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 1d8l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIGRLRGIII EKQPPLVLIE VGGVGYEVHM PMTCFYELPE AGQEAIVFTH DATA SEQUENCE FVVREDAQLL YGFNNKQERT LFKELIKTNG VGPKLALAIL SGMSAQQFVN DATA SEQUENCE AVEREEVGAL VKLPGIGKKT AERLIVEMKD RFKGLHGDLF 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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.366 55.300 0.111 0.000 0.988 1 M CB 0.000 32.662 32.600 0.103 0.000 1.302 2 I N 2.853 123.365 120.570 -0.097 0.000 2.297 2 I HA 0.443 4.613 4.170 0.001 0.000 0.291 2 I C 1.176 177.258 176.117 -0.058 0.000 1.033 2 I CA -0.104 61.084 61.300 -0.186 0.000 1.253 2 I CB 1.457 39.194 38.000 -0.440 0.000 1.396 2 I HN 0.475 nan 8.210 nan 0.000 0.476 3 G N 6.214 115.009 108.800 -0.009 0.000 2.796 3 G HA2 0.138 4.099 3.960 0.001 0.000 0.210 3 G HA3 0.138 4.099 3.960 0.001 0.000 0.210 3 G C 0.622 175.560 174.900 0.063 0.000 1.146 3 G CA 0.018 45.167 45.100 0.083 0.000 0.779 3 G HN 0.529 nan 8.290 nan 0.000 0.535 4 R N -0.828 119.630 120.500 -0.069 0.000 2.604 4 R HA 0.508 4.849 4.340 0.001 0.000 0.261 4 R C -2.034 174.130 176.300 -0.226 0.000 1.080 4 R CA -0.618 55.371 56.100 -0.184 0.000 0.917 4 R CB 1.128 31.293 30.300 -0.224 0.000 1.252 4 R HN 0.042 nan 8.270 nan 0.000 0.456 5 L N 3.214 124.281 121.223 -0.261 0.000 2.385 5 L HA 0.624 4.964 4.340 0.001 0.000 0.273 5 L C -0.512 176.239 176.870 -0.199 0.000 0.990 5 L CA -0.804 53.899 54.840 -0.229 0.000 0.821 5 L CB 2.191 44.108 42.059 -0.236 0.000 1.279 5 L HN 0.505 nan 8.230 nan 0.000 0.412 6 R N 2.098 122.511 120.500 -0.144 0.000 2.483 6 R HA 0.767 5.108 4.340 0.001 0.000 0.303 6 R C -0.737 175.522 176.300 -0.070 0.000 0.987 6 R CA -0.244 55.788 56.100 -0.114 0.000 0.881 6 R CB 1.876 32.113 30.300 -0.105 0.000 1.177 6 R HN 0.834 nan 8.270 nan 0.000 0.451 7 G N 3.219 111.982 108.800 -0.062 0.000 2.490 7 G HA2 0.250 4.210 3.960 0.001 0.000 0.308 7 G HA3 0.250 4.210 3.960 0.001 0.000 0.308 7 G C -1.629 173.246 174.900 -0.042 0.000 1.286 7 G CA -0.719 44.359 45.100 -0.037 0.000 0.825 7 G HN 0.310 nan 8.290 nan 0.000 0.479 8 I N 1.382 121.933 120.570 -0.032 0.000 2.342 8 I HA 0.323 4.493 4.170 0.001 0.000 0.291 8 I C 0.718 176.811 176.117 -0.039 0.000 1.010 8 I CA -0.768 60.511 61.300 -0.035 0.000 1.308 8 I CB 0.894 38.878 38.000 -0.027 0.000 1.400 8 I HN 0.305 nan 8.210 nan 0.000 0.488 9 I N 6.743 127.284 120.570 -0.048 0.000 2.581 9 I HA -0.058 4.113 4.170 0.001 0.000 0.285 9 I C 1.344 177.438 176.117 -0.037 0.000 1.129 9 I CA 0.117 61.384 61.300 -0.055 0.000 1.397 9 I CB 0.833 38.790 38.000 -0.072 0.000 1.399 9 I HN 0.454 nan 8.210 nan 0.000 0.537 10 I N 5.125 125.676 120.570 -0.033 0.000 2.556 10 I HA 0.047 4.217 4.170 0.001 0.000 0.251 10 I C 1.004 177.113 176.117 -0.014 0.000 1.105 10 I CA 1.234 62.520 61.300 -0.024 0.000 1.436 10 I CB -0.475 37.508 38.000 -0.027 0.000 1.139 10 I HN 0.661 nan 8.210 nan 0.000 0.438 11 E N 0.710 120.904 120.200 -0.010 0.000 2.412 11 E HA 0.432 4.782 4.350 0.001 0.000 0.279 11 E C -1.151 175.473 176.600 0.040 0.000 0.984 11 E CA -0.851 55.557 56.400 0.013 0.000 0.788 11 E CB 2.076 31.783 29.700 0.011 0.000 1.277 11 E HN -0.052 nan 8.360 nan 0.000 0.455 12 K N 1.820 122.279 120.400 0.098 0.000 2.616 12 K HA 0.185 4.505 4.320 0.001 0.000 0.241 12 K C -1.310 175.435 176.600 0.242 0.000 0.961 12 K CA -0.476 55.965 56.287 0.256 0.000 0.942 12 K CB 1.612 34.296 32.500 0.306 0.000 1.153 12 K HN 0.531 nan 8.250 nan 0.000 0.452 13 Q N 1.179 121.071 119.800 0.152 0.000 2.607 13 Q HA 0.335 4.676 4.340 0.001 0.000 0.247 13 Q C -2.811 173.057 176.000 -0.219 0.000 1.033 13 Q CA -2.271 53.514 55.803 -0.031 0.000 0.769 13 Q CB 0.986 29.708 28.738 -0.025 0.000 1.169 13 Q HN 0.114 nan 8.270 nan 0.000 0.508 14 P HA -0.112 nan 4.420 nan 0.000 0.259 14 P C -1.855 175.214 177.300 -0.385 0.000 1.155 14 P CA -0.261 62.292 63.100 -0.910 0.000 0.759 14 P CB 0.336 31.480 31.700 -0.925 0.000 0.753 15 P HA 0.110 nan 4.420 nan 0.000 0.262 15 P C -0.160 177.101 177.300 -0.066 0.000 1.304 15 P CA 0.418 63.352 63.100 -0.278 0.000 0.859 15 P CB 0.632 32.292 31.700 -0.066 0.000 1.310 16 L N 0.587 121.761 121.223 -0.081 0.000 2.350 16 L HA 0.347 4.688 4.340 0.001 0.000 0.275 16 L C 0.033 177.028 176.870 0.208 0.000 1.099 16 L CA -0.713 54.103 54.840 -0.039 0.000 0.808 16 L CB 1.851 43.821 42.059 -0.148 0.000 1.149 16 L HN -0.258 nan 8.230 nan 0.000 0.442 17 V N 3.970 123.927 119.914 0.072 0.000 2.604 17 V HA 0.359 4.480 4.120 0.001 0.000 0.305 17 V C -0.408 175.658 176.094 -0.046 0.000 1.043 17 V CA -0.684 61.615 62.300 -0.002 0.000 0.888 17 V CB 2.246 33.957 31.823 -0.187 0.000 0.995 17 V HN 0.443 nan 8.190 nan 0.000 0.429 18 L N 6.004 127.206 121.223 -0.034 0.000 2.276 18 L HA 0.665 5.006 4.340 0.001 0.000 0.286 18 L C -0.657 176.193 176.870 -0.034 0.000 1.024 18 L CA 0.034 54.855 54.840 -0.033 0.000 0.826 18 L CB 0.913 42.955 42.059 -0.030 0.000 1.211 18 L HN 0.719 nan 8.230 nan 0.000 0.422 19 I N 3.914 124.474 120.570 -0.015 0.000 2.406 19 I HA 0.408 4.578 4.170 0.001 0.000 0.290 19 I C -0.652 175.479 176.117 0.023 0.000 0.999 19 I CA -0.380 60.913 61.300 -0.013 0.000 1.124 19 I CB 1.386 39.365 38.000 -0.034 0.000 1.289 19 I HN 0.666 nan 8.210 nan 0.000 0.441 20 E N 6.681 126.879 120.200 -0.003 0.000 2.146 20 E HA 0.410 4.761 4.350 0.001 0.000 0.282 20 E C -1.577 175.031 176.600 0.014 0.000 0.989 20 E CA -0.603 55.791 56.400 -0.010 0.000 0.799 20 E CB 1.534 31.214 29.700 -0.033 0.000 1.088 20 E HN 0.483 nan 8.360 nan 0.000 0.397 21 V N 5.190 125.133 119.914 0.049 0.000 2.325 21 V HA 0.456 4.577 4.120 0.001 0.000 0.280 21 V C 0.821 176.935 176.094 0.034 0.000 1.016 21 V CA 0.275 62.616 62.300 0.068 0.000 0.818 21 V CB 0.387 32.309 31.823 0.164 0.000 1.019 21 V HN 1.055 nan 8.190 nan 0.000 0.434 22 G N 5.005 113.807 108.800 0.004 0.000 2.559 22 G HA2 -0.135 3.826 3.960 0.001 0.000 0.282 22 G HA3 -0.135 3.826 3.960 0.001 0.000 0.282 22 G C 0.814 175.696 174.900 -0.029 0.000 1.177 22 G CA 0.338 45.432 45.100 -0.010 0.000 0.960 22 G HN 1.507 nan 8.290 nan 0.000 0.540 23 G N -0.731 108.040 108.800 -0.048 0.000 3.596 23 G HA2 0.529 4.489 3.960 0.001 0.000 0.274 23 G HA3 0.529 4.489 3.960 0.001 0.000 0.274 23 G C -0.074 174.762 174.900 -0.107 0.000 1.007 23 G CA 1.011 46.074 45.100 -0.063 0.000 0.825 23 G HN 1.239 nan 8.290 nan 0.000 0.508 24 V N 1.743 121.567 119.914 -0.150 0.000 2.348 24 V HA 0.577 4.697 4.120 0.001 0.000 0.270 24 V C 0.832 176.709 176.094 -0.362 0.000 1.037 24 V CA -0.610 61.504 62.300 -0.310 0.000 0.872 24 V CB 1.127 32.671 31.823 -0.466 0.000 1.002 24 V HN 0.191 nan 8.190 nan 0.000 0.464 25 G N 4.479 113.108 108.800 -0.285 0.000 2.365 25 G HA2 0.400 4.361 3.960 0.001 0.000 0.293 25 G HA3 0.400 4.361 3.960 0.001 0.000 0.293 25 G C -0.844 173.908 174.900 -0.246 0.000 1.128 25 G CA -0.106 44.879 45.100 -0.191 0.000 0.971 25 G HN 0.536 nan 8.290 nan 0.000 0.422 26 Y N 1.195 121.455 120.300 -0.067 0.000 2.313 26 Y HA 0.215 4.766 4.550 0.001 0.000 0.332 26 Y C 1.010 176.861 175.900 -0.082 0.000 1.071 26 Y CA -0.536 57.520 58.100 -0.074 0.000 1.169 26 Y CB 1.281 39.688 38.460 -0.089 0.000 1.192 26 Y HN 0.510 nan 8.280 nan 0.000 0.487 27 E N 3.152 123.401 120.200 0.082 0.000 2.194 27 E HA 0.389 4.740 4.350 0.001 0.000 0.284 27 E C -1.086 175.488 176.600 -0.045 0.000 1.035 27 E CA -0.477 55.908 56.400 -0.026 0.000 0.836 27 E CB 1.339 30.997 29.700 -0.070 0.000 1.070 27 E HN 0.251 nan 8.360 nan 0.000 0.401 28 V N 4.120 123.970 119.914 -0.106 0.000 2.495 28 V HA 0.180 4.301 4.120 0.001 0.000 0.298 28 V C -0.255 175.741 176.094 -0.163 0.000 1.031 28 V CA -0.847 61.387 62.300 -0.111 0.000 0.871 28 V CB 1.445 33.197 31.823 -0.120 0.000 0.988 28 V HN 0.680 nan 8.190 nan 0.000 0.432 29 H N 5.695 124.619 119.070 -0.245 0.000 2.519 29 H HA 0.620 5.176 4.556 0.001 0.000 0.316 29 H C -0.624 174.612 175.328 -0.152 0.000 1.065 29 H CA -0.395 55.550 56.048 -0.171 0.000 1.264 29 H CB 1.440 31.047 29.762 -0.258 0.000 1.413 29 H HN 0.500 nan 8.280 nan 0.000 0.465 30 M N 3.280 122.908 119.600 0.047 0.000 2.662 30 M HA 0.345 4.826 4.480 0.001 0.000 0.310 30 M C -2.581 173.751 176.300 0.054 0.000 1.204 30 M CA -2.202 53.050 55.300 -0.080 0.000 0.891 30 M CB 2.273 34.810 32.600 -0.105 0.000 1.732 30 M HN 0.302 nan 8.290 nan 0.000 0.467 31 P HA 0.093 nan 4.420 nan 0.000 0.268 31 P C 0.423 177.767 177.300 0.073 0.000 1.205 31 P CA -0.194 62.961 63.100 0.092 0.000 0.771 31 P CB 0.376 32.165 31.700 0.148 0.000 0.858 32 M N 1.820 121.429 119.600 0.014 0.000 2.108 32 M HA -0.155 4.325 4.480 0.001 0.000 0.257 32 M C 1.805 177.993 176.300 -0.186 0.000 1.071 32 M CA 2.479 57.712 55.300 -0.111 0.000 1.093 32 M CB -2.270 30.276 32.600 -0.090 0.000 1.345 32 M HN 0.445 nan 8.290 nan 0.000 0.403 33 T N -1.668 112.880 114.554 -0.011 0.000 2.720 33 T HA -0.178 4.173 4.350 0.001 0.000 0.268 33 T C 2.149 176.873 174.700 0.040 0.000 1.037 33 T CA 1.636 63.777 62.100 0.068 0.000 1.144 33 T CB -1.290 67.652 68.868 0.123 0.000 0.864 33 T HN 0.376 nan 8.240 nan 0.000 0.444 34 C N 0.473 119.799 119.300 0.043 0.000 2.413 34 C HA 0.028 4.489 4.460 0.001 0.000 0.277 34 C C 2.388 177.343 174.990 -0.057 0.000 1.265 34 C CA 0.175 59.207 59.018 0.023 0.000 1.752 34 C CB -1.864 25.889 27.740 0.022 0.000 1.998 34 C HN 0.517 nan 8.230 nan 0.000 0.489 35 F N -0.159 119.645 119.950 -0.244 0.000 2.192 35 F HA -0.186 4.342 4.527 0.001 0.000 0.301 35 F C 1.969 177.638 175.800 -0.218 0.000 1.079 35 F CA 1.774 59.592 58.000 -0.303 0.000 1.303 35 F CB -0.326 38.374 39.000 -0.500 0.000 1.024 35 F HN 0.333 nan 8.300 nan 0.000 0.494 36 Y N -1.289 119.115 120.300 0.174 0.000 2.523 36 Y HA 0.032 4.582 4.550 0.001 0.000 0.279 36 Y C 1.883 177.813 175.900 0.052 0.000 1.139 36 Y CA 0.228 58.394 58.100 0.109 0.000 1.296 36 Y CB -0.704 37.817 38.460 0.102 0.000 1.045 36 Y HN -0.031 nan 8.280 nan 0.000 0.538 37 E N 0.032 120.311 120.200 0.131 0.000 2.442 37 E HA 0.116 4.467 4.350 0.001 0.000 0.195 37 E C 0.108 176.716 176.600 0.015 0.000 1.030 37 E CA 0.131 56.576 56.400 0.074 0.000 0.869 37 E CB 0.025 29.763 29.700 0.064 0.000 0.857 37 E HN 0.291 nan 8.360 nan 0.000 0.505 38 L N 1.586 122.783 121.223 -0.043 0.000 2.436 38 L HA 0.244 4.585 4.340 0.001 0.000 0.265 38 L C -1.683 175.157 176.870 -0.049 0.000 1.168 38 L CA -1.983 52.799 54.840 -0.096 0.000 0.815 38 L CB 0.170 42.086 42.059 -0.239 0.000 1.109 38 L HN -0.023 nan 8.230 nan 0.000 0.462 39 P HA 0.047 nan 4.420 nan 0.000 0.285 39 P C -1.121 176.162 177.300 -0.027 0.000 1.282 39 P CA -0.481 62.601 63.100 -0.029 0.000 0.778 39 P CB 0.301 31.981 31.700 -0.034 0.000 1.222 40 E N -0.718 119.474 120.200 -0.014 0.000 2.250 40 E HA 0.595 4.945 4.350 0.001 0.000 0.269 40 E C -0.591 176.000 176.600 -0.015 0.000 1.018 40 E CA -1.300 55.097 56.400 -0.005 0.000 0.873 40 E CB 0.536 30.240 29.700 0.006 0.000 1.134 40 E HN 0.413 nan 8.360 nan 0.000 0.403 41 A N 1.077 123.893 122.820 -0.007 0.000 2.565 41 A HA 0.359 4.679 4.320 0.001 0.000 0.237 41 A C 1.309 178.885 177.584 -0.013 0.000 1.053 41 A CA 0.712 52.742 52.037 -0.012 0.000 0.755 41 A CB -1.012 17.988 19.000 -0.001 0.000 0.980 41 A HN 1.257 nan 8.150 nan 0.000 0.506 42 G N 0.733 109.522 108.800 -0.018 0.000 2.279 42 G HA2 -0.176 3.784 3.960 0.001 0.000 0.223 42 G HA3 -0.176 3.784 3.960 0.001 0.000 0.223 42 G C 0.261 175.149 174.900 -0.020 0.000 1.015 42 G CA 0.309 45.399 45.100 -0.016 0.000 0.621 42 G HN 0.887 nan 8.290 nan 0.000 0.506 43 Q N 0.985 120.772 119.800 -0.022 0.000 2.221 43 Q HA 0.513 4.854 4.340 0.001 0.000 0.242 43 Q C 0.193 176.173 176.000 -0.034 0.000 0.940 43 Q CA -0.439 55.349 55.803 -0.025 0.000 0.896 43 Q CB 1.393 30.118 28.738 -0.022 0.000 1.226 43 Q HN 0.679 nan 8.270 nan 0.000 0.463 44 E N 0.221 120.401 120.200 -0.034 0.000 2.338 44 E HA 0.453 4.803 4.350 0.001 0.000 0.272 44 E C -1.340 175.229 176.600 -0.052 0.000 1.029 44 E CA -0.310 56.065 56.400 -0.042 0.000 0.872 44 E CB 0.752 30.430 29.700 -0.037 0.000 1.015 44 E HN 0.566 nan 8.360 nan 0.000 0.417 45 A N 4.873 127.651 122.820 -0.069 0.000 2.454 45 A HA 0.613 4.933 4.320 0.001 0.000 0.302 45 A C -0.970 176.547 177.584 -0.111 0.000 1.079 45 A CA -0.783 51.202 52.037 -0.087 0.000 0.731 45 A CB 1.116 20.053 19.000 -0.105 0.000 1.299 45 A HN 0.672 nan 8.150 nan 0.000 0.413 46 I N 2.239 122.733 120.570 -0.128 0.000 2.410 46 I HA 0.469 4.639 4.170 0.001 0.000 0.286 46 I C -0.590 175.375 176.117 -0.254 0.000 1.009 46 I CA -0.877 60.300 61.300 -0.204 0.000 1.111 46 I CB 1.842 39.722 38.000 -0.200 0.000 1.262 46 I HN 0.549 nan 8.210 nan 0.000 0.443 47 V N 2.913 122.642 119.914 -0.309 0.000 2.604 47 V HA 0.580 4.701 4.120 0.001 0.000 0.305 47 V C -0.814 175.070 176.094 -0.349 0.000 1.043 47 V CA -0.729 61.424 62.300 -0.246 0.000 0.888 47 V CB 1.704 33.428 31.823 -0.165 0.000 0.995 47 V HN 0.402 nan 8.190 nan 0.000 0.429 48 F N 3.123 123.104 119.950 0.051 0.000 2.424 48 F HA 0.631 5.159 4.527 0.001 0.000 0.356 48 F C 1.209 177.109 175.800 0.167 0.000 1.110 48 F CA 0.042 58.108 58.000 0.110 0.000 1.161 48 F CB 1.653 40.742 39.000 0.147 0.000 1.115 48 F HN 0.835 nan 8.300 nan 0.000 0.507 49 T N -0.394 114.308 114.554 0.248 0.000 2.945 49 T HA 0.451 4.802 4.350 0.001 0.000 0.286 49 T C -1.225 173.695 174.700 0.367 0.000 1.025 49 T CA -0.735 61.491 62.100 0.209 0.000 1.039 49 T CB 1.586 70.468 68.868 0.022 0.000 1.068 49 T HN 0.617 nan 8.240 nan 0.000 0.497 50 H N 1.176 120.437 119.070 0.318 0.000 2.727 50 H HA 0.516 5.073 4.556 0.001 0.000 0.330 50 H C -1.827 173.751 175.328 0.416 0.000 0.986 50 H CA -1.348 54.928 56.048 0.381 0.000 1.251 50 H CB 0.619 30.676 29.762 0.491 0.000 1.493 50 H HN 0.580 nan 8.280 nan 0.000 0.515 51 F N 7.226 126.999 119.950 -0.295 0.000 2.421 51 F HA 0.329 4.857 4.527 0.001 0.000 0.358 51 F C -0.767 174.877 175.800 -0.260 0.000 1.115 51 F CA -0.920 56.964 58.000 -0.192 0.000 1.160 51 F CB 0.374 39.305 39.000 -0.114 0.000 1.123 51 F HN 0.386 nan 8.300 nan 0.000 0.508 52 V N 7.210 127.013 119.914 -0.185 0.000 2.370 52 V HA 0.717 4.838 4.120 0.001 0.000 0.283 52 V C -1.259 174.597 176.094 -0.396 0.000 1.023 52 V CA -0.482 61.697 62.300 -0.202 0.000 0.857 52 V CB 1.179 33.059 31.823 0.095 0.000 0.985 52 V HN 0.459 nan 8.190 nan 0.000 0.443 53 V N 8.021 127.675 119.914 -0.432 0.000 2.435 53 V HA 0.737 4.858 4.120 0.001 0.000 0.290 53 V C 0.276 176.267 176.094 -0.171 0.000 1.030 53 V CA -0.569 61.497 62.300 -0.390 0.000 0.881 53 V CB 1.525 33.089 31.823 -0.432 0.000 0.983 53 V HN 1.141 nan 8.190 nan 0.000 0.445 54 R N 2.472 122.905 120.500 -0.113 0.000 2.817 54 R HA 0.537 4.878 4.340 0.001 0.000 0.268 54 R C 0.441 176.718 176.300 -0.038 0.000 1.027 54 R CA -0.812 55.255 56.100 -0.056 0.000 0.928 54 R CB 1.860 32.142 30.300 -0.030 0.000 1.228 54 R HN 0.490 nan 8.270 nan 0.000 0.469 55 E N 0.500 120.687 120.200 -0.021 0.000 2.097 55 E HA -0.229 4.122 4.350 0.001 0.000 0.196 55 E C 0.627 177.225 176.600 -0.003 0.000 1.000 55 E CA 2.265 58.659 56.400 -0.011 0.000 0.804 55 E CB 0.124 29.820 29.700 -0.006 0.000 0.740 55 E HN 0.653 nan 8.360 nan 0.000 0.454 56 D N -1.504 118.896 120.400 -0.001 0.000 2.349 56 D HA 0.137 4.777 4.640 0.001 0.000 0.214 56 D C 0.047 176.354 176.300 0.011 0.000 1.063 56 D CA 0.149 54.153 54.000 0.007 0.000 0.847 56 D CB 0.735 41.540 40.800 0.009 0.000 0.933 56 D HN 0.054 nan 8.370 nan 0.000 0.513 57 A N 0.054 122.876 122.820 0.004 0.000 2.594 57 A HA 0.501 4.822 4.320 0.001 0.000 0.296 57 A C -1.605 175.975 177.584 -0.008 0.000 1.061 57 A CA -0.794 51.250 52.037 0.012 0.000 0.689 57 A CB 1.578 20.589 19.000 0.018 0.000 1.280 57 A HN 0.009 nan 8.150 nan 0.000 0.406 58 Q N 0.932 120.753 119.800 0.035 0.000 2.339 58 Q HA 0.642 4.983 4.340 0.001 0.000 0.268 58 Q C -1.514 174.568 176.000 0.137 0.000 1.027 58 Q CA -0.210 55.632 55.803 0.063 0.000 0.759 58 Q CB 1.984 30.852 28.738 0.217 0.000 1.244 58 Q HN 0.651 nan 8.270 nan 0.000 0.464 59 L N 2.311 123.584 121.223 0.084 0.000 2.354 59 L HA 0.568 4.908 4.340 0.001 0.000 0.269 59 L C -1.179 175.774 176.870 0.139 0.000 1.005 59 L CA -1.060 53.811 54.840 0.052 0.000 0.819 59 L CB 1.550 43.546 42.059 -0.105 0.000 1.311 59 L HN 0.306 nan 8.230 nan 0.000 0.423 60 L N 2.373 123.595 121.223 -0.001 0.000 2.333 60 L HA 0.477 4.817 4.340 0.001 0.000 0.280 60 L C -1.137 175.591 176.870 -0.237 0.000 1.004 60 L CA -0.396 54.449 54.840 0.007 0.000 0.820 60 L CB 1.188 43.248 42.059 0.001 0.000 1.247 60 L HN 0.283 nan 8.230 nan 0.000 0.416 61 Y N 1.803 122.115 120.300 0.020 0.000 2.328 61 Y HA 0.679 5.230 4.550 0.001 0.000 0.337 61 Y C 0.796 176.433 175.900 -0.439 0.000 0.966 61 Y CA -0.604 57.366 58.100 -0.217 0.000 1.136 61 Y CB 2.125 40.411 38.460 -0.290 0.000 1.170 61 Y HN 0.639 nan 8.280 nan 0.000 0.470 62 G N 3.023 111.487 108.800 -0.559 0.000 2.416 62 G HA2 0.686 4.646 3.960 0.001 0.000 0.329 62 G HA3 0.686 4.646 3.960 0.001 0.000 0.329 62 G C -1.648 172.630 174.900 -1.037 0.000 1.173 62 G CA -0.456 44.290 45.100 -0.591 0.000 0.929 62 G HN 0.371 nan 8.290 nan 0.000 0.475 63 F N -0.803 119.171 119.950 0.039 0.000 2.599 63 F HA 0.368 4.896 4.527 0.001 0.000 0.311 63 F C 0.927 176.805 175.800 0.130 0.000 1.076 63 F CA -1.032 57.006 58.000 0.063 0.000 0.937 63 F CB 2.351 41.391 39.000 0.067 0.000 1.282 63 F HN 0.466 nan 8.300 nan 0.000 0.460 64 N N 0.323 119.187 118.700 0.272 0.000 2.409 64 N HA -0.050 4.691 4.740 0.001 0.000 0.179 64 N C -0.609 175.094 175.510 0.321 0.000 1.032 64 N CA 0.587 53.770 53.050 0.222 0.000 0.898 64 N CB -0.016 38.548 38.487 0.127 0.000 0.971 64 N HN 0.683 nan 8.380 nan 0.000 0.441 65 N N -1.502 117.359 118.700 0.268 0.000 2.610 65 N HA 0.242 4.983 4.740 0.001 0.000 0.264 65 N C -0.528 174.871 175.510 -0.185 0.000 1.348 65 N CA -0.870 52.206 53.050 0.043 0.000 0.819 65 N CB 1.239 39.728 38.487 0.003 0.000 1.521 65 N HN -0.321 nan 8.380 nan 0.000 0.497 66 K N -0.348 119.727 120.400 -0.541 0.000 2.147 66 K HA -0.132 4.189 4.320 0.001 0.000 0.205 66 K C 1.210 177.663 176.600 -0.244 0.000 1.049 66 K CA 1.533 57.550 56.287 -0.451 0.000 0.936 66 K CB -0.147 32.062 32.500 -0.486 0.000 0.722 66 K HN 0.510 nan 8.250 nan 0.000 0.446 67 Q N 0.909 120.601 119.800 -0.180 0.000 2.084 67 Q HA -0.176 4.164 4.340 0.001 0.000 0.202 67 Q C 1.686 177.585 176.000 -0.168 0.000 0.978 67 Q CA 1.659 57.378 55.803 -0.140 0.000 0.844 67 Q CB -0.006 28.681 28.738 -0.085 0.000 0.898 67 Q HN 0.380 nan 8.270 nan 0.000 0.426 68 E N 0.176 120.277 120.200 -0.164 0.000 2.106 68 E HA -0.161 4.190 4.350 0.001 0.000 0.192 68 E C 1.994 178.218 176.600 -0.626 0.000 0.984 68 E CA 0.662 56.916 56.400 -0.244 0.000 0.806 68 E CB -0.115 29.554 29.700 -0.050 0.000 0.750 68 E HN 0.210 nan 8.360 nan 0.000 0.458 69 R N 0.629 120.731 120.500 -0.664 0.000 2.081 69 R HA -0.115 4.226 4.340 0.001 0.000 0.235 69 R C 2.088 178.162 176.300 -0.377 0.000 1.131 69 R CA 1.689 57.326 56.100 -0.771 0.000 0.960 69 R CB -0.138 30.030 30.300 -0.220 0.000 0.856 69 R HN 0.084 nan 8.270 nan 0.000 0.436 70 T N 1.492 115.890 114.554 -0.260 0.000 2.708 70 T HA -0.138 4.212 4.350 0.001 0.000 0.266 70 T C 1.629 176.224 174.700 -0.174 0.000 1.037 70 T CA 1.150 63.138 62.100 -0.186 0.000 1.146 70 T CB -0.196 68.568 68.868 -0.172 0.000 0.865 70 T HN 0.109 nan 8.240 nan 0.000 0.435 71 L N 0.654 121.766 121.223 -0.185 0.000 2.012 71 L HA 0.032 4.373 4.340 0.001 0.000 0.210 71 L C 2.009 178.782 176.870 -0.162 0.000 1.073 71 L CA 1.604 56.366 54.840 -0.130 0.000 0.748 71 L CB -0.844 41.137 42.059 -0.130 0.000 0.891 71 L HN 0.288 nan 8.230 nan 0.000 0.431 72 F N 0.298 120.017 119.950 -0.386 0.000 2.069 72 F HA -0.325 4.203 4.527 0.001 0.000 0.298 72 F C 2.436 178.060 175.800 -0.293 0.000 1.113 72 F CA 2.118 59.905 58.000 -0.354 0.000 1.214 72 F CB -0.146 38.543 39.000 -0.518 0.000 0.978 72 F HN -0.009 nan 8.300 nan 0.000 0.474 73 K N 0.033 120.253 120.400 -0.300 0.000 2.063 73 K HA -0.196 4.124 4.320 0.001 0.000 0.208 73 K C 1.991 178.406 176.600 -0.310 0.000 1.048 73 K CA 1.835 57.889 56.287 -0.388 0.000 0.928 73 K CB -0.168 32.160 32.500 -0.287 0.000 0.713 73 K HN 0.301 nan 8.250 nan 0.000 0.442 74 E N 0.450 120.527 120.200 -0.204 0.000 2.107 74 E HA -0.147 4.204 4.350 0.001 0.000 0.191 74 E C 2.075 178.589 176.600 -0.143 0.000 0.982 74 E CA 0.756 57.087 56.400 -0.115 0.000 0.809 74 E CB -0.197 29.509 29.700 0.010 0.000 0.756 74 E HN 0.141 nan 8.360 nan 0.000 0.459 75 L N 1.334 122.431 121.223 -0.209 0.000 2.013 75 L HA -0.176 4.164 4.340 0.001 0.000 0.212 75 L C 2.489 179.202 176.870 -0.263 0.000 1.073 75 L CA 1.492 56.197 54.840 -0.225 0.000 0.753 75 L CB -0.742 41.129 42.059 -0.314 0.000 0.890 75 L HN 0.227 nan 8.230 nan 0.000 0.432 76 I N -4.224 116.103 120.570 -0.405 0.000 3.444 76 I HA -0.124 4.047 4.170 0.001 0.000 0.287 76 I C 1.850 177.838 176.117 -0.214 0.000 1.302 76 I CA 0.826 61.913 61.300 -0.353 0.000 1.368 76 I CB -0.439 37.249 38.000 -0.521 0.000 1.048 76 I HN 0.127 nan 8.210 nan 0.000 0.487 77 K N 1.289 121.585 120.400 -0.174 0.000 2.365 77 K HA 0.045 4.365 4.320 0.001 0.000 0.197 77 K C 1.115 177.664 176.600 -0.086 0.000 1.042 77 K CA 0.788 57.009 56.287 -0.110 0.000 0.987 77 K CB 0.048 32.494 32.500 -0.089 0.000 0.779 77 K HN 0.555 nan 8.250 nan 0.000 0.484 78 T N -0.061 114.438 114.554 -0.092 0.000 2.910 78 T HA 0.152 4.502 4.350 0.001 0.000 0.293 78 T C -0.082 174.579 174.700 -0.064 0.000 1.015 78 T CA -0.892 61.166 62.100 -0.069 0.000 1.094 78 T CB 0.687 69.518 68.868 -0.062 0.000 0.968 78 T HN -0.030 nan 8.240 nan 0.000 0.521 79 N N 1.435 120.106 118.700 -0.050 0.000 2.513 79 N HA 0.481 5.221 4.740 0.001 0.000 0.268 79 N C 1.346 176.833 175.510 -0.039 0.000 1.180 79 N CA 0.747 53.771 53.050 -0.042 0.000 0.948 79 N CB 0.621 39.088 38.487 -0.033 0.000 1.083 79 N HN 1.087 nan 8.380 nan 0.000 0.455 80 G N 0.057 108.835 108.800 -0.037 0.000 2.175 80 G HA2 -0.245 3.716 3.960 0.001 0.000 0.244 80 G HA3 -0.245 3.716 3.960 0.001 0.000 0.244 80 G C -0.345 174.533 174.900 -0.036 0.000 0.982 80 G CA -0.024 45.058 45.100 -0.030 0.000 0.641 80 G HN 0.478 nan 8.290 nan 0.000 0.527 81 V N 1.516 121.397 119.914 -0.055 0.000 2.304 81 V HA 0.733 4.854 4.120 0.001 0.000 0.278 81 V C 0.953 176.983 176.094 -0.107 0.000 1.018 81 V CA -0.061 62.194 62.300 -0.075 0.000 0.814 81 V CB 0.909 32.678 31.823 -0.090 0.000 1.021 81 V HN 0.707 nan 8.190 nan 0.000 0.440 82 G N 4.765 113.512 108.800 -0.089 0.000 2.613 82 G HA2 0.554 4.514 3.960 0.001 0.000 0.303 82 G HA3 0.554 4.514 3.960 0.001 0.000 0.303 82 G C -1.842 172.974 174.900 -0.140 0.000 1.312 82 G CA -1.341 43.698 45.100 -0.102 0.000 1.036 82 G HN 0.495 nan 8.290 nan 0.000 0.513 83 P HA -0.091 nan 4.420 nan 0.000 0.215 83 P C 1.772 179.070 177.300 -0.003 0.000 1.153 83 P CA 1.277 64.277 63.100 -0.167 0.000 0.853 83 P CB 0.190 31.701 31.700 -0.315 0.000 0.788 84 K N -0.486 119.937 120.400 0.039 0.000 2.044 84 K HA -0.199 4.122 4.320 0.001 0.000 0.210 84 K C 2.011 178.652 176.600 0.068 0.000 1.049 84 K CA 1.500 57.839 56.287 0.087 0.000 0.927 84 K CB -0.777 31.765 32.500 0.070 0.000 0.713 84 K HN 0.027 nan 8.250 nan 0.000 0.443 85 L N 0.211 121.449 121.223 0.026 0.000 2.109 85 L HA -0.020 4.320 4.340 0.001 0.000 0.207 85 L C 2.144 179.021 176.870 0.011 0.000 1.086 85 L CA 1.584 56.433 54.840 0.015 0.000 0.760 85 L CB -0.276 41.777 42.059 -0.009 0.000 0.910 85 L HN 0.194 nan 8.230 nan 0.000 0.437 86 A N -0.532 122.279 122.820 -0.014 0.000 1.969 86 A HA -0.132 4.189 4.320 0.001 0.000 0.218 86 A C 2.217 179.886 177.584 0.141 0.000 1.169 86 A CA 1.483 53.510 52.037 -0.017 0.000 0.635 86 A CB -0.766 18.112 19.000 -0.204 0.000 0.810 86 A HN 0.467 nan 8.150 nan 0.000 0.445 87 L N -0.825 120.525 121.223 0.212 0.000 2.012 87 L HA -0.265 4.075 4.340 0.001 0.000 0.210 87 L C 3.130 180.078 176.870 0.130 0.000 1.073 87 L CA 1.432 56.399 54.840 0.211 0.000 0.748 87 L CB -0.678 41.504 42.059 0.205 0.000 0.891 87 L HN 0.486 nan 8.230 nan 0.000 0.431 88 A N 0.217 123.092 122.820 0.090 0.000 1.933 88 A HA -0.191 4.130 4.320 0.001 0.000 0.218 88 A C 2.134 179.750 177.584 0.054 0.000 1.175 88 A CA 1.440 53.517 52.037 0.067 0.000 0.628 88 A CB -0.640 18.392 19.000 0.054 0.000 0.814 88 A HN 0.394 nan 8.150 nan 0.000 0.444 89 I N -0.521 120.064 120.570 0.025 0.000 2.335 89 I HA -0.252 3.919 4.170 0.001 0.000 0.251 89 I C 1.759 177.867 176.117 -0.016 0.000 1.129 89 I CA 1.187 62.476 61.300 -0.019 0.000 1.402 89 I CB -0.225 37.684 38.000 -0.150 0.000 1.069 89 I HN 0.277 nan 8.210 nan 0.000 0.424 90 L N -1.513 119.724 121.223 0.024 0.000 2.585 90 L HA 0.121 4.461 4.340 0.001 0.000 0.226 90 L C 2.240 179.167 176.870 0.095 0.000 1.113 90 L CA 0.129 55.006 54.840 0.062 0.000 0.876 90 L CB -0.111 42.014 42.059 0.110 0.000 1.072 90 L HN -0.008 nan 8.230 nan 0.000 0.468 91 S N 0.238 115.992 115.700 0.090 0.000 2.387 91 S HA 0.053 4.523 4.470 0.001 0.000 0.221 91 S C 1.973 176.624 174.600 0.085 0.000 1.041 91 S CA 1.042 59.291 58.200 0.083 0.000 0.959 91 S CB -0.000 63.242 63.200 0.071 0.000 0.843 91 S HN 0.491 nan 8.310 nan 0.000 0.488 92 G N 1.451 110.298 108.800 0.079 0.000 2.464 92 G HA2 0.163 4.123 3.960 0.001 0.000 0.217 92 G HA3 0.163 4.123 3.960 0.001 0.000 0.217 92 G C 0.425 175.378 174.900 0.089 0.000 1.138 92 G CA 0.552 45.700 45.100 0.079 0.000 0.793 92 G HN 0.566 nan 8.290 nan 0.000 0.539 93 M N -0.982 118.675 119.600 0.096 0.000 2.465 93 M HA 0.561 5.041 4.480 0.001 0.000 0.284 93 M C -0.169 176.198 176.300 0.111 0.000 1.212 93 M CA -0.907 54.458 55.300 0.108 0.000 0.910 93 M CB 1.868 34.543 32.600 0.125 0.000 1.725 93 M HN -0.016 nan 8.290 nan 0.000 0.477 94 S N 1.835 117.603 115.700 0.113 0.000 2.598 94 S HA 0.464 4.934 4.470 0.001 0.000 0.256 94 S C 1.112 175.784 174.600 0.120 0.000 1.350 94 S CA 0.309 58.574 58.200 0.109 0.000 0.984 94 S CB 0.909 64.170 63.200 0.101 0.000 0.930 94 S HN 1.043 nan 8.310 nan 0.000 0.577 95 A N 0.680 123.560 122.820 0.101 0.000 1.873 95 A HA -0.036 4.285 4.320 0.001 0.000 0.215 95 A C 2.285 179.959 177.584 0.150 0.000 1.186 95 A CA 1.776 53.874 52.037 0.101 0.000 0.616 95 A CB -1.419 17.611 19.000 0.051 0.000 0.823 95 A HN 0.864 nan 8.150 nan 0.000 0.442 96 Q N 0.094 119.962 119.800 0.113 0.000 2.061 96 Q HA -0.230 4.110 4.340 0.001 0.000 0.204 96 Q C 2.185 178.259 176.000 0.123 0.000 0.984 96 Q CA 2.365 58.230 55.803 0.103 0.000 0.846 96 Q CB -0.475 28.311 28.738 0.080 0.000 0.902 96 Q HN 0.788 nan 8.270 nan 0.000 0.421 97 Q N -0.931 118.948 119.800 0.132 0.000 1.985 97 Q HA -0.221 4.120 4.340 0.001 0.000 0.207 97 Q C 1.947 178.042 176.000 0.158 0.000 0.996 97 Q CA 1.718 57.597 55.803 0.127 0.000 0.851 97 Q CB -0.645 28.169 28.738 0.127 0.000 0.921 97 Q HN 0.441 nan 8.270 nan 0.000 0.418 98 F N 1.458 121.449 119.950 0.068 0.000 2.085 98 F HA -0.294 4.234 4.527 0.001 0.000 0.299 98 F C 2.077 177.959 175.800 0.136 0.000 1.096 98 F CA 1.600 59.652 58.000 0.088 0.000 1.227 98 F CB -0.282 38.778 39.000 0.100 0.000 0.983 98 F HN -0.151 nan 8.300 nan 0.000 0.482 99 V N 0.726 120.772 119.914 0.220 0.000 2.515 99 V HA -0.297 3.823 4.120 0.001 0.000 0.250 99 V C 2.181 178.308 176.094 0.055 0.000 1.058 99 V CA 1.930 64.352 62.300 0.203 0.000 1.064 99 V CB -0.863 31.015 31.823 0.091 0.000 0.675 99 V HN 0.396 nan 8.190 nan 0.000 0.461 100 N N 0.859 119.567 118.700 0.013 0.000 2.106 100 N HA -0.119 4.622 4.740 0.001 0.000 0.188 100 N C 2.020 177.492 175.510 -0.065 0.000 1.029 100 N CA 1.716 54.758 53.050 -0.014 0.000 0.848 100 N CB -0.571 37.919 38.487 0.005 0.000 1.007 100 N HN 0.459 nan 8.380 nan 0.000 0.423 101 A N 0.972 123.731 122.820 -0.101 0.000 1.927 101 A HA -0.157 4.164 4.320 0.001 0.000 0.220 101 A C 2.508 179.961 177.584 -0.219 0.000 1.185 101 A CA 1.888 53.835 52.037 -0.150 0.000 0.639 101 A CB -0.895 18.004 19.000 -0.168 0.000 0.820 101 A HN 0.143 nan 8.150 nan 0.000 0.451 102 V N -0.178 119.536 119.914 -0.334 0.000 2.453 102 V HA -0.155 3.966 4.120 0.001 0.000 0.247 102 V C 2.441 178.406 176.094 -0.216 0.000 1.048 102 V CA 1.899 63.978 62.300 -0.367 0.000 1.049 102 V CB -0.698 30.743 31.823 -0.637 0.000 0.672 102 V HN 0.487 nan 8.190 nan 0.000 0.457 103 E N 0.745 120.872 120.200 -0.122 0.000 2.208 103 E HA -0.153 4.197 4.350 0.001 0.000 0.193 103 E C 2.380 178.936 176.600 -0.074 0.000 0.988 103 E CA 1.108 57.463 56.400 -0.076 0.000 0.828 103 E CB -0.142 29.534 29.700 -0.039 0.000 0.763 103 E HN 0.758 nan 8.360 nan 0.000 0.478 104 R N 0.490 120.945 120.500 -0.075 0.000 2.223 104 R HA 0.100 4.441 4.340 0.001 0.000 0.198 104 R C 0.329 176.588 176.300 -0.067 0.000 0.984 104 R CA 0.522 56.586 56.100 -0.059 0.000 1.018 104 R CB 0.097 30.370 30.300 -0.045 0.000 0.945 104 R HN -0.136 nan 8.270 nan 0.000 0.479 105 E N 0.829 120.973 120.200 -0.093 0.000 2.833 105 E HA -0.118 4.233 4.350 0.001 0.000 0.289 105 E C -1.152 175.403 176.600 -0.075 0.000 0.980 105 E CA 0.375 56.718 56.400 -0.095 0.000 0.897 105 E CB -0.918 28.735 29.700 -0.079 0.000 1.440 105 E HN 0.438 nan 8.360 nan 0.000 0.410 106 E N 1.039 121.196 120.200 -0.072 0.000 2.003 106 E HA 0.068 4.418 4.350 0.001 0.000 0.279 106 E C 0.800 177.371 176.600 -0.049 0.000 1.132 106 E CA 0.046 56.416 56.400 -0.050 0.000 0.888 106 E CB 1.514 31.192 29.700 -0.037 0.000 1.056 106 E HN 0.157 nan 8.360 nan 0.000 0.399 107 V N 4.236 124.125 119.914 -0.041 0.000 2.667 107 V HA -0.092 4.029 4.120 0.001 0.000 0.252 107 V C 1.774 177.859 176.094 -0.015 0.000 1.065 107 V CA 2.205 64.486 62.300 -0.032 0.000 1.083 107 V CB -0.027 31.778 31.823 -0.031 0.000 0.692 107 V HN 0.773 nan 8.190 nan 0.000 0.468 108 G N -0.324 108.469 108.800 -0.011 0.000 2.440 108 G HA2 -0.253 3.708 3.960 0.001 0.000 0.218 108 G HA3 -0.253 3.708 3.960 0.001 0.000 0.218 108 G C 1.777 176.681 174.900 0.008 0.000 1.154 108 G CA 1.061 46.160 45.100 -0.001 0.000 0.767 108 G HN 0.709 nan 8.290 nan 0.000 0.552 109 A N 0.910 123.735 122.820 0.008 0.000 1.873 109 A HA -0.013 4.307 4.320 0.001 0.000 0.218 109 A C 2.356 179.963 177.584 0.038 0.000 1.193 109 A CA 1.570 53.621 52.037 0.023 0.000 0.629 109 A CB -0.533 18.480 19.000 0.021 0.000 0.826 109 A HN 0.379 nan 8.150 nan 0.000 0.447 110 L N -0.668 120.578 121.223 0.038 0.000 2.552 110 L HA -0.007 4.334 4.340 0.001 0.000 0.227 110 L C 2.096 178.994 176.870 0.046 0.000 1.146 110 L CA 0.094 54.970 54.840 0.061 0.000 0.858 110 L CB -0.306 41.794 42.059 0.068 0.000 0.969 110 L HN 0.241 nan 8.230 nan 0.000 0.451 111 V N 0.554 120.486 119.914 0.029 0.000 2.951 111 V HA -0.159 3.962 4.120 0.001 0.000 0.255 111 V C 2.332 178.441 176.094 0.026 0.000 1.088 111 V CA 1.249 63.563 62.300 0.023 0.000 1.109 111 V CB -0.191 31.640 31.823 0.013 0.000 0.724 111 V HN 0.512 nan 8.190 nan 0.000 0.471 112 K N 0.044 120.462 120.400 0.030 0.000 2.097 112 K HA -0.038 4.283 4.320 0.001 0.000 0.205 112 K C 0.908 177.529 176.600 0.035 0.000 1.050 112 K CA 0.625 56.931 56.287 0.031 0.000 0.938 112 K CB -0.366 32.153 32.500 0.032 0.000 0.718 112 K HN 0.331 nan 8.250 nan 0.000 0.442 113 L N 2.807 124.056 121.223 0.043 0.000 2.489 113 L HA -0.001 4.340 4.340 0.001 0.000 0.285 113 L C -1.813 175.080 176.870 0.038 0.000 1.259 113 L CA -1.620 53.248 54.840 0.047 0.000 0.828 113 L CB -0.577 41.517 42.059 0.058 0.000 1.094 113 L HN 0.046 nan 8.230 nan 0.000 0.524 114 P HA -0.034 nan 4.420 nan 0.000 0.266 114 P C 0.237 177.554 177.300 0.028 0.000 1.195 114 P CA -0.051 63.068 63.100 0.032 0.000 0.768 114 P CB 0.213 31.934 31.700 0.034 0.000 0.838 115 G N 3.170 111.984 108.800 0.023 0.000 1.969 115 G HA2 -0.240 3.720 3.960 0.001 0.000 0.238 115 G HA3 -0.240 3.720 3.960 0.001 0.000 0.238 115 G C 0.840 175.750 174.900 0.017 0.000 0.690 115 G CA 0.390 45.501 45.100 0.018 0.000 0.979 115 G HN 0.690 nan 8.290 nan 0.000 0.375 116 I N 0.838 121.419 120.570 0.019 0.000 2.490 116 I HA 0.504 4.674 4.170 0.001 0.000 0.234 116 I C 1.135 177.258 176.117 0.010 0.000 1.066 116 I CA 1.331 62.641 61.300 0.018 0.000 1.405 116 I CB 0.428 38.444 38.000 0.027 0.000 1.191 116 I HN 0.674 nan 8.210 nan 0.000 0.433 117 G N 0.745 109.551 108.800 0.010 0.000 2.350 117 G HA2 -0.009 3.952 3.960 0.001 0.000 0.274 117 G HA3 -0.009 3.952 3.960 0.001 0.000 0.274 117 G C -0.474 174.428 174.900 0.003 0.000 1.621 117 G CA -0.335 44.767 45.100 0.004 0.000 0.935 117 G HN 0.231 nan 8.290 nan 0.000 0.694 118 K N 0.720 121.120 120.400 0.001 0.000 2.097 118 K HA 0.038 4.359 4.320 0.001 0.000 0.205 118 K C 2.366 178.962 176.600 -0.007 0.000 1.050 118 K CA 1.548 57.834 56.287 -0.002 0.000 0.938 118 K CB 0.049 32.548 32.500 -0.002 0.000 0.718 118 K HN 0.507 nan 8.250 nan 0.000 0.442 119 K N -0.063 120.331 120.400 -0.009 0.000 2.243 119 K HA -0.005 4.316 4.320 0.001 0.000 0.201 119 K C 2.120 178.710 176.600 -0.016 0.000 1.051 119 K CA 1.524 57.803 56.287 -0.013 0.000 0.970 119 K CB -0.059 32.433 32.500 -0.013 0.000 0.755 119 K HN 0.309 nan 8.250 nan 0.000 0.465 120 T N -0.442 114.105 114.554 -0.011 0.000 2.985 120 T HA 0.057 4.407 4.350 0.001 0.000 0.266 120 T C 2.170 176.866 174.700 -0.008 0.000 1.076 120 T CA 0.824 62.917 62.100 -0.011 0.000 1.135 120 T CB -0.020 68.844 68.868 -0.008 0.000 0.890 120 T HN 0.130 nan 8.240 nan 0.000 0.480 121 A N 2.272 125.090 122.820 -0.004 0.000 1.877 121 A HA -0.091 4.229 4.320 0.001 0.000 0.216 121 A C 2.420 179.990 177.584 -0.024 0.000 1.186 121 A CA 1.601 53.637 52.037 -0.002 0.000 0.620 121 A CB -0.587 18.413 19.000 0.000 0.000 0.822 121 A HN 0.626 nan 8.150 nan 0.000 0.443 122 E N 0.110 120.293 120.200 -0.028 0.000 2.058 122 E HA -0.222 4.128 4.350 0.001 0.000 0.194 122 E C 2.190 178.760 176.600 -0.051 0.000 0.997 122 E CA 1.246 57.621 56.400 -0.041 0.000 0.801 122 E CB -0.459 29.221 29.700 -0.034 0.000 0.746 122 E HN 0.606 nan 8.360 nan 0.000 0.450 123 R N 0.590 121.066 120.500 -0.041 0.000 2.096 123 R HA -0.118 4.223 4.340 0.001 0.000 0.240 123 R C 2.724 178.990 176.300 -0.057 0.000 1.139 123 R CA 1.165 57.238 56.100 -0.045 0.000 0.952 123 R CB -0.548 29.731 30.300 -0.034 0.000 0.854 123 R HN 0.160 nan 8.270 nan 0.000 0.436 124 L N 0.555 121.753 121.223 -0.042 0.000 1.971 124 L HA -0.261 4.079 4.340 0.001 0.000 0.215 124 L C 2.477 179.277 176.870 -0.118 0.000 1.072 124 L CA 1.618 56.435 54.840 -0.038 0.000 0.758 124 L CB -0.579 41.503 42.059 0.038 0.000 0.889 124 L HN 0.214 nan 8.230 nan 0.000 0.433 125 I N -0.927 119.557 120.570 -0.142 0.000 2.091 125 I HA -0.333 3.838 4.170 0.001 0.000 0.239 125 I C 2.489 178.485 176.117 -0.202 0.000 1.061 125 I CA 1.512 62.685 61.300 -0.212 0.000 1.317 125 I CB -0.736 37.163 38.000 -0.168 0.000 1.031 125 I HN 0.052 nan 8.210 nan 0.000 0.401 126 V N 0.698 120.529 119.914 -0.138 0.000 2.219 126 V HA -0.345 3.775 4.120 0.001 0.000 0.248 126 V C 2.506 178.518 176.094 -0.136 0.000 1.053 126 V CA 2.404 64.632 62.300 -0.120 0.000 1.009 126 V CB -0.782 30.991 31.823 -0.084 0.000 0.636 126 V HN 0.423 nan 8.190 nan 0.000 0.445 127 E N -0.981 119.145 120.200 -0.123 0.000 2.077 127 E HA -0.223 4.127 4.350 0.001 0.000 0.193 127 E C 2.283 178.780 176.600 -0.172 0.000 0.989 127 E CA 1.363 57.693 56.400 -0.118 0.000 0.800 127 E CB -0.127 29.521 29.700 -0.087 0.000 0.746 127 E HN 0.326 nan 8.360 nan 0.000 0.452 128 M N 1.163 120.608 119.600 -0.257 0.000 2.117 128 M HA -0.179 4.302 4.480 0.001 0.000 0.262 128 M C 2.085 177.984 176.300 -0.669 0.000 1.065 128 M CA 1.563 56.581 55.300 -0.469 0.000 1.114 128 M CB -0.871 31.356 32.600 -0.622 0.000 1.361 128 M HN 0.085 nan 8.290 nan 0.000 0.408 129 K N -0.483 119.607 120.400 -0.516 0.000 2.103 129 K HA -0.200 4.121 4.320 0.001 0.000 0.207 129 K C 1.228 177.735 176.600 -0.155 0.000 1.048 129 K CA 1.885 57.961 56.287 -0.352 0.000 0.930 129 K CB -0.671 31.690 32.500 -0.231 0.000 0.716 129 K HN 0.167 nan 8.250 nan 0.000 0.444 130 D N 1.203 121.527 120.400 -0.127 0.000 2.104 130 D HA -0.108 4.532 4.640 0.001 0.000 0.194 130 D C 2.126 178.418 176.300 -0.014 0.000 0.994 130 D CA 1.311 55.275 54.000 -0.059 0.000 0.830 130 D CB -0.090 40.675 40.800 -0.057 0.000 0.959 130 D HN 0.314 nan 8.370 nan 0.000 0.452 131 R N -0.522 119.973 120.500 -0.009 0.000 2.148 131 R HA -0.023 4.318 4.340 0.001 0.000 0.223 131 R C 1.874 178.293 176.300 0.199 0.000 1.088 131 R CA 0.400 56.540 56.100 0.068 0.000 0.985 131 R CB -0.222 30.118 30.300 0.066 0.000 0.880 131 R HN 0.175 nan 8.270 nan 0.000 0.451 132 F N 2.054 121.970 119.950 -0.055 0.000 2.365 132 F HA -0.115 4.413 4.527 0.001 0.000 0.300 132 F C 1.769 177.522 175.800 -0.078 0.000 1.090 132 F CA 1.093 59.051 58.000 -0.069 0.000 1.408 132 F CB -0.251 38.697 39.000 -0.087 0.000 1.060 132 F HN 0.006 nan 8.300 nan 0.000 0.534 133 K N -0.655 119.812 120.400 0.113 0.000 2.458 133 K HA 0.277 4.598 4.320 0.001 0.000 0.194 133 K C 0.984 177.602 176.600 0.030 0.000 1.024 133 K CA 0.571 56.882 56.287 0.041 0.000 1.108 133 K CB -0.312 32.203 32.500 0.025 0.000 0.846 133 K HN 0.056 nan 8.250 nan 0.000 0.518 134 G N 1.079 109.896 108.800 0.029 0.000 4.928 134 G HA2 0.587 4.548 3.960 0.001 0.000 0.321 134 G HA3 0.587 4.548 3.960 0.001 0.000 0.321 134 G C -1.068 173.815 174.900 -0.028 0.000 1.455 134 G CA -0.328 44.779 45.100 0.013 0.000 1.081 134 G HN 0.184 nan 8.290 nan 0.000 0.569 135 L N -0.171 121.025 121.223 -0.046 0.000 3.104 135 L HA 0.588 4.929 4.340 0.001 0.000 0.290 135 L C -1.302 175.507 176.870 -0.101 0.000 0.993 135 L CA -1.175 53.548 54.840 -0.195 0.000 1.016 135 L CB 2.083 44.000 42.059 -0.237 0.000 1.599 135 L HN 0.537 nan 8.230 nan 0.000 0.365 136 H N -0.720 118.354 119.070 0.006 0.000 3.037 136 H HA 0.835 5.392 4.556 0.001 0.000 0.355 136 H C -0.931 174.399 175.328 0.003 0.000 1.263 136 H CA -0.473 55.593 56.048 0.030 0.000 1.129 136 H CB 2.134 31.905 29.762 0.015 0.000 1.861 136 H HN 0.839 nan 8.280 nan 0.000 0.546 137 G N 0.613 109.516 108.800 0.171 0.000 2.328 137 G HA2 0.084 4.044 3.960 0.001 0.000 0.299 137 G HA3 0.084 4.044 3.960 0.001 0.000 0.299 137 G C -0.907 174.020 174.900 0.045 0.000 1.435 137 G CA -0.427 44.718 45.100 0.075 0.000 0.865 137 G HN 0.452 nan 8.290 nan 0.000 0.601 138 D N -0.325 120.077 120.400 0.004 0.000 2.144 138 D HA -0.056 4.585 4.640 0.001 0.000 0.200 138 D C 2.541 178.855 176.300 0.024 0.000 0.978 138 D CA 1.090 55.083 54.000 -0.011 0.000 0.833 138 D CB 0.115 40.902 40.800 -0.021 0.000 0.961 138 D HN 0.283 nan 8.370 nan 0.000 0.470 139 L N -0.489 120.752 121.223 0.029 0.000 2.093 139 L HA 0.059 4.400 4.340 0.001 0.000 0.208 139 L C 0.282 177.235 176.870 0.140 0.000 1.085 139 L CA 0.867 55.735 54.840 0.047 0.000 0.755 139 L CB -0.260 41.794 42.059 -0.008 0.000 0.904 139 L HN 0.030 nan 8.230 nan 0.000 0.435 140 F N 0.000 119.892 119.950 -0.097 0.000 2.286 140 F HA 0.000 4.528 4.527 0.001 0.000 0.279 140 F CA 0.000 57.940 58.000 -0.100 0.000 1.383 140 F CB 0.000 38.968 39.000 -0.054 0.000 1.145 140 F HN 0.000 nan 8.300 nan 0.000 0.574