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 1v3y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVYPIRLYGD PVLRRKARPV EDFSGIKRLA EDMLETMFEA KGVGLAAPQI DATA SEQUENCE GLSQRLFVAV EXXXXXXXXX XXXLRELVRR VYVVANPVIT YREGLVEGTE DATA SEQUENCE GXLSLPGLYS EEVPRAERIR VEYQDEEGRG RVLELEGYMA RVFQHEIDHL DATA SEQUENCE DGILFFERLP KPKREAFLEA NRAELVRFQK EA 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 0.000 176.222 176.300 -0.130 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.089 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 V N -1.783 118.072 119.914 -0.098 0.000 2.904 2 V HA 0.618 4.738 4.120 -0.001 0.000 0.305 2 V C -0.669 175.332 176.094 -0.154 0.000 1.067 2 V CA -0.338 61.937 62.300 -0.041 0.000 1.044 2 V CB 0.937 32.773 31.823 0.020 0.000 1.050 2 V HN 0.242 nan 8.190 nan 0.000 0.475 3 Y N 1.656 121.957 120.300 0.002 0.000 2.420 3 Y HA 0.633 5.183 4.550 -0.001 0.000 0.334 3 Y C -2.075 173.821 175.900 -0.006 0.000 1.094 3 Y CA -2.217 55.881 58.100 -0.004 0.000 1.126 3 Y CB 1.596 40.048 38.460 -0.013 0.000 1.217 3 Y HN 0.539 nan 8.280 nan 0.000 0.462 4 P HA 0.107 nan 4.420 nan 0.000 0.268 4 P C -0.690 176.655 177.300 0.075 0.000 1.205 4 P CA 0.228 63.380 63.100 0.088 0.000 0.771 4 P CB 0.499 32.240 31.700 0.068 0.000 0.858 5 I N 3.700 124.291 120.570 0.035 0.000 2.395 5 I HA 0.176 4.345 4.170 -0.001 0.000 0.289 5 I C 1.034 177.141 176.117 -0.016 0.000 1.023 5 I CA -0.752 60.548 61.300 -0.001 0.000 1.350 5 I CB 0.584 38.575 38.000 -0.015 0.000 1.409 5 I HN 0.127 nan 8.210 nan 0.000 0.507 6 R N 6.674 127.155 120.500 -0.032 0.000 2.442 6 R HA 0.384 4.723 4.340 -0.001 0.000 0.291 6 R C -0.527 175.755 176.300 -0.031 0.000 1.069 6 R CA -0.297 55.786 56.100 -0.028 0.000 1.022 6 R CB 0.204 30.481 30.300 -0.039 0.000 0.976 6 R HN 0.533 nan 8.270 nan 0.000 0.443 7 L N 2.522 123.736 121.223 -0.015 0.000 2.399 7 L HA 0.279 4.619 4.340 -0.001 0.000 0.265 7 L C 0.368 177.284 176.870 0.076 0.000 1.089 7 L CA -1.154 53.676 54.840 -0.016 0.000 0.802 7 L CB 0.248 42.294 42.059 -0.020 0.000 1.180 7 L HN 0.430 nan 8.230 nan 0.000 0.454 8 Y N 1.560 121.855 120.300 -0.008 0.000 2.954 8 Y HA 0.090 4.639 4.550 -0.001 0.000 0.351 8 Y C 1.069 177.050 175.900 0.135 0.000 1.282 8 Y CA 1.644 59.809 58.100 0.109 0.000 1.614 8 Y CB 0.115 38.713 38.460 0.230 0.000 1.183 8 Y HN 0.738 nan 8.280 nan 0.000 0.566 9 G N 3.655 112.200 108.800 -0.425 0.000 2.307 9 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.210 9 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.210 9 G C -0.137 174.675 174.900 -0.146 0.000 1.005 9 G CA -0.081 44.832 45.100 -0.312 0.000 0.634 9 G HN 0.740 nan 8.290 nan 0.000 0.496 10 D N 2.128 122.479 120.400 -0.082 0.000 2.371 10 D HA 0.387 5.026 4.640 -0.001 0.000 0.256 10 D C -0.613 175.650 176.300 -0.061 0.000 1.193 10 D CA -1.423 52.546 54.000 -0.051 0.000 0.881 10 D CB 1.607 42.391 40.800 -0.028 0.000 1.143 10 D HN 0.139 nan 8.370 nan 0.000 0.473 11 P HA -0.123 nan 4.420 nan 0.000 0.225 11 P C 1.521 178.798 177.300 -0.039 0.000 1.148 11 P CA 0.167 63.237 63.100 -0.050 0.000 0.779 11 P CB 0.308 31.983 31.700 -0.041 0.000 0.780 12 V N -0.300 119.592 119.914 -0.037 0.000 2.594 12 V HA -0.190 3.930 4.120 -0.001 0.000 0.253 12 V C 2.026 178.100 176.094 -0.033 0.000 1.069 12 V CA 1.462 63.740 62.300 -0.036 0.000 1.082 12 V CB -0.960 30.838 31.823 -0.043 0.000 0.680 12 V HN 0.033 nan 8.190 nan 0.000 0.469 13 L N -0.544 120.663 121.223 -0.027 0.000 2.376 13 L HA 0.008 4.348 4.340 -0.001 0.000 0.219 13 L C 2.226 179.101 176.870 0.008 0.000 1.133 13 L CA 0.711 55.550 54.840 -0.002 0.000 0.816 13 L CB -0.393 41.679 42.059 0.023 0.000 0.933 13 L HN 0.218 nan 8.230 nan 0.000 0.449 14 R N -0.327 120.165 120.500 -0.014 0.000 2.397 14 R HA 0.212 4.552 4.340 -0.001 0.000 0.241 14 R C 0.415 176.702 176.300 -0.022 0.000 0.914 14 R CA -0.012 56.077 56.100 -0.019 0.000 1.071 14 R CB -0.034 30.251 30.300 -0.026 0.000 1.116 14 R HN 0.277 nan 8.270 nan 0.000 0.524 15 R N 1.034 121.522 120.500 -0.021 0.000 2.615 15 R HA 0.140 4.480 4.340 -0.001 0.000 0.270 15 R C 0.180 176.469 176.300 -0.018 0.000 1.081 15 R CA -0.387 55.701 56.100 -0.021 0.000 1.154 15 R CB 0.573 30.860 30.300 -0.023 0.000 1.063 15 R HN -0.251 nan 8.270 nan 0.000 0.519 16 K N 1.580 121.970 120.400 -0.017 0.000 2.310 16 K HA 0.207 4.527 4.320 -0.001 0.000 0.290 16 K C -0.647 175.946 176.600 -0.013 0.000 1.077 16 K CA -0.043 56.236 56.287 -0.014 0.000 0.922 16 K CB 0.855 33.348 32.500 -0.013 0.000 1.057 16 K HN 0.641 nan 8.250 nan 0.000 0.479 17 A N 4.850 127.664 122.820 -0.010 0.000 2.445 17 A HA 0.243 4.563 4.320 -0.001 0.000 0.242 17 A C -0.211 177.366 177.584 -0.012 0.000 1.075 17 A CA -0.332 51.697 52.037 -0.013 0.000 0.777 17 A CB 0.273 19.268 19.000 -0.008 0.000 1.013 17 A HN 0.735 nan 8.150 nan 0.000 0.493 18 R N 1.457 121.945 120.500 -0.021 0.000 2.441 18 R HA 0.333 4.672 4.340 -0.001 0.000 0.284 18 R C -2.720 173.565 176.300 -0.025 0.000 1.070 18 R CA -2.191 53.896 56.100 -0.021 0.000 1.047 18 R CB -0.254 30.028 30.300 -0.029 0.000 1.016 18 R HN 0.424 nan 8.270 nan 0.000 0.477 19 P HA -0.034 nan 4.420 nan 0.000 0.266 19 P C -0.260 177.007 177.300 -0.055 0.000 1.195 19 P CA -0.017 63.077 63.100 -0.010 0.000 0.768 19 P CB 0.433 32.143 31.700 0.015 0.000 0.838 20 V N 3.679 123.534 119.914 -0.099 0.000 2.555 20 V HA 0.038 4.157 4.120 -0.001 0.000 0.286 20 V C 1.262 177.218 176.094 -0.230 0.000 1.044 20 V CA 0.817 62.955 62.300 -0.269 0.000 1.026 20 V CB 0.425 31.939 31.823 -0.514 0.000 0.981 20 V HN 0.641 nan 8.190 nan 0.000 0.480 21 E N 1.575 121.638 120.200 -0.228 0.000 2.444 21 E HA 0.091 4.441 4.350 -0.001 0.000 0.203 21 E C 0.043 176.641 176.600 -0.004 0.000 0.847 21 E CA -0.190 56.186 56.400 -0.039 0.000 1.142 21 E CB 0.495 30.189 29.700 -0.010 0.000 1.125 21 E HN 0.678 nan 8.360 nan 0.000 0.521 22 D N -0.268 120.061 120.400 -0.118 0.000 2.359 22 D HA 0.111 4.750 4.640 -0.001 0.000 0.230 22 D C -0.490 175.720 176.300 -0.150 0.000 1.118 22 D CA -0.287 53.690 54.000 -0.038 0.000 0.844 22 D CB 0.566 41.347 40.800 -0.031 0.000 1.059 22 D HN -0.042 nan 8.370 nan 0.000 0.493 23 F N 1.357 121.308 119.950 0.001 0.000 2.727 23 F HA -0.031 4.495 4.527 -0.001 0.000 0.302 23 F C 2.535 178.337 175.800 0.004 0.000 1.097 23 F CA -0.072 57.929 58.000 0.002 0.000 1.330 23 F CB 0.249 39.250 39.000 0.002 0.000 1.084 23 F HN 0.353 nan 8.300 nan 0.000 0.578 24 S N -0.346 115.431 115.700 0.130 0.000 2.387 24 S HA -0.162 4.307 4.470 -0.001 0.000 0.230 24 S C 2.128 176.765 174.600 0.062 0.000 1.035 24 S CA 1.460 59.712 58.200 0.087 0.000 1.014 24 S CB -0.959 62.274 63.200 0.056 0.000 0.836 24 S HN 0.337 nan 8.310 nan 0.000 0.466 25 G N 0.144 108.965 108.800 0.035 0.000 3.233 25 G HA2 0.337 4.297 3.960 -0.001 0.000 0.234 25 G HA3 0.337 4.297 3.960 -0.001 0.000 0.234 25 G C 1.045 175.959 174.900 0.023 0.000 1.137 25 G CA -0.129 44.986 45.100 0.026 0.000 0.763 25 G HN 0.398 nan 8.290 nan 0.000 0.549 26 I N 0.808 121.398 120.570 0.032 0.000 2.252 26 I HA -0.079 4.091 4.170 -0.001 0.000 0.245 26 I C 2.506 178.655 176.117 0.053 0.000 1.102 26 I CA 1.134 62.449 61.300 0.025 0.000 1.385 26 I CB -0.528 37.501 38.000 0.048 0.000 1.064 26 I HN 0.212 nan 8.210 nan 0.000 0.414 27 K N 0.845 121.289 120.400 0.074 0.000 2.009 27 K HA -0.197 4.123 4.320 -0.001 0.000 0.210 27 K C 2.308 178.940 176.600 0.053 0.000 1.049 27 K CA 1.399 57.724 56.287 0.063 0.000 0.929 27 K CB 0.021 32.558 32.500 0.061 0.000 0.714 27 K HN 0.161 nan 8.250 nan 0.000 0.440 28 R N 0.482 121.012 120.500 0.051 0.000 2.081 28 R HA -0.141 4.199 4.340 -0.001 0.000 0.235 28 R C 2.401 178.739 176.300 0.064 0.000 1.131 28 R CA 0.990 57.122 56.100 0.053 0.000 0.960 28 R CB -0.653 29.676 30.300 0.048 0.000 0.856 28 R HN 0.251 nan 8.270 nan 0.000 0.436 29 L N 0.902 122.157 121.223 0.054 0.000 2.056 29 L HA -0.039 4.301 4.340 -0.001 0.000 0.207 29 L C 2.253 179.153 176.870 0.051 0.000 1.078 29 L CA 1.950 56.825 54.840 0.059 0.000 0.749 29 L CB -0.721 41.341 42.059 0.005 0.000 0.901 29 L HN 0.106 nan 8.230 nan 0.000 0.433 30 A N -0.919 121.920 122.820 0.031 0.000 1.972 30 A HA -0.231 4.089 4.320 -0.001 0.000 0.219 30 A C 2.194 179.804 177.584 0.043 0.000 1.169 30 A CA 1.782 53.831 52.037 0.020 0.000 0.635 30 A CB -0.614 18.395 19.000 0.016 0.000 0.810 30 A HN 0.603 nan 8.150 nan 0.000 0.446 31 E N -0.243 119.995 120.200 0.063 0.000 2.077 31 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 31 E C 1.332 177.992 176.600 0.099 0.000 0.989 31 E CA 1.248 57.697 56.400 0.081 0.000 0.800 31 E CB -0.080 29.665 29.700 0.074 0.000 0.746 31 E HN 0.517 nan 8.360 nan 0.000 0.452 32 D N -0.197 120.272 120.400 0.115 0.000 2.183 32 D HA -0.098 4.541 4.640 -0.001 0.000 0.203 32 D C 1.801 178.205 176.300 0.172 0.000 0.969 32 D CA 0.888 54.982 54.000 0.157 0.000 0.842 32 D CB -0.014 40.941 40.800 0.257 0.000 0.957 32 D HN 0.204 nan 8.370 nan 0.000 0.484 33 M N -0.183 119.484 119.600 0.113 0.000 2.132 33 M HA -0.083 4.396 4.480 -0.001 0.000 0.263 33 M C 2.180 178.478 176.300 -0.004 0.000 1.065 33 M CA 0.965 56.293 55.300 0.046 0.000 1.122 33 M CB -0.148 32.444 32.600 -0.013 0.000 1.365 33 M HN -0.014 nan 8.290 nan 0.000 0.411 34 L N -0.132 121.080 121.223 -0.019 0.000 2.046 34 L HA -0.229 4.111 4.340 -0.001 0.000 0.208 34 L C 2.533 179.400 176.870 -0.005 0.000 1.077 34 L CA 1.442 56.202 54.840 -0.133 0.000 0.747 34 L CB -0.607 41.439 42.059 -0.022 0.000 0.896 34 L HN 0.389 nan 8.230 nan 0.000 0.432 35 E N -0.488 119.807 120.200 0.158 0.000 2.106 35 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 35 E C 1.938 178.634 176.600 0.159 0.000 0.984 35 E CA 1.695 58.230 56.400 0.226 0.000 0.806 35 E CB 0.113 29.904 29.700 0.152 0.000 0.750 35 E HN 0.419 nan 8.360 nan 0.000 0.458 36 T N 1.431 116.046 114.554 0.102 0.000 2.708 36 T HA -0.186 4.164 4.350 -0.001 0.000 0.266 36 T C 1.811 176.538 174.700 0.045 0.000 1.037 36 T CA 1.443 63.592 62.100 0.083 0.000 1.146 36 T CB -0.230 68.701 68.868 0.104 0.000 0.865 36 T HN 0.256 nan 8.240 nan 0.000 0.435 37 M N 0.118 119.700 119.600 -0.030 0.000 2.080 37 M HA -0.116 4.364 4.480 -0.001 0.000 0.260 37 M C 1.779 178.063 176.300 -0.026 0.000 1.068 37 M CA 1.901 57.143 55.300 -0.096 0.000 1.109 37 M CB -0.307 32.138 32.600 -0.257 0.000 1.342 37 M HN 0.178 nan 8.290 nan 0.000 0.405 38 F N 0.833 120.809 119.950 0.042 0.000 2.134 38 F HA -0.198 4.329 4.527 -0.001 0.000 0.299 38 F C 2.557 178.377 175.800 0.034 0.000 1.097 38 F CA 1.972 59.995 58.000 0.039 0.000 1.264 38 F CB -0.977 38.044 39.000 0.035 0.000 1.001 38 F HN 0.361 nan 8.300 nan 0.000 0.479 39 E N 0.102 120.433 120.200 0.217 0.000 2.150 39 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 39 E C 1.938 178.597 176.600 0.099 0.000 0.985 39 E CA 0.915 57.393 56.400 0.131 0.000 0.814 39 E CB -0.140 29.618 29.700 0.098 0.000 0.752 39 E HN 0.273 nan 8.360 nan 0.000 0.466 40 A N 0.577 123.450 122.820 0.087 0.000 2.251 40 A HA 0.044 4.364 4.320 -0.001 0.000 0.209 40 A C 0.346 177.974 177.584 0.073 0.000 1.187 40 A CA 0.195 52.271 52.037 0.065 0.000 0.823 40 A CB 0.048 19.072 19.000 0.041 0.000 0.846 40 A HN 0.152 nan 8.150 nan 0.000 0.486 41 K N -1.448 119.012 120.400 0.101 0.000 3.160 41 K HA -0.164 4.155 4.320 -0.001 0.000 0.280 41 K C 0.513 177.168 176.600 0.092 0.000 1.154 41 K CA 0.899 57.253 56.287 0.111 0.000 0.822 41 K CB -2.614 29.942 32.500 0.095 0.000 1.239 41 K HN 0.716 nan 8.250 nan 0.000 0.489 42 G N -0.227 108.608 108.800 0.058 0.000 2.547 42 G HA2 0.464 4.424 3.960 -0.001 0.000 0.291 42 G HA3 0.464 4.424 3.960 -0.001 0.000 0.291 42 G C 1.056 175.964 174.900 0.014 0.000 1.211 42 G CA -0.172 44.941 45.100 0.023 0.000 0.950 42 G HN 0.317 nan 8.290 nan 0.000 0.504 43 V N -2.842 117.075 119.914 0.005 0.000 3.556 43 V HA 0.642 4.762 4.120 -0.001 0.000 0.287 43 V C 0.750 176.827 176.094 -0.028 0.000 1.422 43 V CA 0.622 62.938 62.300 0.027 0.000 1.038 43 V CB -0.020 31.880 31.823 0.129 0.000 0.850 43 V HN 1.086 nan 8.190 nan 0.000 0.437 44 G N 0.117 108.868 108.800 -0.081 0.000 2.704 44 G HA2 0.689 4.648 3.960 -0.001 0.000 0.293 44 G HA3 0.689 4.648 3.960 -0.001 0.000 0.293 44 G C -2.272 172.583 174.900 -0.074 0.000 1.421 44 G CA -0.704 44.350 45.100 -0.076 0.000 0.870 44 G HN 0.353 nan 8.290 nan 0.000 0.492 45 L N 0.474 121.679 121.223 -0.029 0.000 2.565 45 L HA 0.819 5.159 4.340 -0.001 0.000 0.261 45 L C -0.295 176.578 176.870 0.005 0.000 0.932 45 L CA -0.383 54.431 54.840 -0.043 0.000 0.878 45 L CB 1.900 43.920 42.059 -0.065 0.000 1.333 45 L HN 1.127 nan 8.230 nan 0.000 0.409 46 A N 3.015 125.799 122.820 -0.059 0.000 2.325 46 A HA 0.795 5.114 4.320 -0.001 0.000 0.333 46 A C 0.994 178.527 177.584 -0.085 0.000 1.155 46 A CA 0.015 52.044 52.037 -0.013 0.000 0.814 46 A CB 1.392 20.383 19.000 -0.016 0.000 1.206 46 A HN 1.270 nan 8.150 nan 0.000 0.482 47 A N 2.193 124.982 122.820 -0.052 0.000 1.917 47 A HA -0.040 4.279 4.320 -0.001 0.000 0.219 47 A C -0.400 177.106 177.584 -0.131 0.000 1.182 47 A CA 2.248 54.221 52.037 -0.106 0.000 0.633 47 A CB -1.663 17.281 19.000 -0.094 0.000 0.819 47 A HN 0.594 nan 8.150 nan 0.000 0.448 48 P HA -0.186 nan 4.420 nan 0.000 0.217 48 P C 1.255 178.467 177.300 -0.146 0.000 1.148 48 P CA 1.440 64.473 63.100 -0.111 0.000 0.828 48 P CB -0.143 31.510 31.700 -0.078 0.000 0.783 49 Q N -0.792 118.885 119.800 -0.205 0.000 2.364 49 Q HA -0.049 4.291 4.340 -0.001 0.000 0.207 49 Q C 1.597 177.518 176.000 -0.131 0.000 0.970 49 Q CA 0.786 56.472 55.803 -0.194 0.000 0.888 49 Q CB -0.400 28.182 28.738 -0.259 0.000 0.951 49 Q HN 0.439 nan 8.270 nan 0.000 0.469 50 I N -4.990 115.486 120.570 -0.158 0.000 3.914 50 I HA 0.478 4.647 4.170 -0.001 0.000 0.333 50 I C 0.726 176.724 176.117 -0.199 0.000 1.449 50 I CA 0.149 61.338 61.300 -0.185 0.000 1.135 50 I CB 0.451 38.244 38.000 -0.346 0.000 1.073 50 I HN 0.066 nan 8.210 nan 0.000 0.401 51 G N 1.807 110.524 108.800 -0.138 0.000 2.141 51 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.231 51 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.231 51 G C -0.188 174.647 174.900 -0.108 0.000 0.984 51 G CA 0.011 45.051 45.100 -0.100 0.000 0.660 51 G HN 0.379 nan 8.290 nan 0.000 0.525 52 L N 1.327 122.469 121.223 -0.135 0.000 2.316 52 L HA 0.576 4.916 4.340 -0.001 0.000 0.280 52 L C 0.780 177.595 176.870 -0.092 0.000 1.006 52 L CA -0.551 54.216 54.840 -0.121 0.000 0.836 52 L CB 2.013 43.974 42.059 -0.163 0.000 1.221 52 L HN 0.119 nan 8.230 nan 0.000 0.418 53 S N 3.782 119.441 115.700 -0.069 0.000 4.183 53 S HA 0.231 4.700 4.470 -0.001 0.000 0.195 53 S C -0.144 174.425 174.600 -0.050 0.000 1.421 53 S CA -0.333 57.836 58.200 -0.052 0.000 0.920 53 S CB -0.439 62.736 63.200 -0.041 0.000 1.525 53 S HN 0.582 nan 8.310 nan 0.000 0.447 54 Q N 1.563 121.329 119.800 -0.057 0.000 2.394 54 Q HA 0.384 4.723 4.340 -0.001 0.000 0.273 54 Q C -0.579 175.399 176.000 -0.036 0.000 1.089 54 Q CA -0.847 54.920 55.803 -0.060 0.000 0.812 54 Q CB 1.778 30.462 28.738 -0.090 0.000 1.353 54 Q HN 0.355 nan 8.270 nan 0.000 0.438 55 R N 1.740 122.225 120.500 -0.025 0.000 3.688 55 R HA 0.218 4.558 4.340 -0.001 0.000 0.194 55 R C -0.888 175.421 176.300 0.015 0.000 1.677 55 R CA -0.073 56.037 56.100 0.017 0.000 1.351 55 R CB -0.395 29.922 30.300 0.029 0.000 1.338 55 R HN 0.263 nan 8.270 nan 0.000 0.731 56 L N 2.860 124.094 121.223 0.019 0.000 2.493 56 L HA 0.546 4.885 4.340 -0.001 0.000 0.265 56 L C -1.400 175.503 176.870 0.055 0.000 0.954 56 L CA -0.887 53.940 54.840 -0.022 0.000 0.844 56 L CB 1.583 43.603 42.059 -0.066 0.000 1.302 56 L HN 0.297 nan 8.230 nan 0.000 0.405 57 F N 4.115 124.001 119.950 -0.107 0.000 2.643 57 F HA 0.907 5.434 4.527 -0.001 0.000 0.314 57 F C -1.231 174.482 175.800 -0.146 0.000 1.096 57 F CA -0.934 56.983 58.000 -0.139 0.000 0.953 57 F CB 1.274 40.173 39.000 -0.168 0.000 1.345 57 F HN 0.399 nan 8.300 nan 0.000 0.468 58 V N -0.248 119.700 119.914 0.057 0.000 2.864 58 V HA 1.053 5.172 4.120 -0.001 0.000 0.314 58 V C -0.680 175.486 176.094 0.120 0.000 1.073 58 V CA -0.507 61.775 62.300 -0.030 0.000 0.956 58 V CB 0.805 32.595 31.823 -0.056 0.000 1.023 58 V HN 1.807 nan 8.190 nan 0.000 0.435 59 A N 2.545 125.431 122.820 0.110 0.000 2.612 59 A HA 0.951 5.271 4.320 -0.001 0.000 0.293 59 A C -0.796 176.927 177.584 0.232 0.000 1.075 59 A CA -0.109 52.029 52.037 0.169 0.000 0.680 59 A CB 1.902 21.054 19.000 0.254 0.000 1.279 59 A HN 2.411 nan 8.150 nan 0.000 0.411 60 V N -1.444 118.590 119.914 0.199 0.000 2.876 60 V HA 0.847 4.966 4.120 -0.001 0.000 0.312 60 V C -0.328 175.938 176.094 0.286 0.000 1.085 60 V CA -0.581 61.857 62.300 0.230 0.000 0.945 60 V CB 1.570 33.498 31.823 0.174 0.000 1.017 60 V HN 1.113 nan 8.190 nan 0.000 0.428 75 R N 1.970 121.939 120.500 -0.886 0.000 2.139 75 R HA -0.127 4.213 4.340 -0.001 0.000 0.243 75 R C 1.255 177.432 176.300 -0.206 0.000 1.145 75 R CA 2.158 57.919 56.100 -0.564 0.000 0.976 75 R CB -0.623 29.457 30.300 -0.367 0.000 0.866 75 R HN 0.532 nan 8.270 nan 0.000 0.449 76 E N 0.785 120.879 120.200 -0.175 0.000 2.435 76 E HA 0.052 4.402 4.350 -0.001 0.000 0.195 76 E C 1.430 177.996 176.600 -0.057 0.000 1.029 76 E CA 0.353 56.700 56.400 -0.088 0.000 0.865 76 E CB 0.204 29.859 29.700 -0.076 0.000 0.833 76 E HN 0.417 nan 8.360 nan 0.000 0.510 77 L N 0.796 121.982 121.223 -0.062 0.000 2.585 77 L HA 0.137 4.476 4.340 -0.001 0.000 0.226 77 L C 0.774 177.659 176.870 0.024 0.000 1.113 77 L CA -0.086 54.744 54.840 -0.016 0.000 0.876 77 L CB -0.069 41.983 42.059 -0.012 0.000 1.072 77 L HN -0.014 nan 8.230 nan 0.000 0.468 78 V N -1.918 118.022 119.914 0.043 0.000 2.583 78 V HA 0.187 4.307 4.120 -0.001 0.000 0.287 78 V C 1.353 177.479 176.094 0.053 0.000 1.051 78 V CA -0.438 61.916 62.300 0.091 0.000 1.010 78 V CB 1.587 33.514 31.823 0.172 0.000 0.988 78 V HN 0.300 nan 8.190 nan 0.000 0.478 79 R N 2.540 123.074 120.500 0.057 0.000 2.075 79 R HA 0.164 4.504 4.340 -0.001 0.000 0.226 79 R C 0.441 176.741 176.300 0.001 0.000 1.114 79 R CA 0.667 56.788 56.100 0.035 0.000 0.972 79 R CB 0.265 30.596 30.300 0.052 0.000 0.869 79 R HN 0.766 nan 8.270 nan 0.000 0.437 80 R N 0.155 120.643 120.500 -0.019 0.000 2.651 80 R HA 0.368 4.708 4.340 -0.001 0.000 0.278 80 R C -1.530 174.636 176.300 -0.223 0.000 1.010 80 R CA -0.803 55.186 56.100 -0.185 0.000 0.896 80 R CB 2.414 32.526 30.300 -0.314 0.000 1.211 80 R HN -0.061 nan 8.270 nan 0.000 0.456 81 V N 3.290 123.027 119.914 -0.296 0.000 2.495 81 V HA 0.487 4.607 4.120 -0.001 0.000 0.298 81 V C -1.172 174.722 176.094 -0.333 0.000 1.031 81 V CA -0.753 61.442 62.300 -0.176 0.000 0.871 81 V CB 1.590 33.403 31.823 -0.016 0.000 0.988 81 V HN 0.546 nan 8.190 nan 0.000 0.432 82 Y N 2.768 123.107 120.300 0.064 0.000 2.331 82 Y HA 0.616 5.165 4.550 -0.001 0.000 0.334 82 Y C -0.098 175.730 175.900 -0.119 0.000 0.960 82 Y CA -0.900 57.209 58.100 0.014 0.000 1.130 82 Y CB 2.120 40.637 38.460 0.095 0.000 1.164 82 Y HN 0.343 nan 8.280 nan 0.000 0.458 83 V N 5.087 125.021 119.914 0.034 0.000 2.334 83 V HA 0.481 4.600 4.120 -0.001 0.000 0.281 83 V C -0.669 175.343 176.094 -0.136 0.000 1.016 83 V CA -0.792 61.462 62.300 -0.077 0.000 0.832 83 V CB 1.312 33.139 31.823 0.008 0.000 0.999 83 V HN 0.516 nan 8.190 nan 0.000 0.439 84 V N 4.545 124.182 119.914 -0.462 0.000 2.409 84 V HA 0.784 4.903 4.120 -0.001 0.000 0.290 84 V C 0.277 176.175 176.094 -0.327 0.000 1.017 84 V CA -0.490 61.478 62.300 -0.554 0.000 0.841 84 V CB 1.573 32.535 31.823 -1.435 0.000 1.003 84 V HN 0.921 nan 8.190 nan 0.000 0.426 85 A N 3.776 126.619 122.820 0.038 0.000 2.325 85 A HA 0.754 5.073 4.320 -0.001 0.000 0.333 85 A C 0.590 178.279 177.584 0.176 0.000 1.155 85 A CA -0.557 51.548 52.037 0.112 0.000 0.814 85 A CB 0.404 19.571 19.000 0.278 0.000 1.206 85 A HN 0.932 nan 8.150 nan 0.000 0.482 86 N N -0.308 118.471 118.700 0.132 0.000 2.725 86 N HA -0.106 4.634 4.740 -0.001 0.000 0.251 86 N C -2.536 173.074 175.510 0.167 0.000 1.031 86 N CA 1.194 54.329 53.050 0.141 0.000 0.720 86 N CB -1.661 36.926 38.487 0.167 0.000 0.930 86 N HN 0.604 nan 8.380 nan 0.000 0.543 87 P HA 0.207 nan 4.420 nan 0.000 0.271 87 P C -0.253 177.146 177.300 0.166 0.000 1.216 87 P CA -0.053 63.173 63.100 0.210 0.000 0.776 87 P CB 1.232 33.075 31.700 0.239 0.000 0.881 88 V N 4.635 124.650 119.914 0.168 0.000 2.623 88 V HA 0.285 4.404 4.120 -0.001 0.000 0.304 88 V C 0.466 176.636 176.094 0.126 0.000 1.054 88 V CA -0.702 61.670 62.300 0.121 0.000 0.882 88 V CB 1.883 33.764 31.823 0.097 0.000 1.002 88 V HN 0.409 nan 8.190 nan 0.000 0.424 89 I N 4.351 124.980 120.570 0.098 0.000 2.421 89 I HA 0.136 4.306 4.170 -0.001 0.000 0.291 89 I C 1.544 177.711 176.117 0.082 0.000 1.089 89 I CA 0.246 61.599 61.300 0.088 0.000 1.354 89 I CB 1.342 39.373 38.000 0.050 0.000 1.413 89 I HN 0.874 nan 8.210 nan 0.000 0.513 90 T N 2.762 117.381 114.554 0.109 0.000 3.044 90 T HA 0.063 4.413 4.350 -0.001 0.000 0.250 90 T C -0.075 174.734 174.700 0.182 0.000 1.081 90 T CA 0.167 62.337 62.100 0.117 0.000 1.040 90 T CB 0.025 68.957 68.868 0.107 0.000 0.962 90 T HN 0.468 nan 8.240 nan 0.000 0.506 91 Y N 1.711 122.022 120.300 0.019 0.000 2.519 91 Y HA 0.562 5.112 4.550 0.000 0.000 0.336 91 Y C -1.509 174.393 175.900 0.004 0.000 1.089 91 Y CA -1.738 56.367 58.100 0.009 0.000 1.025 91 Y CB 1.402 39.866 38.460 0.007 0.000 1.318 91 Y HN 0.342 nan 8.280 nan 0.000 0.452 92 R N 3.181 123.235 120.500 -0.744 0.000 2.698 92 R HA 0.777 5.116 4.340 -0.001 0.000 0.275 92 R C -1.913 173.869 176.300 -0.864 0.000 1.001 92 R CA -1.056 54.666 56.100 -0.630 0.000 0.896 92 R CB 2.624 32.758 30.300 -0.277 0.000 1.218 92 R HN 0.670 nan 8.270 nan 0.000 0.462 93 E N 1.168 121.046 120.200 -0.535 0.000 2.331 93 E HA 0.536 4.885 4.350 -0.001 0.000 0.275 93 E C -0.738 175.775 176.600 -0.145 0.000 0.895 93 E CA -0.195 56.019 56.400 -0.311 0.000 0.753 93 E CB 1.978 31.571 29.700 -0.179 0.000 1.216 93 E HN 1.054 nan 8.360 nan 0.000 0.434 94 G N 1.693 110.439 108.800 -0.090 0.000 2.756 94 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.678 94 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.678 94 G C -1.406 173.462 174.900 -0.053 0.000 1.349 94 G CA -0.342 44.727 45.100 -0.052 0.000 0.847 94 G HN 0.801 nan 8.290 nan 0.000 0.548 95 L N -0.326 120.877 121.223 -0.034 0.000 2.639 95 L HA 0.659 4.998 4.340 -0.001 0.000 0.264 95 L C -0.914 175.946 176.870 -0.017 0.000 0.948 95 L CA -0.934 53.888 54.840 -0.030 0.000 0.912 95 L CB 1.726 43.769 42.059 -0.028 0.000 1.294 95 L HN 0.823 nan 8.230 nan 0.000 0.412 96 V N 3.825 123.730 119.914 -0.014 0.000 2.638 96 V HA 0.421 4.541 4.120 -0.001 0.000 0.306 96 V C -0.394 175.700 176.094 0.000 0.000 1.052 96 V CA -0.633 61.665 62.300 -0.003 0.000 0.885 96 V CB 2.161 33.986 31.823 0.003 0.000 0.999 96 V HN 0.713 nan 8.190 nan 0.000 0.424 97 E N 2.293 122.498 120.200 0.007 0.000 2.301 97 E HA 0.671 5.021 4.350 -0.001 0.000 0.275 97 E C 0.221 176.834 176.600 0.020 0.000 1.030 97 E CA -0.107 56.301 56.400 0.013 0.000 0.852 97 E CB 1.903 31.613 29.700 0.017 0.000 1.060 97 E HN 0.900 nan 8.360 nan 0.000 0.401 98 G N 1.014 109.828 108.800 0.023 0.000 2.608 98 G HA2 0.289 4.249 3.960 -0.001 0.000 0.291 98 G HA3 0.289 4.249 3.960 -0.001 0.000 0.291 98 G C -1.033 173.885 174.900 0.030 0.000 1.425 98 G CA -0.642 44.477 45.100 0.032 0.000 0.787 98 G HN 0.332 nan 8.290 nan 0.000 0.484 99 T N 1.343 115.921 114.554 0.040 0.000 2.817 99 T HA 0.552 4.901 4.350 -0.001 0.000 0.293 99 T C -0.401 174.311 174.700 0.019 0.000 0.964 99 T CA 0.126 62.250 62.100 0.040 0.000 1.085 99 T CB 0.885 69.776 68.868 0.038 0.000 0.921 99 T HN 0.455 nan 8.240 nan 0.000 0.502 100 E N 0.809 120.964 120.200 -0.074 0.000 2.356 100 E HA 0.632 4.982 4.350 -0.001 0.000 0.275 100 E C -0.223 176.076 176.600 -0.501 0.000 0.904 100 E CA -1.105 55.151 56.400 -0.240 0.000 0.757 100 E CB 2.406 31.897 29.700 -0.349 0.000 1.232 100 E HN 0.683 nan 8.360 nan 0.000 0.442 104 S N 0.559 116.245 115.700 -0.023 0.000 2.522 104 S HA 0.217 4.687 4.470 -0.001 0.000 0.227 104 S C 0.680 175.167 174.600 -0.189 0.000 0.986 104 S CA 0.655 58.818 58.200 -0.063 0.000 0.929 104 S CB 0.128 63.345 63.200 0.028 0.000 0.769 104 S HN 0.122 nan 8.310 nan 0.000 0.529 105 L N 2.178 123.302 121.223 -0.165 0.000 2.678 105 L HA 0.346 4.685 4.340 -0.001 0.000 0.250 105 L C -2.635 174.128 176.870 -0.178 0.000 1.455 105 L CA -1.624 53.068 54.840 -0.246 0.000 0.823 105 L CB 0.935 43.092 42.059 0.163 0.000 1.107 105 L HN -0.120 nan 8.230 nan 0.000 0.514 106 P HA 0.162 nan 4.420 nan 0.000 0.267 106 P C 1.049 178.415 177.300 0.111 0.000 1.205 106 P CA 0.833 63.885 63.100 -0.080 0.000 0.765 106 P CB 1.167 32.818 31.700 -0.082 0.000 0.828 107 G N 2.289 111.137 108.800 0.081 0.000 2.179 107 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.260 107 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.260 107 G C -0.105 174.899 174.900 0.175 0.000 0.977 107 G CA -0.124 45.095 45.100 0.199 0.000 0.641 107 G HN 0.490 nan 8.290 nan 0.000 0.533 108 L N -0.103 121.133 121.223 0.021 0.000 2.295 108 L HA 0.750 5.090 4.340 -0.001 0.000 0.285 108 L C -0.157 176.701 176.870 -0.020 0.000 1.035 108 L CA -1.093 53.845 54.840 0.163 0.000 0.806 108 L CB 1.180 43.433 42.059 0.324 0.000 1.214 108 L HN 0.122 nan 8.230 nan 0.000 0.426 109 Y N 0.508 121.066 120.300 0.430 0.000 2.524 109 Y HA 0.421 4.970 4.550 -0.001 0.000 0.347 109 Y C 0.044 176.190 175.900 0.410 0.000 1.005 109 Y CA -0.677 57.591 58.100 0.281 0.000 1.025 109 Y CB 2.445 40.973 38.460 0.113 0.000 1.275 109 Y HN 0.474 nan 8.280 nan 0.000 0.460 110 S N 0.526 116.448 115.700 0.371 0.000 2.503 110 S HA 0.365 4.835 4.470 -0.001 0.000 0.301 110 S C -0.051 174.646 174.600 0.162 0.000 1.087 110 S CA -0.593 57.789 58.200 0.304 0.000 1.042 110 S CB 1.114 64.469 63.200 0.258 0.000 1.043 110 S HN 0.824 nan 8.310 nan 0.000 0.489 111 E N 2.039 122.325 120.200 0.143 0.000 2.474 111 E HA 0.107 4.457 4.350 -0.001 0.000 0.195 111 E C -0.065 176.574 176.600 0.064 0.000 1.039 111 E CA 0.226 56.677 56.400 0.085 0.000 0.881 111 E CB 0.360 30.102 29.700 0.070 0.000 0.970 111 E HN 0.694 nan 8.360 nan 0.000 0.486 112 E N 0.663 120.906 120.200 0.073 0.000 2.995 112 E HA 0.114 4.464 4.350 -0.001 0.000 0.203 112 E C -0.782 175.844 176.600 0.044 0.000 0.980 112 E CA -0.136 56.296 56.400 0.055 0.000 1.172 112 E CB 1.420 31.156 29.700 0.061 0.000 1.088 112 E HN -0.085 nan 8.360 nan 0.000 0.463 113 V N 4.300 124.238 119.914 0.039 0.000 2.446 113 V HA 0.108 4.228 4.120 -0.001 0.000 0.276 113 V C -1.873 174.224 176.094 0.006 0.000 1.030 113 V CA -1.328 60.988 62.300 0.027 0.000 1.033 113 V CB -0.123 31.715 31.823 0.025 0.000 0.993 113 V HN 0.123 nan 8.190 nan 0.000 0.477 114 P HA 0.394 nan 4.420 nan 0.000 0.280 114 P C -0.647 176.635 177.300 -0.030 0.000 1.244 114 P CA -0.404 62.687 63.100 -0.014 0.000 0.784 114 P CB 1.194 32.885 31.700 -0.016 0.000 0.913 115 R N 1.326 121.807 120.500 -0.031 0.000 2.774 115 R HA 0.614 4.953 4.340 -0.001 0.000 0.272 115 R C -0.466 175.805 176.300 -0.049 0.000 1.000 115 R CA -1.131 54.943 56.100 -0.045 0.000 0.906 115 R CB 1.998 32.273 30.300 -0.043 0.000 1.227 115 R HN 0.540 nan 8.270 nan 0.000 0.468 116 A N 0.901 123.683 122.820 -0.064 0.000 2.531 116 A HA -0.001 4.318 4.320 -0.001 0.000 0.236 116 A C 1.197 178.744 177.584 -0.061 0.000 1.062 116 A CA 0.315 52.305 52.037 -0.078 0.000 0.760 116 A CB 0.165 19.100 19.000 -0.109 0.000 0.995 116 A HN 0.868 nan 8.150 nan 0.000 0.501 117 E N 1.073 121.240 120.200 -0.054 0.000 2.112 117 E HA -0.043 4.307 4.350 -0.001 0.000 0.190 117 E C 0.865 177.446 176.600 -0.033 0.000 0.979 117 E CA 0.720 57.101 56.400 -0.032 0.000 0.814 117 E CB 0.139 29.828 29.700 -0.018 0.000 0.762 117 E HN 0.632 nan 8.360 nan 0.000 0.460 118 R N 0.534 121.005 120.500 -0.048 0.000 2.628 118 R HA 0.458 4.798 4.340 -0.001 0.000 0.288 118 R C -1.111 175.155 176.300 -0.056 0.000 0.980 118 R CA -0.624 55.462 56.100 -0.024 0.000 0.891 118 R CB 1.267 31.591 30.300 0.040 0.000 1.188 118 R HN 0.177 nan 8.270 nan 0.000 0.450 119 I N -0.714 119.844 120.570 -0.020 0.000 2.969 119 I HA 0.631 4.801 4.170 -0.001 0.000 0.307 119 I C -1.287 174.881 176.117 0.086 0.000 1.149 119 I CA -1.270 60.032 61.300 0.002 0.000 1.008 119 I CB 2.429 40.413 38.000 -0.027 0.000 1.232 119 I HN 0.567 nan 8.210 nan 0.000 0.435 120 R N 3.284 123.879 120.500 0.158 0.000 2.445 120 R HA 0.799 5.138 4.340 -0.001 0.000 0.308 120 R C -1.861 174.518 176.300 0.132 0.000 0.961 120 R CA -0.564 55.622 56.100 0.143 0.000 0.862 120 R CB 2.073 32.478 30.300 0.175 0.000 1.144 120 R HN 0.670 nan 8.270 nan 0.000 0.447 121 V N 3.764 123.764 119.914 0.143 0.000 2.531 121 V HA 0.305 4.424 4.120 -0.001 0.000 0.301 121 V C -0.639 175.628 176.094 0.289 0.000 1.034 121 V CA -0.866 61.562 62.300 0.212 0.000 0.865 121 V CB 1.840 33.813 31.823 0.251 0.000 0.995 121 V HN 0.823 nan 8.190 nan 0.000 0.424 122 E N 4.374 124.720 120.200 0.243 0.000 2.216 122 E HA 0.662 5.011 4.350 -0.001 0.000 0.279 122 E C -1.293 175.493 176.600 0.310 0.000 0.997 122 E CA -0.386 56.138 56.400 0.207 0.000 0.817 122 E CB 1.778 31.540 29.700 0.102 0.000 1.096 122 E HN 0.736 nan 8.360 nan 0.000 0.393 123 Y N -0.792 119.549 120.300 0.068 0.000 2.764 123 Y HA 0.432 4.982 4.550 -0.001 0.000 0.331 123 Y C -1.330 174.594 175.900 0.040 0.000 1.280 123 Y CA -1.301 56.837 58.100 0.064 0.000 1.065 123 Y CB 1.173 39.672 38.460 0.066 0.000 1.319 123 Y HN 0.277 nan 8.280 nan 0.000 0.453 124 Q N 1.723 121.612 119.800 0.149 0.000 2.342 124 Q HA 0.300 4.640 4.340 -0.001 0.000 0.267 124 Q C -1.224 174.866 176.000 0.149 0.000 1.038 124 Q CA -1.140 54.658 55.803 -0.008 0.000 0.832 124 Q CB 2.279 31.004 28.738 -0.022 0.000 1.323 124 Q HN 0.744 nan 8.270 nan 0.000 0.448 125 D N 0.829 121.233 120.400 0.007 0.000 2.440 125 D HA -0.092 4.547 4.640 -0.001 0.000 0.269 125 D C 0.928 177.293 176.300 0.108 0.000 1.249 125 D CA -0.228 53.842 54.000 0.115 0.000 1.055 125 D CB 0.460 41.303 40.800 0.072 0.000 1.104 125 D HN 0.616 nan 8.370 nan 0.000 0.561 126 E N -0.266 120.007 120.200 0.122 0.000 2.338 126 E HA -0.224 4.125 4.350 -0.001 0.000 0.197 126 E C 0.643 177.342 176.600 0.166 0.000 1.007 126 E CA 1.056 57.561 56.400 0.175 0.000 0.849 126 E CB -0.411 29.358 29.700 0.115 0.000 0.774 126 E HN 0.705 nan 8.360 nan 0.000 0.506 127 E N 0.209 120.411 120.200 0.004 0.000 2.479 127 E HA 0.173 4.522 4.350 -0.001 0.000 0.193 127 E C 0.718 177.098 176.600 -0.367 0.000 1.049 127 E CA 0.318 56.672 56.400 -0.077 0.000 0.870 127 E CB 0.372 30.034 29.700 -0.063 0.000 0.944 127 E HN 0.477 nan 8.360 nan 0.000 0.492 128 G N 2.560 110.861 108.800 -0.832 0.000 2.159 128 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.256 128 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.256 128 G C 0.148 174.645 174.900 -0.672 0.000 0.977 128 G CA -0.120 44.049 45.100 -1.551 0.000 0.652 128 G HN 0.174 nan 8.290 nan 0.000 0.531 129 R N 0.639 120.908 120.500 -0.385 0.000 2.298 129 R HA 0.476 4.816 4.340 -0.001 0.000 0.310 129 R C 1.137 177.293 176.300 -0.239 0.000 1.068 129 R CA 0.147 56.100 56.100 -0.245 0.000 0.957 129 R CB 0.884 31.085 30.300 -0.166 0.000 1.003 129 R HN 0.294 nan 8.270 nan 0.000 0.454 130 G N 2.979 111.657 108.800 -0.204 0.000 2.380 130 G HA2 0.123 4.083 3.960 -0.001 0.000 0.242 130 G HA3 0.123 4.083 3.960 -0.001 0.000 0.242 130 G C -0.224 174.517 174.900 -0.265 0.000 1.298 130 G CA -0.333 44.641 45.100 -0.209 0.000 0.878 130 G HN 0.335 nan 8.290 nan 0.000 0.542 131 R N 0.284 120.525 120.500 -0.432 0.000 2.808 131 R HA 0.656 4.996 4.340 -0.001 0.000 0.272 131 R C -1.095 174.969 176.300 -0.393 0.000 0.995 131 R CA -1.018 54.781 56.100 -0.502 0.000 0.917 131 R CB 1.875 31.638 30.300 -0.894 0.000 1.217 131 R HN 0.351 nan 8.270 nan 0.000 0.471 132 V N 2.025 121.849 119.914 -0.150 0.000 2.709 132 V HA 0.607 4.726 4.120 -0.001 0.000 0.308 132 V C -1.026 175.140 176.094 0.120 0.000 1.062 132 V CA -0.875 61.438 62.300 0.022 0.000 0.901 132 V CB 2.195 34.024 31.823 0.010 0.000 1.003 132 V HN 0.566 nan 8.190 nan 0.000 0.425 133 L N 3.333 124.677 121.223 0.202 0.000 2.445 133 L HA 0.684 5.023 4.340 -0.001 0.000 0.262 133 L C -0.721 176.178 176.870 0.049 0.000 0.974 133 L CA 0.005 54.934 54.840 0.150 0.000 0.822 133 L CB 2.409 44.596 42.059 0.214 0.000 1.339 133 L HN 0.737 nan 8.230 nan 0.000 0.409 134 E N 4.726 124.929 120.200 0.006 0.000 2.187 134 E HA 0.670 5.020 4.350 -0.001 0.000 0.268 134 E C -1.472 175.081 176.600 -0.079 0.000 0.896 134 E CA -0.636 55.755 56.400 -0.014 0.000 0.766 134 E CB 2.280 31.994 29.700 0.023 0.000 1.142 134 E HN 0.501 nan 8.360 nan 0.000 0.408 135 L N 2.139 123.289 121.223 -0.122 0.000 2.371 135 L HA 0.485 4.825 4.340 -0.001 0.000 0.262 135 L C -0.489 176.327 176.870 -0.090 0.000 1.006 135 L CA -0.813 53.924 54.840 -0.172 0.000 0.818 135 L CB 2.132 43.959 42.059 -0.386 0.000 1.354 135 L HN 0.604 nan 8.230 nan 0.000 0.415 136 E N 0.319 120.483 120.200 -0.059 0.000 2.369 136 E HA 0.774 5.124 4.350 -0.001 0.000 0.270 136 E C 0.099 176.695 176.600 -0.007 0.000 0.909 136 E CA -0.522 55.865 56.400 -0.022 0.000 0.775 136 E CB 2.146 31.849 29.700 0.005 0.000 1.270 136 E HN 0.722 nan 8.360 nan 0.000 0.445 137 G N 1.017 109.822 108.800 0.007 0.000 2.550 137 G HA2 -0.444 3.515 3.960 -0.001 0.000 0.277 137 G HA3 -0.444 3.515 3.960 -0.001 0.000 0.277 137 G C 0.412 175.352 174.900 0.068 0.000 1.190 137 G CA 0.606 45.734 45.100 0.047 0.000 0.971 137 G HN 0.730 nan 8.290 nan 0.000 0.559 138 Y N 0.481 120.776 120.300 -0.009 0.000 2.114 138 Y HA -0.132 4.418 4.550 -0.001 0.000 0.282 138 Y C 3.239 179.140 175.900 0.003 0.000 1.165 138 Y CA 3.195 61.295 58.100 -0.001 0.000 1.148 138 Y CB -0.236 38.230 38.460 0.010 0.000 0.972 138 Y HN 0.321 nan 8.280 nan 0.000 0.504 139 M N -0.575 119.024 119.600 -0.003 0.000 2.319 139 M HA -0.061 4.418 4.480 -0.001 0.000 0.265 139 M C 2.401 178.597 176.300 -0.173 0.000 1.068 139 M CA 1.358 56.599 55.300 -0.098 0.000 1.118 139 M CB -1.721 30.855 32.600 -0.041 0.000 1.395 139 M HN 0.425 nan 8.290 nan 0.000 0.435 140 A N -0.026 122.700 122.820 -0.155 0.000 1.930 140 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 140 A C 2.369 179.900 177.584 -0.088 0.000 1.175 140 A CA 1.751 53.707 52.037 -0.137 0.000 0.627 140 A CB -0.651 18.288 19.000 -0.101 0.000 0.815 140 A HN 0.493 nan 8.150 nan 0.000 0.443 141 R N -0.374 120.051 120.500 -0.125 0.000 2.075 141 R HA -0.065 4.274 4.340 -0.001 0.000 0.232 141 R C 1.853 178.052 176.300 -0.168 0.000 1.126 141 R CA 1.658 57.677 56.100 -0.135 0.000 0.963 141 R CB -0.408 29.800 30.300 -0.152 0.000 0.858 141 R HN 0.257 nan 8.270 nan 0.000 0.435 142 V N 0.874 120.626 119.914 -0.270 0.000 2.295 142 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 142 V C 2.119 178.132 176.094 -0.134 0.000 1.049 142 V CA 1.783 63.932 62.300 -0.251 0.000 1.024 142 V CB -0.627 31.046 31.823 -0.249 0.000 0.648 142 V HN 0.232 nan 8.190 nan 0.000 0.447 143 F N 0.486 120.270 119.950 -0.277 0.000 2.134 143 F HA -0.194 4.332 4.527 -0.001 0.000 0.299 143 F C 2.603 178.216 175.800 -0.312 0.000 1.097 143 F CA 1.589 59.412 58.000 -0.295 0.000 1.264 143 F CB -0.828 38.086 39.000 -0.143 0.000 1.001 143 F HN 0.186 nan 8.300 nan 0.000 0.479 144 Q N -1.279 118.506 119.800 -0.026 0.000 2.061 144 Q HA -0.274 4.065 4.340 -0.001 0.000 0.204 144 Q C 2.113 178.025 176.000 -0.145 0.000 0.984 144 Q CA 1.989 57.743 55.803 -0.083 0.000 0.846 144 Q CB -0.535 28.163 28.738 -0.067 0.000 0.902 144 Q HN 0.576 nan 8.270 nan 0.000 0.421 145 H N 0.215 119.126 119.070 -0.266 0.000 2.353 145 H HA -0.120 4.435 4.556 -0.001 0.000 0.300 145 H C 1.797 176.861 175.328 -0.440 0.000 1.090 145 H CA 1.345 57.201 56.048 -0.320 0.000 1.327 145 H CB 0.436 30.039 29.762 -0.264 0.000 1.383 145 H HN 0.136 nan 8.280 nan 0.000 0.508 146 E N 0.537 120.542 120.200 -0.324 0.000 2.072 146 E HA -0.111 4.239 4.350 -0.001 0.000 0.190 146 E C 2.487 178.774 176.600 -0.520 0.000 0.982 146 E CA 0.866 56.937 56.400 -0.548 0.000 0.803 146 E CB -0.089 28.747 29.700 -1.440 0.000 0.755 146 E HN 0.629 nan 8.360 nan 0.000 0.453 147 I N 1.592 121.846 120.570 -0.527 0.000 2.286 147 I HA -0.251 3.918 4.170 -0.001 0.000 0.248 147 I C 1.837 177.864 176.117 -0.149 0.000 1.115 147 I CA 1.039 62.209 61.300 -0.216 0.000 1.392 147 I CB -0.239 37.699 38.000 -0.103 0.000 1.065 147 I HN -0.059 nan 8.210 nan 0.000 0.418 148 D N 0.118 120.385 120.400 -0.223 0.000 2.149 148 D HA -0.207 4.433 4.640 -0.001 0.000 0.198 148 D C 2.120 178.290 176.300 -0.215 0.000 0.990 148 D CA 1.256 55.110 54.000 -0.243 0.000 0.839 148 D CB -0.331 40.254 40.800 -0.358 0.000 0.948 148 D HN 0.363 nan 8.370 nan 0.000 0.460 149 H N 0.051 119.031 119.070 -0.149 0.000 2.387 149 H HA -0.044 4.511 4.556 -0.001 0.000 0.299 149 H C 2.193 177.474 175.328 -0.077 0.000 1.099 149 H CA 0.706 56.690 56.048 -0.107 0.000 1.315 149 H CB -0.248 29.465 29.762 -0.081 0.000 1.380 149 H HN 0.242 nan 8.280 nan 0.000 0.513 150 L N 0.216 121.474 121.223 0.059 0.000 2.376 150 L HA -0.080 4.260 4.340 -0.001 0.000 0.219 150 L C 0.945 177.818 176.870 0.005 0.000 1.133 150 L CA 0.711 55.572 54.840 0.035 0.000 0.816 150 L CB -0.072 42.017 42.059 0.051 0.000 0.933 150 L HN 0.032 nan 8.230 nan 0.000 0.449 151 D N 0.166 120.554 120.400 -0.021 0.000 2.363 151 D HA 0.141 4.780 4.640 -0.001 0.000 0.214 151 D C 1.462 177.735 176.300 -0.046 0.000 1.093 151 D CA 0.732 54.711 54.000 -0.036 0.000 0.837 151 D CB 0.785 41.554 40.800 -0.052 0.000 0.948 151 D HN 0.286 nan 8.370 nan 0.000 0.507 152 G N 1.391 110.171 108.800 -0.034 0.000 2.160 152 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.244 152 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.244 152 G C 0.191 175.045 174.900 -0.077 0.000 1.022 152 G CA -0.127 44.953 45.100 -0.034 0.000 0.741 152 G HN 0.357 nan 8.290 nan 0.000 0.508 153 I N 0.086 120.575 120.570 -0.135 0.000 2.493 153 I HA 0.625 4.794 4.170 -0.001 0.000 0.298 153 I C 0.558 176.458 176.117 -0.363 0.000 0.998 153 I CA -1.080 60.075 61.300 -0.241 0.000 1.137 153 I CB 1.661 39.516 38.000 -0.242 0.000 1.310 153 I HN -0.035 nan 8.210 nan 0.000 0.445 154 L N 4.213 125.129 121.223 -0.513 0.000 2.319 154 L HA 0.399 4.738 4.340 -0.001 0.000 0.267 154 L C 0.755 177.112 176.870 -0.855 0.000 1.011 154 L CA -0.748 53.691 54.840 -0.669 0.000 0.818 154 L CB 1.576 43.221 42.059 -0.691 0.000 1.316 154 L HN 0.641 nan 8.230 nan 0.000 0.432 155 F N 0.308 119.844 119.950 -0.691 0.000 2.202 155 F HA -0.204 4.323 4.527 -0.001 0.000 0.301 155 F C 1.929 177.444 175.800 -0.475 0.000 1.082 155 F CA 0.873 58.541 58.000 -0.554 0.000 1.313 155 F CB -0.971 37.772 39.000 -0.428 0.000 1.024 155 F HN 0.408 nan 8.300 nan 0.000 0.495 156 F N 1.010 120.360 119.950 -1.000 0.000 2.365 156 F HA 0.077 4.604 4.527 -0.000 0.000 0.300 156 F C 1.768 177.347 175.800 -0.369 0.000 1.090 156 F CA 0.833 58.356 58.000 -0.795 0.000 1.408 156 F CB -1.563 36.707 39.000 -1.216 0.000 1.060 156 F HN 0.082 nan 8.300 nan 0.000 0.534 157 E N 0.404 120.227 120.200 -0.628 0.000 2.347 157 E HA -0.068 4.282 4.350 -0.001 0.000 0.196 157 E C 1.897 178.384 176.600 -0.188 0.000 1.008 157 E CA 0.258 56.466 56.400 -0.320 0.000 0.852 157 E CB -0.130 29.331 29.700 -0.399 0.000 0.783 157 E HN 0.315 nan 8.360 nan 0.000 0.505 158 R N 0.314 120.698 120.500 -0.194 0.000 2.276 158 R HA 0.082 4.422 4.340 -0.001 0.000 0.203 158 R C 0.595 176.859 176.300 -0.059 0.000 1.017 158 R CA 0.247 56.278 56.100 -0.115 0.000 1.010 158 R CB -0.221 30.013 30.300 -0.111 0.000 0.900 158 R HN 0.190 nan 8.270 nan 0.000 0.469 159 L N 2.628 123.825 121.223 -0.043 0.000 2.397 159 L HA 0.172 4.512 4.340 -0.001 0.000 0.271 159 L C -1.943 174.930 176.870 0.006 0.000 1.148 159 L CA -1.888 52.951 54.840 -0.002 0.000 0.825 159 L CB 0.161 42.232 42.059 0.020 0.000 1.117 159 L HN -0.216 nan 8.230 nan 0.000 0.456 160 P HA -0.052 nan 4.420 nan 0.000 0.266 160 P C 0.328 177.644 177.300 0.026 0.000 1.193 160 P CA -0.072 63.036 63.100 0.014 0.000 0.770 160 P CB 0.550 32.259 31.700 0.015 0.000 0.836 161 K N 4.200 124.614 120.400 0.023 0.000 2.034 161 K HA -0.201 4.119 4.320 -0.001 0.000 0.214 161 K C -0.936 175.687 176.600 0.039 0.000 1.051 161 K CA 2.284 58.589 56.287 0.031 0.000 0.931 161 K CB -1.499 31.015 32.500 0.022 0.000 0.715 161 K HN 0.372 nan 8.250 nan 0.000 0.446 162 P HA -0.148 nan 4.420 nan 0.000 0.216 162 P C 0.514 177.845 177.300 0.052 0.000 1.150 162 P CA 1.563 64.685 63.100 0.036 0.000 0.837 162 P CB 0.040 31.758 31.700 0.029 0.000 0.786 163 K N -0.657 119.779 120.400 0.059 0.000 2.103 163 K HA -0.068 4.251 4.320 -0.001 0.000 0.204 163 K C 2.364 179.035 176.600 0.119 0.000 1.052 163 K CA 0.798 57.135 56.287 0.083 0.000 0.945 163 K CB -0.227 32.317 32.500 0.073 0.000 0.722 163 K HN -0.015 nan 8.250 nan 0.000 0.443 164 R N 1.845 122.405 120.500 0.100 0.000 2.073 164 R HA -0.164 4.175 4.340 -0.001 0.000 0.234 164 R C 1.763 178.144 176.300 0.135 0.000 1.134 164 R CA 1.701 57.880 56.100 0.132 0.000 0.952 164 R CB 0.032 30.401 30.300 0.116 0.000 0.850 164 R HN 0.213 nan 8.270 nan 0.000 0.433 165 E N -0.170 120.082 120.200 0.087 0.000 2.110 165 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 165 E C 1.948 178.575 176.600 0.044 0.000 0.988 165 E CA 1.120 57.552 56.400 0.054 0.000 0.804 165 E CB -0.101 29.620 29.700 0.036 0.000 0.745 165 E HN 0.487 nan 8.360 nan 0.000 0.458 166 A N 0.957 123.816 122.820 0.065 0.000 1.933 166 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 166 A C 1.963 179.576 177.584 0.049 0.000 1.175 166 A CA 1.027 53.093 52.037 0.049 0.000 0.628 166 A CB -0.679 18.359 19.000 0.064 0.000 0.814 166 A HN 0.353 nan 8.150 nan 0.000 0.444 167 F N 0.527 120.450 119.950 -0.044 0.000 2.102 167 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 167 F C 1.852 177.546 175.800 -0.176 0.000 1.105 167 F CA 1.745 59.699 58.000 -0.077 0.000 1.239 167 F CB -0.198 38.773 39.000 -0.049 0.000 0.991 167 F HN 0.133 nan 8.300 nan 0.000 0.474 168 L N -0.005 121.169 121.223 -0.082 0.000 2.093 168 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 168 L C 2.418 179.145 176.870 -0.238 0.000 1.085 168 L CA 1.532 56.222 54.840 -0.250 0.000 0.755 168 L CB -0.720 41.251 42.059 -0.146 0.000 0.904 168 L HN 0.165 nan 8.230 nan 0.000 0.435 169 E N 0.659 120.770 120.200 -0.148 0.000 2.047 169 E HA -0.185 4.165 4.350 -0.001 0.000 0.191 169 E C 2.172 178.674 176.600 -0.162 0.000 0.987 169 E CA 1.546 57.871 56.400 -0.124 0.000 0.799 169 E CB -0.167 29.491 29.700 -0.070 0.000 0.752 169 E HN 0.330 nan 8.360 nan 0.000 0.449 170 A N 0.567 123.279 122.820 -0.182 0.000 1.940 170 A HA -0.151 4.169 4.320 -0.001 0.000 0.219 170 A C 1.654 179.085 177.584 -0.254 0.000 1.176 170 A CA 1.726 53.652 52.037 -0.185 0.000 0.631 170 A CB -0.429 18.476 19.000 -0.159 0.000 0.814 170 A HN 0.286 nan 8.150 nan 0.000 0.446 171 N N -0.577 117.882 118.700 -0.401 0.000 2.251 171 N HA 0.015 4.754 4.740 -0.001 0.000 0.217 171 N C 1.360 176.648 175.510 -0.369 0.000 1.124 171 N CA 0.466 53.252 53.050 -0.438 0.000 0.843 171 N CB 0.107 38.166 38.487 -0.715 0.000 1.024 171 N HN 0.734 nan 8.380 nan 0.000 0.501 172 R N 0.661 120.994 120.500 -0.278 0.000 2.103 172 R HA -0.077 4.263 4.340 -0.001 0.000 0.242 172 R C 1.843 178.021 176.300 -0.203 0.000 1.142 172 R CA 1.691 57.661 56.100 -0.216 0.000 0.960 172 R CB -0.514 29.698 30.300 -0.147 0.000 0.858 172 R HN 0.015 nan 8.270 nan 0.000 0.439 173 A N 1.453 124.156 122.820 -0.196 0.000 1.898 173 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 173 A C 2.075 179.501 177.584 -0.263 0.000 1.181 173 A CA 1.276 53.205 52.037 -0.180 0.000 0.620 173 A CB -0.258 18.658 19.000 -0.139 0.000 0.819 173 A HN 0.329 nan 8.150 nan 0.000 0.442 174 E N 0.104 120.090 120.200 -0.357 0.000 2.106 174 E HA -0.126 4.224 4.350 -0.001 0.000 0.192 174 E C 2.053 178.078 176.600 -0.958 0.000 0.984 174 E CA 0.884 56.906 56.400 -0.630 0.000 0.806 174 E CB -0.397 28.962 29.700 -0.569 0.000 0.750 174 E HN 0.672 nan 8.360 nan 0.000 0.458 175 L N 0.257 121.132 121.223 -0.579 0.000 2.046 175 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 175 L C 2.552 179.393 176.870 -0.048 0.000 1.077 175 L CA 0.680 55.329 54.840 -0.317 0.000 0.747 175 L CB -0.483 41.419 42.059 -0.262 0.000 0.896 175 L HN -0.018 nan 8.230 nan 0.000 0.432 176 V N -0.119 119.730 119.914 -0.109 0.000 2.343 176 V HA -0.307 3.812 4.120 -0.001 0.000 0.247 176 V C 2.711 178.782 176.094 -0.038 0.000 1.051 176 V CA 1.911 64.188 62.300 -0.037 0.000 1.036 176 V CB -0.654 31.132 31.823 -0.062 0.000 0.654 176 V HN 0.464 nan 8.190 nan 0.000 0.451 177 R N -0.657 119.756 120.500 -0.145 0.000 2.073 177 R HA -0.163 4.176 4.340 -0.001 0.000 0.234 177 R C 2.314 178.656 176.300 0.071 0.000 1.134 177 R CA 1.880 57.927 56.100 -0.089 0.000 0.952 177 R CB -0.310 29.876 30.300 -0.190 0.000 0.850 177 R HN 0.413 nan 8.270 nan 0.000 0.433 178 F N 1.504 121.508 119.950 0.090 0.000 2.095 178 F HA -0.182 4.344 4.527 -0.001 0.000 0.298 178 F C 2.505 178.371 175.800 0.111 0.000 1.104 178 F CA 1.219 59.294 58.000 0.125 0.000 1.232 178 F CB -1.115 38.013 39.000 0.213 0.000 0.987 178 F HN 0.129 nan 8.300 nan 0.000 0.475 179 Q N -0.056 119.925 119.800 0.302 0.000 2.084 179 Q HA -0.214 4.125 4.340 -0.001 0.000 0.202 179 Q C 2.149 178.196 176.000 0.079 0.000 0.978 179 Q CA 1.455 57.334 55.803 0.127 0.000 0.844 179 Q CB -0.187 28.589 28.738 0.062 0.000 0.898 179 Q HN 0.158 nan 8.270 nan 0.000 0.426 180 K N 1.005 121.452 120.400 0.078 0.000 2.026 180 K HA -0.156 4.164 4.320 -0.001 0.000 0.208 180 K C 1.721 178.358 176.600 0.063 0.000 1.048 180 K CA 1.251 57.569 56.287 0.052 0.000 0.929 180 K CB -0.279 32.244 32.500 0.038 0.000 0.713 180 K HN 0.234 nan 8.250 nan 0.000 0.439 181 E N 0.146 120.405 120.200 0.099 0.000 2.150 181 E HA -0.043 4.306 4.350 -0.001 0.000 0.193 181 E C 0.437 177.082 176.600 0.075 0.000 0.985 181 E CA 0.419 56.875 56.400 0.094 0.000 0.814 181 E CB 0.069 29.850 29.700 0.135 0.000 0.752 181 E HN 0.281 nan 8.360 nan 0.000 0.466 182 A N 0.000 122.868 122.820 0.081 0.000 2.254 182 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 182 A CA 0.000 52.066 52.037 0.048 0.000 0.836 182 A CB 0.000 19.023 19.000 0.039 0.000 0.831 182 A HN 0.000 nan 8.150 nan 0.000 0.486