 0.000 0.748 7 E HN 0.255 nan 8.360 nan 0.000 0.449 8 K N 0.518 120.840 120.400 -0.131 0.000 2.044 8 K HA -0.151 4.170 4.320 0.001 0.000 0.210 8 K C 2.413 178.954 176.600 -0.097 0.000 1.049 8 K CA 1.551 57.755 56.287 -0.139 0.000 0.927 8 K CB -0.168 32.248 32.500 -0.139 0.000 0.713 8 K HN -0.064 nan 8.250 nan 0.000 0.443 9 S N 0.627 116.288 115.700 -0.066 0.000 2.368 9 S HA -0.168 4.302 4.470 0.001 0.000 0.225 9 S C 2.123 176.712 174.600 -0.018 0.000 1.030 9 S CA 1.279 59.457 58.200 -0.037 0.000 0.999 9 S CB -0.276 62.908 63.200 -0.027 0.000 0.844 9 S HN 0.467 nan 8.310 nan 0.000 0.459 10 A N 1.020 123.827 122.820 -0.022 0.000 1.902 10 A HA -0.049 4.272 4.320 0.001 0.000 0.217 10 A C 2.338 179.954 177.584 0.055 0.000 1.181 10 A CA 1.502 53.545 52.037 0.010 0.000 0.623 10 A CB -0.907 18.093 19.000 -0.000 0.000 0.818 10 A HN 0.342 nan 8.150 nan 0.000 0.443 11 V N -0.262 119.631 119.914 -0.035 0.000 2.295 11 V HA -0.236 3.884 4.120 0.001 0.000 0.246 11 V C 2.762 178.898 176.094 0.070 0.000 1.049 11 V CA 2.518 64.747 62.300 -0.119 0.000 1.024 11 V CB -1.227 30.340 31.823 -0.427 0.000 0.648 11 V HN 0.615 nan 8.190 nan 0.000 0.447 12 T N 0.263 114.832 114.554 0.024 0.000 2.708 12 T HA -0.143 4.208 4.350 0.001 0.000 0.266 12 T C 2.063 176.850 174.700 0.145 0.000 1.037 12 T CA 1.609 63.757 62.100 0.081 0.000 1.146 12 T CB -0.428 68.447 68.868 0.011 0.000 0.865 12 T HN 0.570 nan 8.240 nan 0.000 0.435 13 A N 1.206 124.084 122.820 0.096 0.000 1.858 13 A HA -0.020 4.300 4.320 0.001 0.000 0.216 13 A C 2.260 179.896 177.584 0.088 0.000 1.190 13 A CA 1.345 53.428 52.037 0.077 0.000 0.617 13 A CB -0.940 18.083 19.000 0.039 0.000 0.827 13 A HN 0.391 nan 8.150 nan 0.000 0.443 14 L N -1.221 120.066 121.223 0.107 0.000 2.042 14 L HA -0.156 4.185 4.340 0.001 0.000 0.210 14 L C 2.337 179.295 176.870 0.147 0.000 1.076 14 L CA 1.889 56.730 54.840 0.001 0.000 0.749 14 L CB -0.496 41.581 42.059 0.029 0.000 0.893 14 L HN 0.700 nan 8.230 nan 0.000 0.432 15 W N 0.088 121.493 121.300 0.175 0.000 2.425 15 W HA -0.110 4.550 4.660 0.001 0.000 0.277 15 W C 1.903 178.521 176.519 0.165 0.000 1.231 15 W CA 1.109 58.591 57.345 0.229 0.000 1.248 15 W CB -0.281 29.320 29.460 0.234 0.000 1.117 15 W HN 0.382 nan 8.180 nan 0.000 0.568 16 G N 0.675 109.596 108.800 0.201 0.000 2.498 16 G HA2 -0.265 3.696 3.960 0.001 0.000 0.219 16 G HA3 -0.265 3.696 3.960 0.001 0.000 0.219 16 G C 1.419 176.351 174.900 0.053 0.000 1.119 16 G CA 0.561 45.724 45.100 0.106 0.000 0.766 16 G HN 0.270 nan 8.290 nan 0.000 0.552 17 K N -0.250 120.199 120.400 0.081 0.000 2.374 17 K HA 0.235 4.556 4.320 0.001 0.000 0.196 17 K C 0.021 176.701 176.600 0.132 0.000 1.023 17 K CA -0.283 56.100 56.287 0.160 0.000 1.103 17 K CB 1.098 33.790 32.500 0.319 0.000 0.848 17 K HN 0.109 nan 8.250 nan 0.000 0.528 18 V N 2.902 122.763 119.914 -0.089 0.000 2.498 18 V HA 0.022 4.142 4.120 0.001 0.000 0.279 18 V C 0.162 176.049 176.094 -0.346 0.000 1.048 18 V CA -0.810 61.283 62.300 -0.345 0.000 0.967 18 V CB 1.031 32.308 31.823 -0.910 0.000 0.988 18 V HN 0.251 nan 8.190 nan 0.000 0.473 19 N N 4.784 123.293 118.700 -0.319 0.000 2.415 19 N HA 0.094 4.834 4.740 0.001 0.000 0.250 19 N C 0.784 176.154 175.510 -0.234 0.000 1.127 19 N CA 0.051 52.968 53.050 -0.223 0.000 0.945 19 N CB 1.548 39.927 38.487 -0.179 0.000 1.196 19 N HN 0.400 nan 8.380 nan 0.000 0.499 20 V N 3.294 123.106 119.914 -0.170 0.000 2.295 20 V HA -0.218 3.903 4.120 0.001 0.000 0.246 20 V C 1.573 177.644 176.094 -0.039 0.000 1.049 20 V CA 1.576 63.830 62.300 -0.077 0.000 1.024 20 V CB -0.401 31.471 31.823 0.082 0.000 0.648 20 V HN 0.547 nan 8.190 nan 0.000 0.447 21 D N -0.059 120.320 120.400 -0.035 0.000 2.104 21 D HA -0.167 4.474 4.640 0.001 0.000 0.194 21 D C 2.287 178.550 176.300 -0.062 0.000 0.994 21 D CA 1.484 55.466 54.000 -0.031 0.000 0.830 21 D CB -0.160 40.624 40.800 -0.027 0.000 0.959 21 D HN 0.571 nan 8.370 nan 0.000 0.452 22 E N 0.029 120.171 120.200 -0.097 0.000 2.028 22 E HA -0.118 4.233 4.350 0.001 0.000 0.191 22 E C 2.208 178.721 176.600 -0.145 0.000 0.988 22 E CA 0.579 56.907 56.400 -0.119 0.000 0.799 22 E CB -0.169 29.444 29.700 -0.145 0.000 0.755 22 E HN 0.053 nan 8.360 nan 0.000 0.447 23 V N 1.112 120.909 119.914 -0.195 0.000 2.407 23 V HA -0.179 3.942 4.120 0.001 0.000 0.248 23 V C 2.106 178.133 176.094 -0.113 0.000 1.055 23 V CA 2.368 64.548 62.300 -0.199 0.000 1.049 23 V CB -0.704 30.955 31.823 -0.274 0.000 0.662 23 V HN 0.405 nan 8.190 nan 0.000 0.455 24 G N -0.483 108.276 108.800 -0.068 0.000 2.459 24 G HA2 -0.197 3.764 3.960 0.001 0.000 0.217 24 G HA3 -0.197 3.764 3.960 0.001 0.000 0.217 24 G C 1.595 176.461 174.900 -0.056 0.000 1.183 24 G CA 0.881 45.958 45.100 -0.039 0.000 0.776 24 G HN 0.680 nan 8.290 nan 0.000 0.552 25 G N 0.406 109.170 108.800 -0.060 0.000 2.402 25 G HA2 -0.124 3.836 3.960 0.001 0.000 0.216 25 G HA3 -0.124 3.836 3.960 0.001 0.000 0.216 25 G C 1.642 176.499 174.900 -0.070 0.000 1.162 25 G CA 1.361 46.427 45.100 -0.057 0.000 0.777 25 G HN 0.499 nan 8.290 nan 0.000 0.539 26 E N 0.984 121.131 120.200 -0.088 0.000 2.047 26 E HA 0.068 4.419 4.350 0.001 0.000 0.191 26 E C 2.704 179.245 176.600 -0.098 0.000 0.987 26 E CA 1.445 57.783 56.400 -0.103 0.000 0.799 26 E CB -0.576 29.048 29.700 -0.126 0.000 0.752 26 E HN 0.253 nan 8.360 nan 0.000 0.449 27 A N 0.479 123.243 122.820 -0.093 0.000 1.883 27 A HA -0.155 4.166 4.320 0.001 0.000 0.217 27 A C 2.248 179.795 177.584 -0.061 0.000 1.186 27 A CA 1.640 53.629 52.037 -0.080 0.000 0.624 27 A CB -0.908 18.041 19.000 -0.085 0.000 0.822 27 A HN 0.382 nan 8.150 nan 0.000 0.444 28 L N -0.089 121.098 121.223 -0.060 0.000 2.027 28 L HA 0.005 4.346 4.340 0.001 0.000 0.206 28 L C 2.510 179.338 176.870 -0.070 0.000 1.074 28 L CA 2.228 57.035 54.840 -0.056 0.000 0.745 28 L CB -1.014 41.010 42.059 -0.059 0.000 0.898 28 L HN 0.331 nan 8.230 nan 0.000 0.433 29 G N -0.902 107.855 108.800 -0.072 0.000 2.446 29 G HA2 -0.292 3.668 3.960 0.001 0.000 0.217 29 G HA3 -0.292 3.668 3.960 0.001 0.000 0.217 29 G C 1.767 176.620 174.900 -0.078 0.000 1.168 29 G CA 0.881 45.938 45.100 -0.071 0.000 0.771 29 G HN 0.366 nan 8.290 nan 0.000 0.551 30 R N -0.678 119.770 120.500 -0.086 0.000 2.096 30 R HA -0.007 4.333 4.340 0.001 0.000 0.235 30 R C 2.497 178.741 176.300 -0.094 0.000 1.127 30 R CA 1.040 57.079 56.100 -0.102 0.000 0.968 30 R CB -0.520 29.715 30.300 -0.108 0.000 0.861 30 R HN 0.364 nan 8.270 nan 0.000 0.440 31 L N 0.844 122.045 121.223 -0.035 0.000 2.013 31 L HA -0.197 4.144 4.340 0.001 0.000 0.212 31 L C 1.833 178.685 176.870 -0.031 0.000 1.073 31 L CA 1.757 56.618 54.840 0.035 0.000 0.753 31 L CB -0.375 41.716 42.059 0.053 0.000 0.890 31 L HN 0.075 nan 8.230 nan 0.000 0.432 32 L N -1.735 119.461 121.223 -0.046 0.000 2.217 32 L HA -0.103 4.238 4.340 0.001 0.000 0.211 32 L C 2.241 179.061 176.870 -0.084 0.000 1.107 32 L CA 0.973 55.786 54.840 -0.044 0.000 0.783 32 L CB -0.677 41.366 42.059 -0.027 0.000 0.919 32 L HN 0.095 nan 8.230 nan 0.000 0.442 33 V N -2.001 117.846 119.914 -0.111 0.000 2.379 33 V HA -0.122 3.999 4.120 0.001 0.000 0.243 33 V C 2.213 178.183 176.094 -0.208 0.000 1.035 33 V CA 1.104 63.328 62.300 -0.127 0.000 1.035 33 V CB -0.071 31.684 31.823 -0.113 0.000 0.673 33 V HN 0.164 nan 8.190 nan 0.000 0.457 34 V N -1.362 118.356 119.914 -0.327 0.000 2.453 34 V HA -0.100 4.021 4.120 0.001 0.000 0.247 34 V C 0.778 176.368 176.094 -0.839 0.000 1.048 34 V CA 1.309 63.263 62.300 -0.577 0.000 1.049 34 V CB -0.548 30.824 31.823 -0.752 0.000 0.672 34 V HN 0.616 nan 8.190 nan 0.000 0.457 35 Y N 0.107 120.143 120.300 -0.440 0.000 2.747 35 Y HA 0.398 4.949 4.550 0.001 0.000 0.362 35 Y C -1.856 173.463 175.900 -0.969 0.000 1.026 35 Y CA -3.023 54.419 58.100 -1.097 0.000 1.135 35 Y CB 0.335 38.111 38.460 -1.141 0.000 1.175 35 Y HN 0.178 nan 8.280 nan 0.000 0.643 36 P HA -0.144 nan 4.420 nan 0.000 0.230 36 P C 1.103 178.434 177.300 0.052 0.000 1.158 36 P CA 1.105 64.157 63.100 -0.080 0.000 0.769 36 P CB -0.132 31.589 31.700 0.036 0.000 0.807 37 W N 0.794 122.148 121.300 0.090 0.000 2.525 37 W HA -0.073 4.587 4.660 0.001 0.000 0.259 37 W C 1.497 178.049 176.519 0.055 0.000 1.253 37 W CA 1.366 58.737 57.345 0.045 0.000 1.262 37 W CB -2.367 27.111 29.460 0.030 0.000 1.122 37 W HN -0.066 nan 8.180 nan 0.000 0.607 38 T N -1.558 112.926 114.554 -0.117 0.000 3.007 38 T HA -0.156 4.194 4.350 0.001 0.000 0.270 38 T C 1.496 176.359 174.700 0.272 0.000 1.107 38 T CA 1.365 63.531 62.100 0.111 0.000 1.118 38 T CB -0.544 68.363 68.868 0.065 0.000 0.889 38 T HN 0.467 nan 8.240 nan 0.000 0.506 39 Q N 1.244 121.151 119.800 0.178 0.000 2.297 39 Q HA -0.142 4.198 4.340 0.001 0.000 0.208 39 Q C 2.513 178.528 176.000 0.025 0.000 0.981 39 Q CA 1.284 57.216 55.803 0.216 0.000 0.876 39 Q CB -0.441 28.370 28.738 0.122 0.000 0.921 39 Q HN 0.779 nan 8.270 nan 0.000 0.446 40 R N 0.212 120.625 120.500 -0.144 0.000 2.174 40 R HA -0.197 4.144 4.340 0.001 0.000 0.253 40 R C 1.139 177.069 176.300 -0.616 0.000 1.165 40 R CA 1.820 57.685 56.100 -0.392 0.000 0.984 40 R CB -0.632 29.358 30.300 -0.517 0.000 0.873 40 R HN 0.202 nan 8.270 nan 0.000 0.456 41 F N -0.320 119.301 119.950 -0.548 0.000 2.780 41 F HA 0.185 4.712 4.527 0.001 0.000 0.299 41 F C 0.620 175.755 175.800 -1.108 0.000 1.146 41 F CA 0.252 57.684 58.000 -0.947 0.000 1.428 41 F CB 0.259 38.397 39.000 -1.437 0.000 1.115 41 F HN -0.082 nan 8.300 nan 0.000 0.583 42 F N -0.918 118.890 119.950 -0.237 0.000 2.791 42 F HA 0.252 4.779 4.527 0.001 0.000 0.316 42 F C 1.484 177.136 175.800 -0.246 0.000 1.134 42 F CA -0.843 56.824 58.000 -0.555 0.000 1.222 42 F CB -0.511 38.050 39.000 -0.730 0.000 1.034 42 F HN -0.146 nan 8.300 nan 0.000 0.516 43 E N 0.388 120.567 120.200 -0.036 0.000 2.171 43 E HA -0.199 4.151 4.350 0.001 0.000 0.197 43 E C 2.120 178.781 176.600 0.102 0.000 0.997 43 E CA 1.737 58.154 56.400 0.028 0.000 0.810 43 E CB -0.166 29.526 29.700 -0.013 0.000 0.738 43 E HN 0.435 nan 8.360 nan 0.000 0.467 44 S N -0.243 115.544 115.700 0.145 0.000 2.607 44 S HA -0.014 4.456 4.470 0.001 0.000 0.224 44 S C 1.410 176.249 174.600 0.398 0.000 0.969 44 S CA 0.019 58.361 58.200 0.236 0.000 0.927 44 S CB -0.229 63.108 63.200 0.229 0.000 0.772 44 S HN 0.023 nan 8.310 nan 0.000 0.533 45 F N 2.552 122.563 119.950 0.102 0.000 2.789 45 F HA 0.409 4.937 4.527 0.001 0.000 0.300 45 F C 1.944 177.775 175.800 0.051 0.000 1.132 45 F CA -0.438 57.612 58.000 0.083 0.000 1.404 45 F CB -0.485 38.577 39.000 0.102 0.000 1.114 45 F HN 0.489 nan 8.300 nan 0.000 0.584 46 G N 0.056 108.988 108.800 0.221 0.000 2.503 46 G HA2 -0.265 3.696 3.960 0.001 0.000 0.235 46 G HA3 -0.265 3.696 3.960 0.001 0.000 0.235 46 G C -0.614 174.350 174.900 0.106 0.000 1.179 46 G CA -0.247 44.927 45.100 0.123 0.000 0.944 46 G HN 0.173 nan 8.290 nan 0.000 0.580 47 D N 1.509 121.953 120.400 0.074 0.000 2.358 47 D HA 0.435 5.076 4.640 0.001 0.000 0.258 47 D C 1.095 177.432 176.300 0.060 0.000 1.223 47 D CA 0.172 54.205 54.000 0.055 0.000 0.886 47 D CB 0.062 40.883 40.800 0.034 0.000 1.120 47 D HN 0.477 nan 8.370 nan 0.000 0.482 48 L N 3.118 124.376 121.223 0.058 0.000 3.288 48 L HA 0.087 4.427 4.340 0.001 0.000 0.293 48 L C 1.824 178.713 176.870 0.032 0.000 1.294 48 L CA -0.230 54.639 54.840 0.049 0.000 1.006 48 L CB 0.223 42.323 42.059 0.067 0.000 1.407 48 L HN 0.327 nan 8.230 nan 0.000 0.592 49 S N -1.193 114.522 115.700 0.026 0.000 2.423 49 S HA -0.042 4.429 4.470 0.001 0.000 0.231 49 S C 1.018 175.624 174.600 0.011 0.000 1.014 49 S CA 0.970 59.182 58.200 0.019 0.000 0.965 49 S CB -0.378 62.832 63.200 0.017 0.000 0.785 49 S HN 0.521 nan 8.310 nan 0.000 0.495 50 T N -3.538 111.020 114.554 0.006 0.000 2.864 50 T HA 0.579 4.929 4.350 0.001 0.000 0.299 50 T C -2.808 171.886 174.700 -0.011 0.000 1.166 50 T CA -1.733 60.365 62.100 -0.003 0.000 1.007 50 T CB 1.474 70.339 68.868 -0.005 0.000 1.219 50 T HN -0.234 nan 8.240 nan 0.000 0.506 51 P HA -0.079 nan 4.420 nan 0.000 0.215 51 P C 0.910 178.190 177.300 -0.033 0.000 1.157 51 P CA 1.174 64.254 63.100 -0.034 0.000 0.874 51 P CB -0.012 31.663 31.700 -0.042 0.000 0.790 52 D N -1.061 119.323 120.400 -0.027 0.000 2.144 52 D HA -0.107 4.533 4.640 0.001 0.000 0.199 52 D C 1.995 178.284 176.300 -0.019 0.000 0.984 52 D CA 1.480 55.465 54.000 -0.025 0.000 0.834 52 D CB -0.778 40.009 40.800 -0.021 0.000 0.955 52 D HN 0.059 nan 8.370 nan 0.000 0.465 53 A N 0.456 123.270 122.820 -0.011 0.000 1.902 53 A HA -0.129 4.191 4.320 0.001 0.000 0.217 53 A C 2.515 180.099 177.584 0.000 0.000 1.181 53 A CA 1.207 53.242 52.037 -0.002 0.000 0.623 53 A CB -0.743 18.261 19.000 0.007 0.000 0.818 53 A HN 0.138 nan 8.150 nan 0.000 0.443 54 V N 0.036 119.948 119.914 -0.003 0.000 2.295 54 V HA -0.301 3.820 4.120 0.001 0.000 0.246 54 V C 2.686 178.769 176.094 -0.018 0.000 1.049 54 V CA 2.108 64.406 62.300 -0.004 0.000 1.024 54 V CB -0.700 31.113 31.823 -0.016 0.000 0.648 54 V HN 0.499 nan 8.190 nan 0.000 0.447 55 M N 0.541 120.122 119.600 -0.032 0.000 2.159 55 M HA -0.031 4.449 4.480 0.001 0.000 0.263 55 M C 2.179 178.458 176.300 -0.036 0.000 1.063 55 M CA 1.930 57.204 55.300 -0.043 0.000 1.110 55 M CB -1.751 30.817 32.600 -0.053 0.000 1.374 55 M HN 0.437 nan 8.290 nan 0.000 0.411 56 G N -0.020 108.764 108.800 -0.027 0.000 2.813 56 G HA2 -0.099 3.861 3.960 0.001 0.000 0.209 56 G HA3 -0.099 3.861 3.960 0.001 0.000 0.209 56 G C 0.702 175.589 174.900 -0.022 0.000 1.150 56 G CA -0.197 44.888 45.100 -0.025 0.000 0.785 56 G HN 0.398 nan 8.290 nan 0.000 0.535 57 N N 1.409 120.100 118.700 -0.015 0.000 2.431 57 N HA 0.091 4.832 4.740 0.001 0.000 0.265 57 N C -1.220 174.268 175.510 -0.038 0.000 1.184 57 N CA -1.503 51.540 53.050 -0.011 0.000 0.943 57 N CB 2.093 40.593 38.487 0.022 0.000 1.080 57 N HN -0.009 nan 8.380 nan 0.000 0.477 58 P HA -0.076 nan 4.420 nan 0.000 0.223 58 P C 0.567 177.789 177.300 -0.131 0.000 1.151 58 P CA 1.170 64.225 63.100 -0.074 0.000 0.787 58 P CB 0.532 32.193 31.700 -0.065 0.000 0.788 59 K N -0.326 119.949 120.400 -0.209 0.000 2.116 59 K HA -0.011 4.310 4.320 0.001 0.000 0.203 59 K C 2.136 178.469 176.600 -0.445 0.000 1.052 59 K CA 0.773 56.763 56.287 -0.494 0.000 0.952 59 K CB -0.628 31.381 32.500 -0.817 0.000 0.729 59 K HN -0.065 nan 8.250 nan 0.000 0.446 60 V N 2.170 122.033 119.914 -0.086 0.000 2.255 60 V HA -0.317 3.804 4.120 0.001 0.000 0.247 60 V C 2.055 178.159 176.094 0.016 0.000 1.051 60 V CA 1.833 64.181 62.300 0.080 0.000 1.018 60 V CB -0.422 31.430 31.823 0.049 0.000 0.641 60 V HN 0.296 nan 8.190 nan 0.000 0.445 61 K N 0.179 120.561 120.400 -0.029 0.000 2.044 61 K HA -0.210 4.111 4.320 0.001 0.000 0.210 61 K C 2.316 178.904 176.600 -0.020 0.000 1.049 61 K CA 1.691 57.959 56.287 -0.032 0.000 0.927 61 K CB -0.536 31.939 32.500 -0.042 0.000 0.713 61 K HN 0.488 nan 8.250 nan 0.000 0.443 62 A N 0.908 123.706 122.820 -0.037 0.000 1.908 62 A HA -0.242 4.079 4.320 0.001 0.000 0.218 62 A C 1.990 179.609 177.584 0.058 0.000 1.181 62 A CA 1.947 53.975 52.037 -0.014 0.000 0.627 62 A CB -0.791 18.173 19.000 -0.060 0.000 0.818 62 A HN 0.377 nan 8.150 nan 0.000 0.445 63 H N -0.366 118.702 119.070 -0.002 0.000 2.353 63 H HA -0.006 4.551 4.556 0.001 0.000 0.300 63 H C 2.206 177.583 175.328 0.082 0.000 1.090 63 H CA 1.638 57.754 56.048 0.113 0.000 1.327 63 H CB -0.614 29.327 29.762 0.299 0.000 1.383 63 H HN 0.351 nan 8.280 nan 0.000 0.508 64 G N 0.500 109.292 108.800 -0.014 0.000 2.440 64 G HA2 -0.293 3.667 3.960 0.001 0.000 0.218 64 G HA3 -0.293 3.667 3.960 0.001 0.000 0.218 64 G C 1.641 176.513 174.900 -0.046 0.000 1.154 64 G CA 0.929 45.992 45.100 -0.063 0.000 0.767 64 G HN 0.400 nan 8.290 nan 0.000 0.552 65 K N 0.267 120.656 120.400 -0.018 0.000 2.032 65 K HA -0.116 4.205 4.320 0.001 0.000 0.209 65 K C 2.444 179.059 176.600 0.025 0.000 1.048 65 K CA 1.461 57.754 56.287 0.009 0.000 0.927 65 K CB -0.168 32.338 32.500 0.011 0.000 0.712 65 K HN 0.298 nan 8.250 nan 0.000 0.441 66 K N 1.062 121.464 120.400 0.002 0.000 2.002 66 K HA -0.139 4.182 4.320 0.001 0.000 0.209 66 K C 2.049 178.658 176.600 0.014 0.000 1.048 66 K CA 1.373 57.673 56.287 0.021 0.000 0.930 66 K CB -0.014 32.514 32.500 0.047 0.000 0.714 66 K HN -0.068 nan 8.250 nan 0.000 0.438 67 V N 1.414 121.272 119.914 -0.094 0.000 2.261 67 V HA -0.239 3.882 4.120 0.001 0.000 0.246 67 V C 2.311 178.459 176.094 0.091 0.000 1.047 67 V CA 1.506 63.786 62.300 -0.033 0.000 1.015 67 V CB -0.397 31.340 31.823 -0.142 0.000 0.642 67 V HN 0.339 nan 8.190 nan 0.000 0.446 68 L N 0.940 122.215 121.223 0.087 0.000 2.217 68 L HA 0.083 4.424 4.340 0.001 0.000 0.211 68 L C 2.287 179.348 176.870 0.320 0.000 1.107 68 L CA 1.894 56.860 54.840 0.209 0.000 0.783 68 L CB -1.099 41.062 42.059 0.171 0.000 0.919 68 L HN 0.288 nan 8.230 nan 0.000 0.442 69 G N -1.021 107.908 108.800 0.214 0.000 2.421 69 G HA2 -0.281 3.680 3.960 0.001 0.000 0.216 69 G HA3 -0.281 3.680 3.960 0.001 0.000 0.216 69 G C 1.628 176.657 174.900 0.216 0.000 1.171 69 G CA 0.763 45.988 45.100 0.207 0.000 0.775 69 G HN 0.545 nan 8.290 nan 0.000 0.543 70 A N 0.389 123.335 122.820 0.210 0.000 1.877 70 A HA 0.058 4.378 4.320 0.001 0.000 0.216 70 A C 2.177 179.955 177.584 0.322 0.000 1.186 70 A CA 1.606 53.781 52.037 0.231 0.000 0.620 70 A CB -0.623 18.530 19.000 0.256 0.000 0.822 70 A HN 0.406 nan 8.150 nan 0.000 0.443 71 F N 0.935 120.995 119.950 0.183 0.000 2.065 71 F HA -0.234 4.293 4.527 0.001 0.000 0.298 71 F C 2.749 178.565 175.800 0.026 0.000 1.112 71 F CA 2.115 60.185 58.000 0.116 0.000 1.212 71 F CB -0.533 38.480 39.000 0.021 0.000 0.975 71 F HN 0.237 nan 8.300 nan 0.000 0.476 72 S N -0.028 115.820 115.700 0.247 0.000 2.365 72 S HA -0.245 4.226 4.470 0.001 0.000 0.225 72 S C 1.814 176.397 174.600 -0.029 0.000 1.039 72 S CA 1.955 60.233 58.200 0.130 0.000 1.033 72 S CB -0.661 62.873 63.200 0.557 0.000 0.887 72 S HN 0.523 nan 8.310 nan 0.000 0.447 73 D N 0.552 120.981 120.400 0.048 0.000 2.144 73 D HA -0.012 4.629 4.640 0.001 0.000 0.199 73 D C 2.075 178.349 176.300 -0.043 0.000 0.984 73 D CA 1.196 55.204 54.000 0.013 0.000 0.834 73 D CB -1.047 39.772 40.800 0.030 0.000 0.955 73 D HN 0.543 nan 8.370 nan 0.000 0.465 74 G N 0.642 109.385 108.800 -0.095 0.000 2.470 74 G HA2 -0.188 3.773 3.960 0.001 0.000 0.220 74 G HA3 -0.188 3.773 3.960 0.001 0.000 0.220 74 G C 1.610 176.398 174.900 -0.187 0.000 1.121 74 G CA 0.147 45.168 45.100 -0.131 0.000 0.766 74 G HN 0.285 nan 8.290 nan 0.000 0.553 75 L N 0.414 121.429 121.223 -0.347 0.000 2.465 75 L HA 0.074 4.415 4.340 0.001 0.000 0.224 75 L C 2.949 179.645 176.870 -0.291 0.000 1.145 75 L CA 0.509 55.100 54.840 -0.415 0.000 0.834 75 L CB -0.118 41.580 42.059 -0.602 0.000 0.944 75 L HN 0.296 nan 8.230 nan 0.000 0.451 76 A N -1.405 121.249 122.820 -0.276 0.000 2.238 76 A HA -0.043 4.278 4.320 0.001 0.000 0.208 76 A C 0.612 177.805 177.584 -0.651 0.000 1.177 76 A CA 0.498 52.282 52.037 -0.422 0.000 0.804 76 A CB -0.535 18.182 19.000 -0.472 0.000 0.823 76 A HN 0.507 nan 8.150 nan 0.000 0.482 77 H N -1.299 117.673 119.070 -0.162 0.000 2.790 77 H HA 0.352 4.908 4.556 0.001 0.000 0.232 77 H C 0.827 176.075 175.328 -0.132 0.000 1.313 77 H CA -0.340 55.621 56.048 -0.145 0.000 1.011 77 H CB 0.222 29.879 29.762 -0.175 0.000 2.105 77 H HN 0.234 nan 8.280 nan 0.000 0.580 78 L N -0.120 121.048 121.223 -0.090 0.000 2.265 78 L HA -0.125 4.216 4.340 0.001 0.000 0.215 78 L C 0.953 177.785 176.870 -0.062 0.000 1.117 78 L CA 1.170 55.947 54.840 -0.105 0.000 0.782 78 L CB 0.130 42.089 42.059 -0.165 0.000 0.914 78 L HN 0.399 nan 8.230 nan 0.000 0.441 79 D N -0.714 119.664 120.400 -0.036 0.000 2.328 79 D HA -0.007 4.633 4.640 0.001 0.000 0.221 79 D C 0.367 176.670 176.300 0.005 0.000 1.072 79 D CA 0.470 54.467 54.000 -0.005 0.000 0.850 79 D CB 0.074 40.874 40.800 0.001 0.000 0.922 79 D HN 0.163 nan 8.370 nan 0.000 0.516 80 N N 0.210 118.914 118.700 0.007 0.000 2.605 80 N HA 0.077 4.818 4.740 0.001 0.000 0.265 80 N C 0.701 176.198 175.510 -0.022 0.000 1.625 80 N CA -0.017 53.027 53.050 -0.010 0.000 0.862 80 N CB -0.100 38.379 38.487 -0.013 0.000 1.415 80 N HN -0.126 nan 8.380 nan 0.000 0.513 81 L N 0.143 121.369 121.223 0.005 0.000 2.056 81 L HA -0.061 4.280 4.340 0.001 0.000 0.207 81 L C 2.024 178.959 176.870 0.107 0.000 1.078 81 L CA 1.076 55.965 54.840 0.081 0.000 0.749 81 L CB -0.126 41.983 42.059 0.084 0.000 0.901 81 L HN 0.311 nan 8.230 nan 0.000 0.433 82 K N -0.022 120.384 120.400 0.009 0.000 2.026 82 K HA -0.118 4.202 4.320 0.001 0.000 0.208 82 K C 2.145 178.756 176.600 0.018 0.000 1.048 82 K CA 1.352 57.631 56.287 -0.012 0.000 0.929 82 K CB -0.499 31.874 32.500 -0.211 0.000 0.713 82 K HN 0.381 nan 8.250 nan 0.000 0.439 83 G N 1.097 109.877 108.800 -0.033 0.000 2.418 83 G HA2 -0.301 3.659 3.960 0.001 0.000 0.217 83 G HA3 -0.301 3.659 3.960 0.001 0.000 0.217 83 G C 1.662 176.486 174.900 -0.126 0.000 1.158 83 G CA 1.680 46.746 45.100 -0.058 0.000 0.771 83 G HN 0.462 nan 8.290 nan 0.000 0.545 84 T N -1.810 112.614 114.554 -0.217 0.000 2.821 84 T HA 0.017 4.367 4.350 0.001 0.000 0.267 84 T C 1.872 176.254 174.700 -0.531 0.000 1.046 84 T CA 0.869 62.697 62.100 -0.453 0.000 1.139 84 T CB -0.343 68.146 68.868 -0.632 0.000 0.871 84 T HN 0.111 nan 8.240 nan 0.000 0.454 85 F N 1.125 121.024 119.950 -0.085 0.000 2.727 85 F HA 0.665 5.192 4.527 0.001 0.000 0.302 85 F C 2.435 178.225 175.800 -0.016 0.000 1.097 85 F CA -0.726 57.234 58.000 -0.066 0.000 1.330 85 F CB -0.490 38.448 39.000 -0.104 0.000 1.084 85 F HN 0.236 nan 8.300 nan 0.000 0.578 86 A N 0.109 123.000 122.820 0.118 0.000 1.873 86 A HA -0.234 4.087 4.320 0.001 0.000 0.218 86 A C 2.311 179.959 177.584 0.107 0.000 1.193 86 A CA 2.712 54.823 52.037 0.124 0.000 0.629 86 A CB -1.210 17.840 19.000 0.083 0.000 0.826 86 A HN 0.311 nan 8.150 nan 0.000 0.447 87 T N 0.239 114.834 114.554 0.068 0.000 2.821 87 T HA -0.008 4.342 4.350 0.001 0.000 0.267 87 T C 1.802 176.568 174.700 0.109 0.000 1.046 87 T CA 1.234 63.372 62.100 0.063 0.000 1.139 87 T CB -0.340 68.544 68.868 0.027 0.000 0.871 87 T HN 0.341 nan 8.240 nan 0.000 0.454 88 L N 0.949 122.266 121.223 0.156 0.000 2.079 88 L HA -0.129 4.211 4.340 0.001 0.000 0.210 88 L C 2.866 179.919 176.870 0.305 0.000 1.081 88 L CA 1.047 56.045 54.840 0.264 0.000 0.752 88 L CB -0.545 41.696 42.059 0.304 0.000 0.896 88 L HN 0.306 nan 8.230 nan 0.000 0.433 89 S N -0.137 115.689 115.700 0.210 0.000 2.345 89 S HA -0.210 4.261 4.470 0.001 0.000 0.220 89 S C 1.792 176.474 174.600 0.137 0.000 1.031 89 S CA 1.511 59.850 58.200 0.233 0.000 0.996 89 S CB -0.098 63.251 63.200 0.248 0.000 0.882 89 S HN 0.441 nan 8.310 nan 0.000 0.445 90 E N 0.442 120.694 120.200 0.087 0.000 2.070 90 E HA -0.211 4.139 4.350 0.001 0.000 0.197 90 E C 2.113 178.697 176.600 -0.027 0.000 1.004 90 E CA 1.564 57.974 56.400 0.015 0.000 0.805 90 E CB -0.375 29.345 29.700 0.034 0.000 0.744 90 E HN 0.442 nan 8.360 nan 0.000 0.451 91 L N 0.567 121.808 121.223 0.031 0.000 2.017 91 L HA -0.189 4.152 4.340 0.001 0.000 0.208 91 L C 2.048 178.857 176.870 -0.101 0.000 1.073 91 L CA 2.010 56.833 54.840 -0.030 0.000 0.745 91 L CB -0.392 41.665 42.059 -0.003 0.000 0.894 91 L HN 0.089 nan 8.230 nan 0.000 0.432 92 H N -2.028 117.031 119.070 -0.019 0.000 2.421 92 H HA -0.173 4.383 4.556 0.001 0.000 0.298 92 H C 2.364 177.600 175.328 -0.154 0.000 1.087 92 H CA 1.743 57.817 56.048 0.044 0.000 1.330 92 H CB -0.548 29.438 29.762 0.372 0.000 1.388 92 H HN 0.574 nan 8.280 nan 0.000 0.526 93 C N 0.273 119.304 119.300 -0.448 0.000 2.543 93 C HA -0.077 4.384 4.460 0.001 0.000 0.281 93 C C 2.251 176.992 174.990 -0.414 0.000 1.276 93 C CA 0.966 59.472 59.018 -0.853 0.000 1.700 93 C CB -0.426 26.479 27.740 -1.392 0.000 2.093 93 C HN 0.523 nan 8.230 nan 0.000 0.488 94 D N 0.256 120.475 120.400 -0.302 0.000 2.162 94 D HA -0.025 4.616 4.640 0.001 0.000 0.203 94 D C 2.195 178.325 176.300 -0.284 0.000 0.967 94 D CA 1.083 54.978 54.000 -0.175 0.000 0.840 94 D CB -0.206 40.568 40.800 -0.043 0.000 0.972 94 D HN 0.502 nan 8.370 nan 0.000 0.482 95 K N -0.203 119.970 120.400 -0.378 0.000 2.306 95 K HA 0.248 4.569 4.320 0.001 0.000 0.200 95 K C 2.154 178.422 176.600 -0.554 0.000 1.083 95 K CA 0.102 56.166 56.287 -0.372 0.000 0.959 95 K CB 0.188 32.585 32.500 -0.172 0.000 0.994 95 K HN 0.148 nan 8.250 nan 0.000 0.492 96 L N 0.502 121.439 121.223 -0.478 0.000 2.416 96 L HA 0.109 4.450 4.340 0.001 0.000 0.216 96 L C -0.234 176.547 176.870 -0.149 0.000 1.098 96 L CA 0.143 54.809 54.840 -0.290 0.000 0.840 96 L CB -0.518 41.370 42.059 -0.286 0.000 0.981 96 L HN 0.306 nan 8.230 nan 0.000 0.462 97 H N -0.804 118.301 119.070 0.058 0.000 2.756 97 H HA -0.102 4.455 4.556 0.001 0.000 0.315 97 H C -0.343 175.143 175.328 0.263 0.000 1.210 97 H CA 0.128 56.255 56.048 0.131 0.000 1.150 97 H CB -2.160 27.664 29.762 0.103 0.000 1.463 97 H HN 0.078 nan 8.280 nan 0.000 0.427 98 V N 1.660 121.715 119.914 0.234 0.000 2.368 98 V HA 0.032 4.152 4.120 0.001 0.000 0.266 98 V C 0.977 177.136 176.094 0.107 0.000 1.045 98 V CA -0.561 61.765 62.300 0.043 0.000 0.899 98 V CB 1.646 33.321 31.823 -0.245 0.000 1.006 98 V HN 0.308 nan 8.190 nan 0.000 0.470 99 D N 7.921 128.387 120.400 0.111 0.000 2.472 99 D HA 0.062 4.703 4.640 0.001 0.000 0.248 99 D C -1.528 174.540 176.300 -0.387 0.000 1.174 99 D CA -1.623 52.359 54.000 -0.031 0.000 0.883 99 D CB 1.759 42.590 40.800 0.052 0.000 1.149 99 D HN 0.235 nan 8.370 nan 0.000 0.488 100 P HA -0.132 nan 4.420 nan 0.000 0.223 100 P C 0.936 177.976 177.300 -0.433 0.000 1.144 100 P CA 0.704 63.394 63.100 -0.683 0.000 0.783 100 P CB 0.283 31.710 31.700 -0.454 0.000 0.771 101 E N 0.374 120.414 120.200 -0.267 0.000 2.160 101 E HA -0.212 4.138 4.350 0.001 0.000 0.195 101 E C 1.764 178.258 176.600 -0.177 0.000 0.991 101 E CA 1.373 57.684 56.400 -0.148 0.000 0.810 101 E CB -1.046 28.616 29.700 -0.062 0.000 0.742 101 E HN 0.159 nan 8.360 nan 0.000 0.466 102 N N -0.286 118.244 118.700 -0.284 0.000 2.137 102 N HA -0.177 4.563 4.740 0.001 0.000 0.190 102 N C 1.529 176.916 175.510 -0.205 0.000 1.017 102 N CA 1.421 54.317 53.050 -0.256 0.000 0.859 102 N CB -0.389 37.911 38.487 -0.312 0.000 1.002 102 N HN 0.257 nan 8.380 nan 0.000 0.428 103 F N 1.431 121.334 119.950 -0.079 0.000 2.171 103 F HA -0.035 4.493 4.527 0.001 0.000 0.300 103 F C 2.446 178.194 175.800 -0.085 0.000 1.090 103 F CA 0.718 58.657 58.000 -0.101 0.000 1.293 103 F CB -0.690 38.225 39.000 -0.142 0.000 1.013 103 F HN -0.044 nan 8.300 nan 0.000 0.486 104 R N 0.107 120.643 120.500 0.060 0.000 2.090 104 R HA -0.019 4.321 4.340 0.001 0.000 0.228 104 R C 2.230 178.509 176.300 -0.036 0.000 1.110 104 R CA 0.887 56.998 56.100 0.018 0.000 0.973 104 R CB -0.580 29.719 30.300 -0.002 0.000 0.869 104 R HN 0.289 nan 8.270 nan 0.000 0.440 105 L N 0.373 121.525 121.223 -0.117 0.000 2.017 105 L HA -0.187 4.154 4.340 0.001 0.000 0.208 105 L C 2.335 179.156 176.870 -0.082 0.000 1.073 105 L CA 0.829 55.518 54.840 -0.253 0.000 0.745 105 L CB -0.460 41.324 42.059 -0.460 0.000 0.894 105 L HN 0.190 nan 8.230 nan 0.000 0.432 106 L N 0.359 121.567 121.223 -0.025 0.000 2.083 106 L HA -0.088 4.253 4.340 0.001 0.000 0.209 106 L C 2.333 179.199 176.870 -0.006 0.000 1.083 106 L CA 2.047 56.893 54.840 0.010 0.000 0.752 106 L CB -1.030 41.050 42.059 0.035 0.000 0.899 106 L HN 0.143 nan 8.230 nan 0.000 0.433 107 G N -0.851 107.955 108.800 0.010 0.000 2.418 107 G HA2 -0.303 3.658 3.960 0.001 0.000 0.217 107 G HA3 -0.303 3.658 3.960 0.001 0.000 0.217 107 G C 1.430 176.360 174.900 0.049 0.000 1.158 107 G CA 0.813 45.927 45.100 0.024 0.000 0.771 107 G HN 0.449 nan 8.290 nan 0.000 0.545 108 N N 0.449 119.182 118.700 0.055 0.000 2.084 108 N HA -0.103 4.638 4.740 0.001 0.000 0.190 108 N C 2.331 177.895 175.510 0.090 0.000 1.030 108 N CA 1.187 54.291 53.050 0.090 0.000 0.849 108 N CB -0.702 37.853 38.487 0.114 0.000 1.012 108 N HN 0.187 nan 8.380 nan 0.000 0.423 109 V N 1.353 121.322 119.914 0.091 0.000 2.343 109 V HA -0.163 3.957 4.120 0.001 0.000 0.247 109 V C 2.352 178.437 176.094 -0.014 0.000 1.051 109 V CA 0.964 63.296 62.300 0.054 0.000 1.036 109 V CB -0.542 31.320 31.823 0.066 0.000 0.654 109 V HN 0.189 nan 8.190 nan 0.000 0.451 110 L N 0.067 121.271 121.223 -0.032 0.000 2.012 110 L HA -0.144 4.197 4.340 0.001 0.000 0.210 110 L C 2.391 179.220 176.870 -0.070 0.000 1.073 110 L CA 1.941 56.740 54.840 -0.070 0.000 0.748 110 L CB -0.623 41.360 42.059 -0.127 0.000 0.891 110 L HN 0.140 nan 8.230 nan 0.000 0.431 111 V N -1.134 118.775 119.914 -0.007 0.000 2.287 111 V HA -0.379 3.741 4.120 0.001 0.000 0.248 111 V C 2.663 178.671 176.094 -0.143 0.000 1.053 111 V CA 1.939 64.232 62.300 -0.011 0.000 1.027 111 V CB -0.915 31.018 31.823 0.184 0.000 0.646 111 V HN 0.647 nan 8.190 nan 0.000 0.447 112 C N -0.627 118.646 119.300 -0.046 0.000 2.413 112 C HA -0.136 4.325 4.460 0.001 0.000 0.276 112 C C 2.758 177.690 174.990 -0.097 0.000 1.248 112 C CA 0.984 59.974 59.018 -0.047 0.000 1.742 112 C CB -0.970 26.767 27.740 -0.006 0.000 2.017 112 C HN 0.451 nan 8.230 nan 0.000 0.481 113 V N 0.818 120.660 119.914 -0.119 0.000 2.295 113 V HA -0.218 3.902 4.120 0.001 0.000 0.246 113 V C 2.363 178.366 176.094 -0.152 0.000 1.049 113 V CA 1.862 64.090 62.300 -0.120 0.000 1.024 113 V CB -0.622 31.123 31.823 -0.130 0.000 0.648 113 V HN 0.555 nan 8.190 nan 0.000 0.447 114 L N 0.005 121.056 121.223 -0.288 0.000 2.042 114 L HA -0.184 4.156 4.340 0.001 0.000 0.210 114 L C 2.707 179.285 176.870 -0.486 0.000 1.076 114 L CA 1.623 56.243 54.840 -0.366 0.000 0.749 114 L CB -0.779 40.877 42.059 -0.671 0.000 0.893 114 L HN 0.380 nan 8.230 nan 0.000 0.432 115 A N -1.158 121.239 122.820 -0.704 0.000 1.898 115 A HA -0.256 4.065 4.320 0.001 0.000 0.216 115 A C 2.289 179.840 177.584 -0.056 0.000 1.181 115 A CA 1.481 53.319 52.037 -0.333 0.000 0.620 115 A CB -0.827 18.114 19.000 -0.099 0.000 0.819 115 A HN 0.470 nan 8.150 nan 0.000 0.442 116 H N -1.271 117.724 119.070 -0.125 0.000 2.326 116 H HA -0.193 4.364 4.556 0.001 0.000 0.301 116 H C 2.092 177.355 175.328 -0.108 0.000 1.081 116 H CA 2.256 58.253 56.048 -0.086 0.000 1.334 116 H CB -0.289 29.423 29.762 -0.084 0.000 1.385 116 H HN 0.721 nan 8.280 nan 0.000 0.504 117 H N -0.581 118.407 119.070 -0.135 0.000 2.326 117 H HA -0.094 4.462 4.556 0.001 0.000 0.301 117 H C 1.528 176.594 175.328 -0.436 0.000 1.081 117 H CA 2.140 57.981 56.048 -0.346 0.000 1.334 117 H CB -0.271 29.149 29.762 -0.569 0.000 1.385 117 H HN 0.199 nan 8.280 nan 0.000 0.504 118 F N -0.092 119.798 119.950 -0.100 0.000 2.746 118 F HA 0.234 4.762 4.527 0.001 0.000 0.297 118 F C 2.035 177.805 175.800 -0.050 0.000 1.113 118 F CA 0.625 58.577 58.000 -0.079 0.000 1.367 118 F CB -0.115 38.924 39.000 0.065 0.000 1.111 118 F HN 0.473 nan 8.300 nan 0.000 0.590 119 G N 1.844 110.689 108.800 0.074 0.000 2.634 119 G HA2 -0.462 3.499 3.960 0.001 0.000 0.309 119 G HA3 -0.462 3.499 3.960 0.001 0.000 0.309 119 G C 1.448 176.429 174.900 0.135 0.000 1.265 119 G CA 0.808 45.934 45.100 0.044 0.000 0.998 119 G HN 0.440 nan 8.290 nan 0.000 0.551 120 K N 0.997 121.447 120.400 0.084 0.000 2.280 120 K HA -0.027 4.294 4.320 0.001 0.000 0.202 120 K C 2.095 178.754 176.600 0.098 0.000 1.047 120 K CA 2.006 58.342 56.287 0.082 0.000 0.942 120 K CB -0.132 32.394 32.500 0.043 0.000 0.739 120 K HN 0.638 nan 8.250 nan 0.000 0.457 121 E N 0.503 120.780 120.200 0.128 0.000 2.204 121 E HA -0.158 4.193 4.350 0.001 0.000 0.195 121 E C -0.175 176.501 176.600 0.126 0.000 0.990 121 E CA 0.406 56.872 56.400 0.110 0.000 0.821 121 E CB -0.035 29.739 29.700 0.123 0.000 0.750 121 E HN 0.363 nan 8.360 nan 0.000 0.477 122 F N 2.622 122.598 119.950 0.043 0.000 2.626 122 F HA 0.088 4.615 4.527 0.001 0.000 0.353 122 F C 0.148 175.969 175.800 0.035 0.000 1.230 122 F CA -0.260 57.758 58.000 0.030 0.000 1.298 122 F CB -0.457 38.589 39.000 0.076 0.000 1.670 122 F HN -0.178 nan 8.300 nan 0.000 0.633 123 T N 1.606 116.066 114.554 -0.156 0.000 2.813 123 T HA 0.205 4.556 4.350 0.001 0.000 0.297 123 T C -1.533 173.041 174.700 -0.210 0.000 1.036 123 T CA -1.434 60.595 62.100 -0.119 0.000 1.044 123 T CB 1.059 69.881 68.868 -0.077 0.000 0.993 123 T HN 0.153 nan 8.240 nan 0.000 0.535 124 P HA -0.056 nan 4.420 nan 0.000 0.216 124 P C -1.468 175.760 177.300 -0.120 0.000 1.157 124 P CA 1.422 64.463 63.100 -0.097 0.000 0.880 124 P CB -1.153 30.524 31.700 -0.039 0.000 0.791 125 P HA -0.086 nan 4.420 nan 0.000 0.217 125 P C 1.608 178.843 177.300 -0.108 0.000 1.151 125 P CA 0.968 64.019 63.100 -0.081 0.000 0.828 125 P CB -0.454 31.213 31.700 -0.055 0.000 0.788 126 V N 0.223 120.036 119.914 -0.168 0.000 2.343 126 V HA -0.289 3.831 4.120 0.001 0.000 0.247 126 V C 2.740 178.656 176.094 -0.295 0.000 1.051 126 V CA 2.021 64.210 62.300 -0.185 0.000 1.036 126 V CB -1.277 30.414 31.823 -0.219 0.000 0.654 126 V HN 0.203 nan 8.190 nan 0.000 0.451 127 Q N -0.001 119.412 119.800 -0.645 0.000 2.096 127 Q HA -0.249 4.091 4.340 0.001 0.000 0.204 127 Q C 2.269 178.245 176.000 -0.039 0.000 0.982 127 Q CA 2.164 57.673 55.803 -0.489 0.000 0.850 127 Q CB -0.308 28.216 28.738 -0.357 0.000 0.901 127 Q HN 0.623 nan 8.270 nan 0.000 0.422 128 A N 0.926 123.715 122.820 -0.052 0.000 1.908 128 A HA -0.190 4.130 4.320 0.001 0.000 0.218 128 A C 2.319 179.917 177.584 0.022 0.000 1.181 128 A CA 1.968 54.007 52.037 0.002 0.000 0.627 128 A CB -1.119 17.871 19.000 -0.016 0.000 0.818 128 A HN 0.602 nan 8.150 nan 0.000 0.445 129 A N -1.468 121.356 122.820 0.005 0.000 1.865 129 A HA -0.143 4.177 4.320 0.001 0.000 0.217 129 A C 2.116 179.692 177.584 -0.012 0.000 1.191 129 A CA 1.685 53.705 52.037 -0.028 0.000 0.623 129 A CB -0.930 18.034 19.000 -0.060 0.000 0.826 129 A HN 0.600 nan 8.150 nan 0.000 0.444 130 Y N 0.204 120.537 120.300 0.054 0.000 2.274 130 Y HA -0.207 4.343 4.550 0.001 0.000 0.290 130 Y C 2.850 178.835 175.900 0.141 0.000 1.145 130 Y CA 1.720 59.915 58.100 0.158 0.000 1.203 130 Y CB -0.010 38.654 38.460 0.341 0.000 0.984 130 Y HN 0.352 nan 8.280 nan 0.000 0.533 131 Q N 0.300 120.246 119.800 0.243 0.000 2.167 131 Q HA -0.169 4.172 4.340 0.001 0.000 0.202 131 Q C 1.915 177.971 176.000 0.094 0.000 0.970 131 Q CA 1.206 57.107 55.803 0.164 0.000 0.855 131 Q CB -0.174 28.640 28.738 0.127 0.000 0.911 131 Q HN 0.543 nan 8.270 nan 0.000 0.438 132 K N 0.002 120.432 120.400 0.051 0.000 2.057 132 K HA -0.060 4.261 4.320 0.001 0.000 0.206 132 K C 2.222 178.817 176.600 -0.009 0.000 1.050 132 K CA 0.999 57.290 56.287 0.007 0.000 0.935 132 K CB -0.013 32.469 32.500 -0.029 0.000 0.715 132 K HN -0.038 nan 8.250 nan 0.000 0.439 133 V N 1.579 121.477 119.914 -0.027 0.000 2.295 133 V HA -0.238 3.883 4.120 0.001 0.000 0.246 133 V C 2.422 178.545 176.094 0.047 0.000 1.049 133 V CA 1.998 64.263 62.300 -0.058 0.000 1.024 133 V CB -0.514 31.208 31.823 -0.169 0.000 0.648 133 V HN 0.261 nan 8.190 nan 0.000 0.447 134 V N -0.658 119.347 119.914 0.152 0.000 2.427 134 V HA -0.126 3.995 4.120 0.001 0.000 0.248 134 V C 2.492 178.635 176.094 0.081 0.000 1.051 134 V CA 1.825 64.230 62.300 0.176 0.000 1.048 134 V CB -1.394 30.541 31.823 0.185 0.000 0.666 134 V HN 0.382 nan 8.190 nan 0.000 0.456 135 A N 1.624 124.480 122.820 0.061 0.000 1.873 135 A HA -0.052 4.269 4.320 0.001 0.000 0.218 135 A C 2.476 180.061 177.584 0.002 0.000 1.193 135 A CA 2.574 54.630 52.037 0.032 0.000 0.629 135 A CB -1.733 17.287 19.000 0.032 0.000 0.826 135 A HN 0.772 nan 8.150 nan 0.000 0.447 136 G N -0.655 108.138 108.800 -0.013 0.000 2.491 136 G HA2 -0.182 3.779 3.960 0.001 0.000 0.218 136 G HA3 -0.182 3.779 3.960 0.001 0.000 0.218 136 G C 1.541 176.396 174.900 -0.074 0.000 1.180 136 G CA 1.504 46.581 45.100 -0.038 0.000 0.774 136 G HN 0.375 nan 8.290 nan 0.000 0.562 137 V N 1.592 121.440 119.914 -0.110 0.000 2.295 137 V HA -0.139 3.982 4.120 0.001 0.000 0.246 137 V C 3.341 179.239 176.094 -0.327 0.000 1.049 137 V CA 2.108 64.241 62.300 -0.277 0.000 1.024 137 V CB -0.996 30.679 31.823 -0.246 0.000 0.648 137 V HN 0.506 nan 8.190 nan 0.000 0.447 138 A N 0.525 123.249 122.820 -0.159 0.000 1.877 138 A HA -0.307 4.014 4.320 0.001 0.000 0.216 138 A C 2.086 179.629 177.584 -0.068 0.000 1.186 138 A CA 2.397 54.378 52.037 -0.092 0.000 0.620 138 A CB -0.930 18.097 19.000 0.045 0.000 0.822 138 A HN 0.614 nan 8.150 nan 0.000 0.443 139 N N 0.221 118.898 118.700 -0.038 0.000 2.061 139 N HA -0.135 4.606 4.740 0.001 0.000 0.193 139 N C 1.729 177.243 175.510 0.007 0.000 1.030 139 N CA 2.245 55.294 53.050 -0.002 0.000 0.856 139 N CB -0.387 38.100 38.487 -0.001 0.000 1.023 139 N HN 0.381 nan 8.380 nan 0.000 0.424 140 A N 0.335 123.123 122.820 -0.053 0.000 1.877 140 A HA -0.055 4.266 4.320 0.001 0.000 0.216 140 A C 2.330 179.923 177.584 0.015 0.000 1.186 140 A CA 1.171 53.209 52.037 0.001 0.000 0.620 140 A CB -0.867 18.157 19.000 0.040 0.000 0.822 140 A HN 0.378 nan 8.150 nan 0.000 0.443 141 L N -1.024 120.062 121.223 -0.229 0.000 2.201 141 L HA -0.099 4.242 4.340 0.001 0.000 0.212 141 L C 2.721 179.595 176.870 0.007 0.000 1.105 141 L CA 0.807 55.440 54.840 -0.345 0.000 0.775 141 L CB -0.231 41.137 42.059 -1.152 0.000 0.913 141 L HN 0.437 nan 8.230 nan 0.000 0.440 142 A N -1.674 121.178 122.820 0.053 0.000 2.218 142 A HA -0.137 4.183 4.320 0.001 0.000 0.209 142 A C 1.911 179.642 177.584 0.245 0.000 1.168 142 A CA 0.418 52.484 52.037 0.049 0.000 0.804 142 A CB -0.563 18.399 19.000 -0.063 0.000 0.834 142 A HN 0.422 nan 8.150 nan 0.000 0.482 143 H N 0.493 119.661 119.070 0.162 0.000 2.387 143 H HA 0.018 4.575 4.556 0.001 0.000 0.299 143 H C 1.127 176.574 175.328 0.200 0.000 1.090 143 H CA 1.702 57.837 56.048 0.145 0.000 1.332 143 H CB 0.242 30.061 29.762 0.095 0.000 1.386 143 H HN 0.127 nan 8.280 nan 0.000 0.516 144 K N 0.360 120.858 120.400 0.163 0.000 2.458 144 K HA 0.023 4.344 4.320 0.001 0.000 0.194 144 K C -0.547 176.181 176.600 0.213 0.000 1.024 144 K CA -0.132 56.214 56.287 0.097 0.000 1.108 144 K CB -0.508 32.061 32.500 0.115 0.000 0.846 144 K HN 0.394 nan 8.250 nan 0.000 0.518 145 Y N 1.256 121.608 120.300 0.086 0.000 2.397 145 Y HA -0.008 4.542 4.550 0.001 0.000 0.335 145 Y C 1.179 177.143 175.900 0.107 0.000 1.213 145 Y CA 0.099 58.249 58.100 0.082 0.000 1.391 145 Y CB 0.510 39.007 38.460 0.061 0.000 1.293 145 Y HN 0.295 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.138 119.070 0.113 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.089 56.048 0.068 0.000 1.023 146 H CB 0.000 29.774 29.762 0.020 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496