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 2rjn_1_A DATA FIRST_RESID 4 DATA SEQUENCE NYKNYTVMLV DDEQPILNSL KRLIKRLGCN IITFTSPLDA LEALKGTSVQ DATA SEQUENCE LVISDMRMPE MGGEVFLEQV AKSYPDIERV VISGYADAQA TIDAVNRGKI DATA SEQUENCE SRFLLKPWED EDVFKVVEKG LQLAFLREEN LRLQE 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.664 175.510 0.256 0.000 1.280 4 N CA 0.000 53.129 53.050 0.132 0.000 0.885 4 N CB 0.000 38.507 38.487 0.034 0.000 1.341 5 Y N 0.791 121.160 120.300 0.115 0.000 3.123 5 Y HA 0.379 4.930 4.550 0.002 0.000 0.305 5 Y C 0.279 176.363 175.900 0.305 0.000 1.560 5 Y CA -0.681 57.510 58.100 0.152 0.000 1.048 5 Y CB 0.599 39.088 38.460 0.049 0.000 1.380 5 Y HN -0.060 nan 8.280 nan 0.000 0.618 6 K N 1.808 122.339 120.400 0.219 0.000 2.652 6 K HA 0.081 4.403 4.320 0.003 0.000 0.239 6 K C -0.221 176.504 176.600 0.208 0.000 1.235 6 K CA 0.286 56.720 56.287 0.245 0.000 1.191 6 K CB -0.920 31.602 32.500 0.036 0.000 1.348 6 K HN 0.316 nan 8.250 nan 0.000 0.239 7 N N 1.373 120.170 118.700 0.162 0.000 2.375 7 N HA -0.020 4.722 4.740 0.003 0.000 0.220 7 N C -0.718 174.771 175.510 -0.036 0.000 1.170 7 N CA 0.237 53.306 53.050 0.032 0.000 0.833 7 N CB 0.176 38.640 38.487 -0.038 0.000 1.069 7 N HN 0.288 nan 8.380 nan 0.000 0.479 8 Y N 0.030 120.331 120.300 0.001 0.000 2.376 8 Y HA 0.308 4.859 4.550 0.002 0.000 0.325 8 Y C 0.934 176.832 175.900 -0.003 0.000 1.199 8 Y CA -0.374 57.726 58.100 -0.001 0.000 1.206 8 Y CB 1.364 39.807 38.460 -0.029 0.000 1.229 8 Y HN -0.251 nan 8.280 nan 0.000 0.480 9 T N 2.115 116.766 114.554 0.161 0.000 2.848 9 T HA 0.524 4.876 4.350 0.003 0.000 0.285 9 T C -1.079 173.673 174.700 0.085 0.000 0.995 9 T CA -0.667 61.490 62.100 0.095 0.000 0.970 9 T CB 1.135 70.040 68.868 0.061 0.000 0.976 9 T HN 0.285 nan 8.240 nan 0.000 0.441 10 V N 4.475 124.426 119.914 0.061 0.000 2.435 10 V HA 0.555 4.677 4.120 0.003 0.000 0.290 10 V C -0.011 176.119 176.094 0.061 0.000 1.030 10 V CA -0.846 61.480 62.300 0.043 0.000 0.881 10 V CB 1.595 33.422 31.823 0.007 0.000 0.983 10 V HN 0.887 nan 8.190 nan 0.000 0.445 11 M N 6.319 125.968 119.600 0.083 0.000 2.294 11 M HA 0.632 5.114 4.480 0.003 0.000 0.335 11 M C -1.857 174.521 176.300 0.129 0.000 1.079 11 M CA -0.469 54.921 55.300 0.149 0.000 0.982 11 M CB 1.334 34.039 32.600 0.175 0.000 1.651 11 M HN 0.519 nan 8.290 nan 0.000 0.437 12 L N 5.705 127.008 121.223 0.134 0.000 2.322 12 L HA 0.707 5.049 4.340 0.003 0.000 0.281 12 L C -1.147 175.799 176.870 0.127 0.000 1.014 12 L CA -1.010 53.882 54.840 0.086 0.000 0.815 12 L CB 1.881 43.953 42.059 0.021 0.000 1.247 12 L HN 0.486 nan 8.230 nan 0.000 0.421 13 V N 2.024 121.979 119.914 0.068 0.000 2.447 13 V HA 0.521 4.643 4.120 0.003 0.000 0.292 13 V C -0.944 175.131 176.094 -0.031 0.000 1.021 13 V CA -0.426 61.869 62.300 -0.008 0.000 0.850 13 V CB 1.800 33.481 31.823 -0.237 0.000 1.005 13 V HN 0.753 nan 8.190 nan 0.000 0.426 14 D N 3.009 123.402 120.400 -0.012 0.000 2.878 14 D HA 0.123 4.765 4.640 0.003 0.000 0.211 14 D C 0.166 176.465 176.300 -0.002 0.000 1.271 14 D CA -0.231 53.768 54.000 -0.001 0.000 0.845 14 D CB 2.634 43.454 40.800 0.032 0.000 1.679 14 D HN 0.631 nan 8.370 nan 0.000 0.536 15 D N 1.865 122.261 120.400 -0.008 0.000 2.269 15 D HA -0.119 4.523 4.640 0.003 0.000 0.208 15 D C -0.125 176.177 176.300 0.003 0.000 0.963 15 D CA 0.659 54.655 54.000 -0.005 0.000 0.864 15 D CB 0.284 41.079 40.800 -0.009 0.000 0.936 15 D HN 0.395 nan 8.370 nan 0.000 0.505 16 E N 0.880 121.087 120.200 0.011 0.000 2.003 16 E HA 0.035 4.387 4.350 0.003 0.000 0.279 16 E C 0.620 177.230 176.600 0.016 0.000 1.132 16 E CA -0.240 56.168 56.400 0.013 0.000 0.888 16 E CB 1.294 31.005 29.700 0.019 0.000 1.056 16 E HN 0.057 nan 8.360 nan 0.000 0.399 17 Q N 4.566 124.370 119.800 0.007 0.000 2.234 17 Q HA -0.119 4.223 4.340 0.003 0.000 0.206 17 Q C -0.931 175.076 176.000 0.011 0.000 0.980 17 Q CA 1.615 57.419 55.803 0.003 0.000 0.869 17 Q CB -0.310 28.424 28.738 -0.006 0.000 0.912 17 Q HN 0.396 nan 8.270 nan 0.000 0.436 18 P HA -0.009 nan 4.420 nan 0.000 0.236 18 P C 0.700 178.029 177.300 0.049 0.000 1.177 18 P CA 0.800 63.912 63.100 0.020 0.000 0.773 18 P CB 0.028 31.731 31.700 0.006 0.000 0.878 19 I N -0.748 119.864 120.570 0.069 0.000 2.353 19 I HA -0.168 4.004 4.170 0.003 0.000 0.248 19 I C 2.415 178.598 176.117 0.110 0.000 1.119 19 I CA 1.012 62.398 61.300 0.143 0.000 1.417 19 I CB -0.582 37.522 38.000 0.173 0.000 1.078 19 I HN -0.124 nan 8.210 nan 0.000 0.421 20 L N 0.964 122.219 121.223 0.053 0.000 1.994 20 L HA -0.220 4.122 4.340 0.003 0.000 0.208 20 L C 2.426 179.302 176.870 0.010 0.000 1.071 20 L CA 1.506 56.358 54.840 0.019 0.000 0.745 20 L CB -0.890 41.166 42.059 -0.004 0.000 0.892 20 L HN 0.396 nan 8.230 nan 0.000 0.431 21 N N 0.052 118.760 118.700 0.013 0.000 2.142 21 N HA -0.165 4.577 4.740 0.003 0.000 0.186 21 N C 1.987 177.512 175.510 0.025 0.000 1.023 21 N CA 1.708 54.764 53.050 0.009 0.000 0.852 21 N CB -0.535 37.956 38.487 0.007 0.000 0.998 21 N HN 0.388 nan 8.380 nan 0.000 0.424 22 S N 1.092 116.828 115.700 0.060 0.000 2.419 22 S HA 0.005 4.477 4.470 0.003 0.000 0.233 22 S C 2.047 176.700 174.600 0.089 0.000 1.016 22 S CA 0.401 58.661 58.200 0.100 0.000 0.974 22 S CB -0.488 62.807 63.200 0.159 0.000 0.786 22 S HN 0.223 nan 8.310 nan 0.000 0.492 23 L N 0.784 122.030 121.223 0.038 0.000 2.162 23 L HA 0.142 4.484 4.340 0.003 0.000 0.205 23 L C 2.796 179.595 176.870 -0.118 0.000 1.086 23 L CA 1.282 56.059 54.840 -0.105 0.000 0.778 23 L CB -0.339 41.633 42.059 -0.146 0.000 0.928 23 L HN 0.354 nan 8.230 nan 0.000 0.446 24 K N 0.227 120.591 120.400 -0.060 0.000 2.097 24 K HA -0.166 4.156 4.320 0.003 0.000 0.206 24 K C 2.247 178.823 176.600 -0.040 0.000 1.049 24 K CA 1.133 57.389 56.287 -0.052 0.000 0.933 24 K CB 0.068 32.548 32.500 -0.034 0.000 0.717 24 K HN 0.112 nan 8.250 nan 0.000 0.442 25 R N 0.021 120.506 120.500 -0.025 0.000 2.066 25 R HA -0.097 4.245 4.340 0.003 0.000 0.232 25 R C 2.217 178.516 176.300 -0.002 0.000 1.131 25 R CA 1.361 57.461 56.100 0.000 0.000 0.955 25 R CB -0.379 29.932 30.300 0.018 0.000 0.851 25 R HN 0.130 nan 8.270 nan 0.000 0.432 26 L N 0.625 121.800 121.223 -0.080 0.000 1.989 26 L HA -0.193 4.149 4.340 0.003 0.000 0.211 26 L C 2.251 178.991 176.870 -0.218 0.000 1.071 26 L CA 1.744 56.444 54.840 -0.233 0.000 0.749 26 L CB -0.578 41.169 42.059 -0.519 0.000 0.890 26 L HN 0.180 nan 8.230 nan 0.000 0.431 27 I N -1.317 119.133 120.570 -0.201 0.000 2.546 27 I HA -0.192 3.980 4.170 0.003 0.000 0.255 27 I C 2.367 178.502 176.117 0.030 0.000 1.163 27 I CA 0.446 61.680 61.300 -0.111 0.000 1.457 27 I CB -0.196 37.718 38.000 -0.144 0.000 1.092 27 I HN 0.155 nan 8.210 nan 0.000 0.434 28 K N 1.340 121.757 120.400 0.029 0.000 2.103 28 K HA -0.142 4.180 4.320 0.003 0.000 0.207 28 K C 2.037 178.690 176.600 0.089 0.000 1.048 28 K CA 1.334 57.650 56.287 0.048 0.000 0.930 28 K CB -0.188 32.332 32.500 0.034 0.000 0.716 28 K HN 0.053 nan 8.250 nan 0.000 0.444 29 R N 0.060 120.649 120.500 0.148 0.000 2.211 29 R HA -0.129 4.213 4.340 0.003 0.000 0.240 29 R C 1.858 178.234 176.300 0.126 0.000 1.144 29 R CA 0.699 56.891 56.100 0.154 0.000 0.992 29 R CB -0.775 29.662 30.300 0.227 0.000 0.869 29 R HN 0.174 nan 8.270 nan 0.000 0.462 30 L N -0.255 121.063 121.223 0.157 0.000 2.478 30 L HA 0.096 4.438 4.340 0.003 0.000 0.223 30 L C 1.287 178.185 176.870 0.047 0.000 1.140 30 L CA 1.547 56.438 54.840 0.086 0.000 0.842 30 L CB -0.396 41.711 42.059 0.079 0.000 0.953 30 L HN 0.513 nan 8.230 nan 0.000 0.452 31 G N -1.715 107.121 108.800 0.062 0.000 2.157 31 G HA2 -0.299 3.663 3.960 0.003 0.000 0.248 31 G HA3 -0.299 3.663 3.960 0.003 0.000 0.248 31 G C 0.520 175.452 174.900 0.055 0.000 0.979 31 G CA 0.261 45.401 45.100 0.067 0.000 0.650 31 G HN 0.532 nan 8.290 nan 0.000 0.529 32 C N -0.803 118.517 119.300 0.033 0.000 2.335 32 C HA 0.778 5.239 4.460 0.003 0.000 0.363 32 C C 0.925 175.941 174.990 0.044 0.000 1.198 32 C CA -1.182 57.863 59.018 0.046 0.000 2.279 32 C CB 0.874 28.633 27.740 0.032 0.000 2.334 32 C HN 0.588 nan 8.230 nan 0.000 0.559 33 N N 0.076 118.808 118.700 0.053 0.000 2.492 33 N HA 0.374 5.116 4.740 0.003 0.000 0.262 33 N C -1.387 174.141 175.510 0.030 0.000 1.202 33 N CA -0.136 52.937 53.050 0.038 0.000 0.926 33 N CB 0.300 38.812 38.487 0.041 0.000 1.078 33 N HN 0.640 nan 8.380 nan 0.000 0.454 34 I N 4.658 125.236 120.570 0.013 0.000 2.478 34 I HA 0.304 4.476 4.170 0.003 0.000 0.287 34 I C -0.151 175.957 176.117 -0.015 0.000 1.042 34 I CA -0.542 60.760 61.300 0.003 0.000 1.067 34 I CB 1.574 39.566 38.000 -0.013 0.000 1.233 34 I HN 0.400 nan 8.210 nan 0.000 0.431 35 I N 2.964 123.536 120.570 0.003 0.000 2.404 35 I HA 0.805 4.977 4.170 0.003 0.000 0.293 35 I C -0.227 175.834 176.117 -0.094 0.000 0.992 35 I CA -0.316 60.947 61.300 -0.061 0.000 1.149 35 I CB 1.971 39.998 38.000 0.046 0.000 1.315 35 I HN 0.570 nan 8.210 nan 0.000 0.446 36 T N 2.019 116.364 114.554 -0.349 0.000 2.887 36 T HA 0.769 5.121 4.350 0.003 0.000 0.288 36 T C -0.962 173.353 174.700 -0.641 0.000 1.021 36 T CA -0.557 61.379 62.100 -0.274 0.000 1.000 36 T CB 1.673 70.443 68.868 -0.164 0.000 1.034 36 T HN 0.484 nan 8.240 nan 0.000 0.467 37 F N 0.478 120.399 119.950 -0.048 0.000 2.596 37 F HA 0.448 4.976 4.527 0.003 0.000 0.311 37 F C 1.292 177.045 175.800 -0.079 0.000 1.116 37 F CA -1.049 56.913 58.000 -0.063 0.000 0.957 37 F CB 2.473 41.423 39.000 -0.084 0.000 1.250 37 F HN 0.798 nan 8.300 nan 0.000 0.444 38 T N -2.965 111.641 114.554 0.087 0.000 3.107 38 T HA 0.156 4.508 4.350 0.003 0.000 0.249 38 T C 0.385 175.089 174.700 0.007 0.000 1.096 38 T CA 0.255 62.372 62.100 0.028 0.000 1.012 38 T CB 0.086 68.959 68.868 0.008 0.000 0.977 38 T HN 0.438 nan 8.240 nan 0.000 0.527 39 S N 1.891 117.607 115.700 0.026 0.000 2.647 39 S HA 0.480 4.952 4.470 0.003 0.000 0.300 39 S C -2.266 172.246 174.600 -0.147 0.000 1.129 39 S CA -1.561 56.615 58.200 -0.040 0.000 1.029 39 S CB 2.295 65.496 63.200 0.001 0.000 1.007 39 S HN -0.097 nan 8.310 nan 0.000 0.484 40 P HA -0.051 nan 4.420 nan 0.000 0.220 40 P C 1.579 178.755 177.300 -0.206 0.000 1.148 40 P CA 0.708 63.501 63.100 -0.512 0.000 0.803 40 P CB 0.054 31.448 31.700 -0.509 0.000 0.782 41 L N 0.017 121.186 121.223 -0.089 0.000 2.017 41 L HA -0.169 4.173 4.340 0.003 0.000 0.208 41 L C 2.308 179.149 176.870 -0.049 0.000 1.073 41 L CA 1.758 56.584 54.840 -0.024 0.000 0.745 41 L CB -1.101 40.956 42.059 -0.004 0.000 0.894 41 L HN -0.064 nan 8.230 nan 0.000 0.432 42 D N -0.001 120.363 120.400 -0.060 0.000 2.144 42 D HA -0.151 4.491 4.640 0.003 0.000 0.199 42 D C 2.186 178.288 176.300 -0.330 0.000 0.984 42 D CA 1.440 55.412 54.000 -0.047 0.000 0.834 42 D CB -0.027 40.854 40.800 0.135 0.000 0.955 42 D HN 0.333 nan 8.370 nan 0.000 0.465 43 A N 0.749 123.238 122.820 -0.552 0.000 1.877 43 A HA -0.120 4.201 4.320 0.003 0.000 0.216 43 A C 2.408 179.770 177.584 -0.370 0.000 1.186 43 A CA 0.867 52.339 52.037 -0.942 0.000 0.620 43 A CB -0.816 17.782 19.000 -0.670 0.000 0.822 43 A HN 0.195 nan 8.150 nan 0.000 0.443 44 L N -0.731 120.469 121.223 -0.038 0.000 2.042 44 L HA -0.200 4.142 4.340 0.003 0.000 0.210 44 L C 2.771 179.638 176.870 -0.006 0.000 1.076 44 L CA 1.382 56.266 54.840 0.073 0.000 0.749 44 L CB -0.515 41.635 42.059 0.152 0.000 0.893 44 L HN 0.344 nan 8.230 nan 0.000 0.432 45 E N 0.202 120.378 120.200 -0.040 0.000 2.038 45 E HA -0.226 4.126 4.350 0.003 0.000 0.195 45 E C 2.284 178.863 176.600 -0.034 0.000 1.000 45 E CA 1.530 57.921 56.400 -0.016 0.000 0.803 45 E CB -0.316 29.382 29.700 -0.003 0.000 0.750 45 E HN 0.444 nan 8.360 nan 0.000 0.448 46 A N 0.932 123.688 122.820 -0.105 0.000 1.986 46 A HA -0.165 4.157 4.320 0.003 0.000 0.220 46 A C 2.386 179.917 177.584 -0.087 0.000 1.171 46 A CA 1.190 53.188 52.037 -0.065 0.000 0.640 46 A CB -0.713 18.238 19.000 -0.082 0.000 0.811 46 A HN 0.236 nan 8.150 nan 0.000 0.451 47 L N -0.970 120.150 121.223 -0.172 0.000 2.275 47 L HA -0.164 4.178 4.340 0.003 0.000 0.215 47 L C 2.310 179.076 176.870 -0.174 0.000 1.119 47 L CA 1.281 55.934 54.840 -0.312 0.000 0.790 47 L CB -0.277 41.420 42.059 -0.603 0.000 0.919 47 L HN 0.390 nan 8.230 nan 0.000 0.443 48 K N -0.444 119.968 120.400 0.020 0.000 2.211 48 K HA -0.038 4.284 4.320 0.003 0.000 0.203 48 K C 1.828 178.467 176.600 0.065 0.000 1.050 48 K CA 1.126 57.482 56.287 0.115 0.000 0.945 48 K CB -0.121 32.436 32.500 0.096 0.000 0.732 48 K HN 0.361 nan 8.250 nan 0.000 0.451 49 G N -0.041 108.775 108.800 0.027 0.000 2.944 49 G HA2 0.022 3.983 3.960 0.003 0.000 0.220 49 G HA3 0.022 3.983 3.960 0.003 0.000 0.220 49 G C 0.053 174.964 174.900 0.019 0.000 1.100 49 G CA -0.075 45.042 45.100 0.028 0.000 0.780 49 G HN 0.048 nan 8.290 nan 0.000 0.539 50 T N 0.657 115.211 114.554 -0.001 0.000 2.840 50 T HA 0.460 4.812 4.350 0.003 0.000 0.287 50 T C -0.251 174.429 174.700 -0.033 0.000 0.991 50 T CA -0.257 61.843 62.100 0.000 0.000 0.964 50 T CB 1.824 70.710 68.868 0.030 0.000 0.954 50 T HN 0.036 nan 8.240 nan 0.000 0.438 51 S N 2.867 118.557 115.700 -0.017 0.000 2.525 51 S HA 0.367 4.839 4.470 0.003 0.000 0.285 51 S C -0.233 174.354 174.600 -0.023 0.000 1.283 51 S CA -0.264 57.921 58.200 -0.025 0.000 1.072 51 S CB -0.163 63.027 63.200 -0.016 0.000 0.867 51 S HN 0.502 nan 8.310 nan 0.000 0.492 52 V N 5.635 125.525 119.914 -0.041 0.000 2.760 52 V HA 0.329 4.450 4.120 0.003 0.000 0.309 52 V C -0.112 175.987 176.094 0.008 0.000 1.077 52 V CA -0.657 61.632 62.300 -0.017 0.000 0.910 52 V CB 2.064 33.853 31.823 -0.058 0.000 1.008 52 V HN 0.831 nan 8.190 nan 0.000 0.424 53 Q N 2.414 122.251 119.800 0.061 0.000 2.396 53 Q HA 0.464 4.806 4.340 0.003 0.000 0.220 53 Q C -0.140 175.904 176.000 0.074 0.000 0.900 53 Q CA 0.605 56.469 55.803 0.101 0.000 0.925 53 Q CB 0.934 29.815 28.738 0.237 0.000 1.065 53 Q HN 0.648 nan 8.270 nan 0.000 0.535 54 L N -0.146 121.109 121.223 0.054 0.000 2.482 54 L HA 0.667 5.008 4.340 0.003 0.000 0.263 54 L C -1.761 175.128 176.870 0.032 0.000 0.957 54 L CA -1.000 53.859 54.840 0.032 0.000 0.836 54 L CB 2.131 44.199 42.059 0.016 0.000 1.324 54 L HN -0.158 nan 8.230 nan 0.000 0.406 55 V N 6.158 126.093 119.914 0.035 0.000 2.604 55 V HA 0.617 4.738 4.120 0.003 0.000 0.305 55 V C -0.722 175.417 176.094 0.074 0.000 1.043 55 V CA -0.382 61.964 62.300 0.076 0.000 0.888 55 V CB 1.971 33.863 31.823 0.115 0.000 0.995 55 V HN 0.645 nan 8.190 nan 0.000 0.429 56 I N 5.972 126.585 120.570 0.073 0.000 2.355 56 I HA 0.476 4.647 4.170 0.003 0.000 0.288 56 I C 0.028 176.204 176.117 0.099 0.000 0.999 56 I CA -0.150 61.182 61.300 0.052 0.000 1.163 56 I CB 1.706 39.688 38.000 -0.030 0.000 1.316 56 I HN 0.631 nan 8.210 nan 0.000 0.454 57 S N 4.772 120.558 115.700 0.142 0.000 2.537 57 S HA 0.311 4.783 4.470 0.003 0.000 0.301 57 S C -0.538 174.121 174.600 0.100 0.000 1.092 57 S CA -0.681 57.600 58.200 0.136 0.000 1.048 57 S CB 1.687 65.059 63.200 0.285 0.000 1.053 57 S HN 0.604 nan 8.310 nan 0.000 0.501 58 D N 1.723 122.161 120.400 0.063 0.000 2.357 58 D HA 0.091 4.733 4.640 0.003 0.000 0.242 58 D C 0.971 177.314 176.300 0.071 0.000 1.153 58 D CA -0.211 53.831 54.000 0.070 0.000 0.918 58 D CB 1.057 41.888 40.800 0.052 0.000 1.181 58 D HN 0.570 nan 8.370 nan 0.000 0.435 59 M N 2.031 121.671 119.600 0.068 0.000 2.160 59 M HA -0.007 4.475 4.480 0.003 0.000 0.264 59 M C 0.440 176.766 176.300 0.044 0.000 1.073 59 M CA 1.539 56.874 55.300 0.058 0.000 1.142 59 M CB 0.237 32.864 32.600 0.044 0.000 1.358 59 M HN 0.158 nan 8.290 nan 0.000 0.422 60 R N 0.658 121.178 120.500 0.033 0.000 2.310 60 R HA 0.610 4.952 4.340 0.003 0.000 0.324 60 R C -1.246 175.063 176.300 0.014 0.000 0.955 60 R CA -0.037 56.077 56.100 0.023 0.000 0.830 60 R CB 1.166 31.477 30.300 0.018 0.000 1.154 60 R HN 0.336 nan 8.270 nan 0.000 0.458 61 M N 2.643 122.248 119.600 0.008 0.000 2.470 61 M HA 0.301 4.783 4.480 0.003 0.000 0.285 61 M C -1.912 174.385 176.300 -0.005 0.000 1.213 61 M CA -1.925 53.371 55.300 -0.006 0.000 0.901 61 M CB 2.447 35.030 32.600 -0.029 0.000 1.718 61 M HN 0.206 nan 8.290 nan 0.000 0.469 62 P HA -0.152 nan 4.420 nan 0.000 0.210 62 P C 0.653 177.952 177.300 -0.002 0.000 1.185 62 P CA 1.602 64.700 63.100 -0.004 0.000 0.924 62 P CB 0.194 31.891 31.700 -0.005 0.000 0.786 63 E N -0.600 119.595 120.200 -0.007 0.000 2.058 63 E HA -0.110 4.242 4.350 0.003 0.000 0.194 63 E C 1.111 177.717 176.600 0.011 0.000 0.997 63 E CA 1.010 57.409 56.400 -0.001 0.000 0.801 63 E CB -0.189 29.506 29.700 -0.009 0.000 0.746 63 E HN 0.355 nan 8.360 nan 0.000 0.450 64 M N -2.175 117.432 119.600 0.013 0.000 2.534 64 M HA 0.514 4.996 4.480 0.003 0.000 0.280 64 M C -0.185 176.142 176.300 0.044 0.000 1.217 64 M CA -0.878 54.444 55.300 0.038 0.000 0.893 64 M CB 1.625 34.267 32.600 0.069 0.000 1.730 64 M HN -0.068 nan 8.290 nan 0.000 0.483 65 G N 0.278 109.111 108.800 0.054 0.000 2.614 65 G HA2 0.398 4.360 3.960 0.003 0.000 0.239 65 G HA3 0.398 4.360 3.960 0.003 0.000 0.239 65 G C 0.752 175.716 174.900 0.106 0.000 1.240 65 G CA -0.156 44.980 45.100 0.061 0.000 0.842 65 G HN 1.095 nan 8.290 nan 0.000 0.584 66 G N -0.116 108.750 108.800 0.109 0.000 2.443 66 G HA2 -0.129 3.833 3.960 0.003 0.000 0.219 66 G HA3 -0.129 3.833 3.960 0.003 0.000 0.219 66 G C 1.434 176.442 174.900 0.180 0.000 1.131 66 G CA 1.134 46.344 45.100 0.182 0.000 0.775 66 G HN 0.701 nan 8.290 nan 0.000 0.547 67 E N 0.985 121.251 120.200 0.110 0.000 2.216 67 E HA -0.036 4.316 4.350 0.003 0.000 0.192 67 E C 2.250 178.891 176.600 0.068 0.000 0.988 67 E CA 0.740 57.186 56.400 0.076 0.000 0.834 67 E CB -0.479 29.250 29.700 0.049 0.000 0.772 67 E HN 0.285 nan 8.360 nan 0.000 0.479 68 V N 0.944 120.911 119.914 0.088 0.000 2.346 68 V HA -0.153 3.969 4.120 0.003 0.000 0.244 68 V C 2.268 178.424 176.094 0.105 0.000 1.037 68 V CA 1.626 63.974 62.300 0.079 0.000 1.029 68 V CB -0.894 30.974 31.823 0.075 0.000 0.663 68 V HN 0.199 nan 8.190 nan 0.000 0.454 69 F N 0.959 120.916 119.950 0.011 0.000 2.065 69 F HA -0.215 4.314 4.527 0.003 0.000 0.298 69 F C 2.055 177.865 175.800 0.017 0.000 1.112 69 F CA 1.817 59.822 58.000 0.009 0.000 1.212 69 F CB -0.494 38.507 39.000 0.002 0.000 0.975 69 F HN 0.015 nan 8.300 nan 0.000 0.476 70 L N 0.047 121.169 121.223 -0.169 0.000 2.131 70 L HA -0.198 4.143 4.340 0.003 0.000 0.210 70 L C 2.528 179.301 176.870 -0.162 0.000 1.092 70 L CA 1.820 56.513 54.840 -0.246 0.000 0.759 70 L CB -0.886 41.149 42.059 -0.041 0.000 0.903 70 L HN 0.323 nan 8.230 nan 0.000 0.435 71 E N 0.150 120.303 120.200 -0.078 0.000 2.077 71 E HA -0.251 4.101 4.350 0.003 0.000 0.193 71 E C 2.162 178.714 176.600 -0.080 0.000 0.989 71 E CA 1.101 57.466 56.400 -0.057 0.000 0.800 71 E CB 0.072 29.759 29.700 -0.021 0.000 0.746 71 E HN 0.527 nan 8.360 nan 0.000 0.452 72 Q N -0.011 119.732 119.800 -0.096 0.000 2.124 72 Q HA -0.153 4.188 4.340 0.003 0.000 0.202 72 Q C 2.376 178.312 176.000 -0.106 0.000 0.977 72 Q CA 1.608 57.359 55.803 -0.086 0.000 0.850 72 Q CB 0.033 28.742 28.738 -0.048 0.000 0.901 72 Q HN 0.248 nan 8.270 nan 0.000 0.429 73 V N 1.179 120.964 119.914 -0.215 0.000 2.287 73 V HA -0.313 3.808 4.120 0.003 0.000 0.248 73 V C 2.379 178.462 176.094 -0.018 0.000 1.053 73 V CA 1.880 64.110 62.300 -0.116 0.000 1.027 73 V CB -1.147 30.470 31.823 -0.342 0.000 0.646 73 V HN 0.403 nan 8.190 nan 0.000 0.447 74 A N -0.347 122.431 122.820 -0.069 0.000 1.892 74 A HA -0.261 4.060 4.320 0.003 0.000 0.218 74 A C 2.296 179.848 177.584 -0.053 0.000 1.188 74 A CA 2.041 54.052 52.037 -0.044 0.000 0.631 74 A CB -0.445 18.529 19.000 -0.044 0.000 0.822 74 A HN 0.451 nan 8.150 nan 0.000 0.447 75 K N -0.436 119.919 120.400 -0.074 0.000 2.155 75 K HA 0.046 4.368 4.320 0.003 0.000 0.203 75 K C 1.915 178.418 176.600 -0.162 0.000 1.052 75 K CA 1.353 57.584 56.287 -0.094 0.000 0.948 75 K CB -0.159 32.292 32.500 -0.081 0.000 0.728 75 K HN 0.451 nan 8.250 nan 0.000 0.448 76 S N -0.592 114.958 115.700 -0.251 0.000 2.497 76 S HA 0.095 4.566 4.470 0.003 0.000 0.218 76 S C -0.189 173.944 174.600 -0.780 0.000 1.023 76 S CA -0.053 57.812 58.200 -0.560 0.000 0.913 76 S CB 0.280 62.992 63.200 -0.813 0.000 0.800 76 S HN 0.208 nan 8.310 nan 0.000 0.505 77 Y N 1.023 121.283 120.300 -0.066 0.000 2.490 77 Y HA 0.337 4.889 4.550 0.003 0.000 0.346 77 Y C -2.231 173.636 175.900 -0.054 0.000 1.023 77 Y CA -2.248 55.818 58.100 -0.057 0.000 1.142 77 Y CB 0.538 38.960 38.460 -0.064 0.000 1.126 77 Y HN 0.057 nan 8.280 nan 0.000 0.647 78 P HA -0.152 nan 4.420 nan 0.000 0.221 78 P C 0.424 177.737 177.300 0.023 0.000 1.145 78 P CA 1.546 64.650 63.100 0.008 0.000 0.795 78 P CB 0.580 32.269 31.700 -0.019 0.000 0.775 79 D N -0.486 119.938 120.400 0.040 0.000 2.305 79 D HA 0.078 4.720 4.640 0.003 0.000 0.206 79 D C 1.107 177.433 176.300 0.043 0.000 0.974 79 D CA 0.099 54.119 54.000 0.034 0.000 0.871 79 D CB -0.251 40.566 40.800 0.029 0.000 0.947 79 D HN 0.247 nan 8.370 nan 0.000 0.516 80 I N 1.781 122.383 120.570 0.053 0.000 2.683 80 I HA -0.082 4.090 4.170 0.003 0.000 0.286 80 I C 0.854 176.987 176.117 0.025 0.000 1.175 80 I CA -0.104 61.217 61.300 0.035 0.000 1.429 80 I CB 0.411 38.418 38.000 0.013 0.000 1.371 80 I HN -0.194 nan 8.210 nan 0.000 0.569 81 E N 7.017 127.234 120.200 0.029 0.000 2.366 81 E HA 0.083 4.435 4.350 0.003 0.000 0.266 81 E C -0.758 175.849 176.600 0.011 0.000 1.015 81 E CA 0.020 56.432 56.400 0.019 0.000 0.906 81 E CB 0.489 30.200 29.700 0.017 0.000 0.979 81 E HN 0.304 nan 8.360 nan 0.000 0.443 82 R N 3.252 123.758 120.500 0.010 0.000 2.265 82 R HA 0.442 4.784 4.340 0.003 0.000 0.328 82 R C -1.099 175.221 176.300 0.034 0.000 0.969 82 R CA -0.817 55.291 56.100 0.013 0.000 0.832 82 R CB 1.414 31.711 30.300 -0.005 0.000 1.139 82 R HN 0.245 nan 8.270 nan 0.000 0.457 83 V N 3.678 123.620 119.914 0.047 0.000 2.540 83 V HA 0.366 4.488 4.120 0.003 0.000 0.302 83 V C -0.479 175.670 176.094 0.091 0.000 1.035 83 V CA -0.886 61.447 62.300 0.054 0.000 0.873 83 V CB 2.206 34.035 31.823 0.011 0.000 0.992 83 V HN 0.452 nan 8.190 nan 0.000 0.428 84 V N 6.230 126.221 119.914 0.128 0.000 2.513 84 V HA 0.572 4.694 4.120 0.003 0.000 0.299 84 V C -0.237 175.952 176.094 0.159 0.000 1.035 84 V CA -0.506 61.878 62.300 0.140 0.000 0.889 84 V CB 1.848 33.751 31.823 0.134 0.000 0.988 84 V HN 0.753 nan 8.190 nan 0.000 0.440 85 I N 5.491 126.143 120.570 0.136 0.000 2.395 85 I HA 0.401 4.572 4.170 0.003 0.000 0.289 85 I C 0.249 176.456 176.117 0.150 0.000 1.023 85 I CA 0.438 61.839 61.300 0.169 0.000 1.350 85 I CB 1.612 39.723 38.000 0.186 0.000 1.409 85 I HN 0.633 nan 8.210 nan 0.000 0.507 86 S N 4.445 120.244 115.700 0.165 0.000 2.594 86 S HA 0.696 5.168 4.470 0.003 0.000 0.296 86 S C -0.212 174.438 174.600 0.083 0.000 1.124 86 S CA -0.595 57.654 58.200 0.081 0.000 1.011 86 S CB 1.319 64.504 63.200 -0.024 0.000 1.016 86 S HN 0.771 nan 8.310 nan 0.000 0.485 87 G N 2.540 111.370 108.800 0.050 0.000 2.580 87 G HA2 0.366 4.328 3.960 0.003 0.000 0.278 87 G HA3 0.366 4.328 3.960 0.003 0.000 0.278 87 G C 0.273 175.238 174.900 0.108 0.000 1.212 87 G CA -0.346 44.774 45.100 0.033 0.000 0.939 87 G HN 0.767 nan 8.290 nan 0.000 0.513 88 Y N 0.567 120.865 120.300 -0.003 0.000 2.207 88 Y HA -0.169 4.382 4.550 0.003 0.000 0.287 88 Y C 3.096 178.982 175.900 -0.022 0.000 1.156 88 Y CA 0.862 58.955 58.100 -0.012 0.000 1.182 88 Y CB -0.977 37.480 38.460 -0.004 0.000 0.979 88 Y HN 0.473 nan 8.280 nan 0.000 0.521 89 A N -0.324 122.578 122.820 0.136 0.000 2.024 89 A HA -0.170 4.152 4.320 0.003 0.000 0.220 89 A C 1.370 178.974 177.584 0.033 0.000 1.164 89 A CA 1.944 54.019 52.037 0.064 0.000 0.643 89 A CB -0.461 18.565 19.000 0.043 0.000 0.806 89 A HN 0.342 nan 8.150 nan 0.000 0.451 90 D N -0.645 119.771 120.400 0.028 0.000 2.525 90 D HA 0.431 5.073 4.640 0.003 0.000 0.229 90 D C 1.549 177.825 176.300 -0.039 0.000 1.202 90 D CA 0.664 54.661 54.000 -0.005 0.000 0.828 90 D CB 0.301 41.097 40.800 -0.007 0.000 1.008 90 D HN 0.394 nan 8.370 nan 0.000 0.493 91 A N 0.757 123.560 122.820 -0.028 0.000 1.865 91 A HA -0.248 4.074 4.320 0.003 0.000 0.217 91 A C 2.169 179.706 177.584 -0.078 0.000 1.191 91 A CA 1.205 53.204 52.037 -0.064 0.000 0.623 91 A CB -0.223 18.748 19.000 -0.049 0.000 0.826 91 A HN 0.106 nan 8.150 nan 0.000 0.444 92 Q N -0.731 119.040 119.800 -0.049 0.000 2.029 92 Q HA -0.247 4.095 4.340 0.003 0.000 0.209 92 Q C 2.480 178.455 176.000 -0.043 0.000 0.999 92 Q CA 2.059 57.839 55.803 -0.039 0.000 0.857 92 Q CB -0.780 27.944 28.738 -0.024 0.000 0.926 92 Q HN 0.659 nan 8.270 nan 0.000 0.415 93 A N 0.034 122.832 122.820 -0.038 0.000 2.019 93 A HA -0.143 4.179 4.320 0.003 0.000 0.219 93 A C 2.252 179.805 177.584 -0.052 0.000 1.164 93 A CA 1.925 53.943 52.037 -0.031 0.000 0.644 93 A CB -0.549 18.441 19.000 -0.017 0.000 0.805 93 A HN 0.420 nan 8.150 nan 0.000 0.449 94 T N 0.089 114.581 114.554 -0.104 0.000 2.851 94 T HA 0.001 4.353 4.350 0.003 0.000 0.262 94 T C 1.794 176.409 174.700 -0.141 0.000 1.043 94 T CA 1.266 63.258 62.100 -0.181 0.000 1.140 94 T CB -0.339 68.287 68.868 -0.403 0.000 0.872 94 T HN 0.435 nan 8.240 nan 0.000 0.446 95 I N 1.875 122.373 120.570 -0.119 0.000 2.099 95 I HA -0.225 3.947 4.170 0.003 0.000 0.239 95 I C 2.383 178.491 176.117 -0.015 0.000 1.066 95 I CA 1.352 62.619 61.300 -0.055 0.000 1.324 95 I CB -0.504 37.471 38.000 -0.042 0.000 1.037 95 I HN 0.158 nan 8.210 nan 0.000 0.401 96 D N 1.429 121.819 120.400 -0.017 0.000 2.126 96 D HA -0.258 4.383 4.640 0.003 0.000 0.190 96 D C 2.222 178.526 176.300 0.007 0.000 1.001 96 D CA 1.895 55.893 54.000 -0.003 0.000 0.841 96 D CB -0.539 40.258 40.800 -0.005 0.000 0.949 96 D HN 0.427 nan 8.370 nan 0.000 0.446 97 A N 0.706 123.529 122.820 0.006 0.000 1.986 97 A HA -0.162 4.159 4.320 0.003 0.000 0.220 97 A C 2.585 180.194 177.584 0.041 0.000 1.171 97 A CA 1.482 53.533 52.037 0.023 0.000 0.640 97 A CB -0.686 18.329 19.000 0.026 0.000 0.811 97 A HN 0.186 nan 8.150 nan 0.000 0.451 98 V N 0.428 120.371 119.914 0.050 0.000 2.302 98 V HA -0.201 3.921 4.120 0.003 0.000 0.243 98 V C 2.237 178.362 176.094 0.053 0.000 1.036 98 V CA 1.981 64.329 62.300 0.079 0.000 1.020 98 V CB -0.948 30.949 31.823 0.124 0.000 0.657 98 V HN 0.528 nan 8.190 nan 0.000 0.453 99 N N 0.716 119.439 118.700 0.038 0.000 2.132 99 N HA -0.175 4.566 4.740 0.003 0.000 0.191 99 N C 1.581 177.105 175.510 0.023 0.000 1.015 99 N CA 1.375 54.442 53.050 0.028 0.000 0.864 99 N CB -0.290 38.209 38.487 0.019 0.000 1.006 99 N HN 0.487 nan 8.380 nan 0.000 0.430 100 R N -0.839 119.674 120.500 0.021 0.000 2.609 100 R HA 0.295 4.637 4.340 0.003 0.000 0.326 100 R C 0.793 177.103 176.300 0.017 0.000 1.090 100 R CA 0.323 56.432 56.100 0.016 0.000 1.072 100 R CB 0.307 30.614 30.300 0.012 0.000 1.330 100 R HN 0.146 nan 8.270 nan 0.000 0.572 101 G N 1.575 110.389 108.800 0.024 0.000 2.162 101 G HA2 -0.377 3.585 3.960 0.003 0.000 0.260 101 G HA3 -0.377 3.585 3.960 0.003 0.000 0.260 101 G C 0.871 175.782 174.900 0.019 0.000 0.976 101 G CA 0.637 45.749 45.100 0.021 0.000 0.655 101 G HN 0.385 nan 8.290 nan 0.000 0.533 102 K N -0.173 120.240 120.400 0.022 0.000 2.211 102 K HA 0.195 4.517 4.320 0.003 0.000 0.203 102 K C 1.349 177.964 176.600 0.024 0.000 1.050 102 K CA 1.384 57.681 56.287 0.017 0.000 0.945 102 K CB 0.043 32.556 32.500 0.021 0.000 0.732 102 K HN 0.824 nan 8.250 nan 0.000 0.451 103 I N -3.740 116.857 120.570 0.046 0.000 2.647 103 I HA 0.262 4.434 4.170 0.003 0.000 0.295 103 I C 0.400 176.552 176.117 0.058 0.000 1.078 103 I CA -0.754 60.583 61.300 0.061 0.000 1.048 103 I CB 2.530 40.593 38.000 0.106 0.000 1.239 103 I HN -0.274 nan 8.210 nan 0.000 0.421 104 S N 3.282 119.007 115.700 0.041 0.000 2.406 104 S HA 0.151 4.623 4.470 0.003 0.000 0.228 104 S C 0.508 175.122 174.600 0.022 0.000 1.020 104 S CA 0.678 58.894 58.200 0.026 0.000 0.965 104 S CB -0.197 63.011 63.200 0.014 0.000 0.798 104 S HN 0.712 nan 8.310 nan 0.000 0.488 105 R N -0.798 119.723 120.500 0.034 0.000 2.728 105 R HA 0.494 4.836 4.340 0.003 0.000 0.274 105 R C -1.716 174.637 176.300 0.089 0.000 1.030 105 R CA -0.823 55.268 56.100 -0.016 0.000 0.876 105 R CB 1.059 31.311 30.300 -0.079 0.000 1.259 105 R HN 0.238 nan 8.270 nan 0.000 0.468 106 F N -0.263 119.702 119.950 0.024 0.000 2.561 106 F HA 0.750 5.280 4.527 0.004 0.000 0.321 106 F C -1.174 174.645 175.800 0.031 0.000 1.065 106 F CA -1.493 56.526 58.000 0.033 0.000 0.934 106 F CB 1.213 40.242 39.000 0.048 0.000 1.215 106 F HN 0.286 nan 8.300 nan 0.000 0.471 107 L N 4.417 125.787 121.223 0.245 0.000 2.294 107 L HA 0.509 4.851 4.340 0.003 0.000 0.283 107 L C -1.192 175.874 176.870 0.327 0.000 1.015 107 L CA -0.619 54.319 54.840 0.163 0.000 0.831 107 L CB 1.004 43.068 42.059 0.009 0.000 1.217 107 L HN 0.812 nan 8.230 nan 0.000 0.420 108 L N 4.931 126.363 121.223 0.349 0.000 2.455 108 L HA 0.215 4.557 4.340 0.003 0.000 0.272 108 L C 0.312 177.345 176.870 0.273 0.000 1.174 108 L CA 0.223 55.244 54.840 0.300 0.000 0.869 108 L CB 0.464 42.677 42.059 0.256 0.000 1.130 108 L HN 0.686 nan 8.230 nan 0.000 0.474 109 K N 6.178 126.681 120.400 0.171 0.000 2.244 109 K HA 0.470 4.792 4.320 0.003 0.000 0.260 109 K C -2.305 174.194 176.600 -0.168 0.000 0.951 109 K CA -1.696 54.612 56.287 0.036 0.000 0.826 109 K CB 1.529 34.063 32.500 0.058 0.000 1.108 109 K HN 0.288 nan 8.250 nan 0.000 0.433 110 P HA 0.063 nan 4.420 nan 0.000 0.271 110 P C -1.197 175.967 177.300 -0.227 0.000 1.216 110 P CA -0.148 62.707 63.100 -0.407 0.000 0.771 110 P CB 0.130 31.627 31.700 -0.338 0.000 0.864 111 W N 1.271 122.545 121.300 -0.043 0.000 2.578 111 W HA 0.674 5.337 4.660 0.004 0.000 0.364 111 W C -0.487 176.016 176.519 -0.027 0.000 1.144 111 W CA -1.288 56.038 57.345 -0.031 0.000 1.242 111 W CB 0.260 29.701 29.460 -0.032 0.000 1.382 111 W HN 0.258 nan 8.180 nan 0.000 0.625 112 E N 1.084 121.476 120.200 0.319 0.000 2.204 112 E HA 0.061 4.413 4.350 0.003 0.000 0.276 112 E C 0.753 177.554 176.600 0.335 0.000 0.974 112 E CA -0.537 56.013 56.400 0.250 0.000 0.815 112 E CB 1.269 31.055 29.700 0.144 0.000 1.119 112 E HN 0.387 nan 8.360 nan 0.000 0.393 113 D N 2.397 122.973 120.400 0.293 0.000 2.242 113 D HA -0.283 4.359 4.640 0.003 0.000 0.190 113 D C 1.235 177.632 176.300 0.161 0.000 1.012 113 D CA 1.394 55.497 54.000 0.173 0.000 0.875 113 D CB 0.215 41.141 40.800 0.210 0.000 0.922 113 D HN 0.538 nan 8.370 nan 0.000 0.448 114 E N 0.432 120.776 120.200 0.240 0.000 2.219 114 E HA -0.174 4.178 4.350 0.003 0.000 0.198 114 E C 1.482 178.175 176.600 0.156 0.000 0.998 114 E CA 0.916 57.463 56.400 0.246 0.000 0.818 114 E CB -0.032 29.760 29.700 0.152 0.000 0.741 114 E HN 0.406 nan 8.360 nan 0.000 0.477 115 D N -0.262 120.191 120.400 0.088 0.000 2.137 115 D HA -0.119 4.523 4.640 0.003 0.000 0.202 115 D C 2.092 178.325 176.300 -0.112 0.000 0.970 115 D CA 0.949 54.961 54.000 0.019 0.000 0.837 115 D CB -0.511 40.340 40.800 0.085 0.000 0.981 115 D HN 0.176 nan 8.370 nan 0.000 0.475 116 V N -0.046 119.698 119.914 -0.283 0.000 2.307 116 V HA -0.229 3.893 4.120 0.003 0.000 0.245 116 V C 2.071 178.006 176.094 -0.265 0.000 1.045 116 V CA 1.350 63.392 62.300 -0.430 0.000 1.024 116 V CB -0.755 30.634 31.823 -0.723 0.000 0.651 116 V HN -0.093 nan 8.190 nan 0.000 0.449 117 F N 1.323 121.202 119.950 -0.119 0.000 2.065 117 F HA -0.135 4.394 4.527 0.003 0.000 0.298 117 F C 2.504 178.250 175.800 -0.091 0.000 1.112 117 F CA 2.624 60.569 58.000 -0.091 0.000 1.212 117 F CB -1.182 37.783 39.000 -0.058 0.000 0.975 117 F HN 0.232 nan 8.300 nan 0.000 0.476 118 K N 0.926 121.405 120.400 0.131 0.000 2.032 118 K HA -0.250 4.071 4.320 0.003 0.000 0.218 118 K C 1.978 178.564 176.600 -0.023 0.000 1.054 118 K CA 2.637 58.943 56.287 0.031 0.000 0.941 118 K CB -0.832 31.678 32.500 0.018 0.000 0.720 118 K HN 0.227 nan 8.250 nan 0.000 0.449 119 V N -1.999 117.878 119.914 -0.063 0.000 2.515 119 V HA -0.127 3.995 4.120 0.003 0.000 0.250 119 V C 2.058 178.105 176.094 -0.077 0.000 1.058 119 V CA 1.782 64.032 62.300 -0.083 0.000 1.064 119 V CB -0.562 31.194 31.823 -0.112 0.000 0.675 119 V HN 0.169 nan 8.190 nan 0.000 0.461 120 V N 0.891 120.755 119.914 -0.084 0.000 2.346 120 V HA -0.152 3.969 4.120 0.003 0.000 0.244 120 V C 2.705 178.749 176.094 -0.083 0.000 1.037 120 V CA 2.167 64.416 62.300 -0.084 0.000 1.029 120 V CB -0.517 31.247 31.823 -0.098 0.000 0.663 120 V HN 0.700 nan 8.190 nan 0.000 0.454 121 E N 0.681 120.844 120.200 -0.060 0.000 2.051 121 E HA -0.224 4.127 4.350 0.003 0.000 0.192 121 E C 2.208 178.745 176.600 -0.105 0.000 0.991 121 E CA 1.423 57.764 56.400 -0.099 0.000 0.799 121 E CB -0.147 29.517 29.700 -0.061 0.000 0.748 121 E HN 0.372 nan 8.360 nan 0.000 0.449 122 K N -0.006 120.354 120.400 -0.066 0.000 2.032 122 K HA -0.101 4.221 4.320 0.003 0.000 0.209 122 K C 2.280 178.853 176.600 -0.044 0.000 1.048 122 K CA 1.347 57.604 56.287 -0.051 0.000 0.927 122 K CB -0.888 31.588 32.500 -0.039 0.000 0.712 122 K HN 0.347 nan 8.250 nan 0.000 0.441 123 G N 1.619 110.390 108.800 -0.047 0.000 2.418 123 G HA2 -0.204 3.757 3.960 0.003 0.000 0.217 123 G HA3 -0.204 3.757 3.960 0.003 0.000 0.217 123 G C 1.510 176.399 174.900 -0.018 0.000 1.158 123 G CA 0.278 45.362 45.100 -0.028 0.000 0.771 123 G HN 0.072 nan 8.290 nan 0.000 0.545 124 L N 0.603 121.782 121.223 -0.073 0.000 2.093 124 L HA -0.019 4.323 4.340 0.003 0.000 0.208 124 L C 2.981 179.798 176.870 -0.088 0.000 1.085 124 L CA 1.418 56.184 54.840 -0.122 0.000 0.755 124 L CB -1.140 40.712 42.059 -0.346 0.000 0.904 124 L HN 0.347 nan 8.230 nan 0.000 0.435 125 Q N -1.056 118.685 119.800 -0.099 0.000 2.124 125 Q HA -0.158 4.184 4.340 0.003 0.000 0.202 125 Q C 2.245 178.323 176.000 0.129 0.000 0.977 125 Q CA 1.230 57.029 55.803 -0.007 0.000 0.850 125 Q CB -0.145 28.566 28.738 -0.046 0.000 0.901 125 Q HN 0.457 nan 8.270 nan 0.000 0.429 126 L N -0.111 121.160 121.223 0.080 0.000 2.156 126 L HA -0.080 4.262 4.340 0.003 0.000 0.208 126 L C 2.484 179.422 176.870 0.114 0.000 1.095 126 L CA 0.678 55.572 54.840 0.090 0.000 0.770 126 L CB -0.647 41.439 42.059 0.045 0.000 0.914 126 L HN 0.205 nan 8.230 nan 0.000 0.439 127 A N 0.379 123.278 122.820 0.131 0.000 1.902 127 A HA -0.274 4.048 4.320 0.003 0.000 0.217 127 A C 2.202 179.903 177.584 0.196 0.000 1.181 127 A CA 1.490 53.614 52.037 0.145 0.000 0.623 127 A CB -0.880 18.218 19.000 0.164 0.000 0.818 127 A HN 0.380 nan 8.150 nan 0.000 0.443 128 F N 0.167 120.223 119.950 0.176 0.000 2.063 128 F HA -0.263 4.265 4.527 0.001 0.000 0.298 128 F C 1.917 177.768 175.800 0.084 0.000 1.109 128 F CA 1.993 60.096 58.000 0.171 0.000 1.212 128 F CB -0.261 38.881 39.000 0.236 0.000 0.973 128 F HN 0.177 nan 8.300 nan 0.000 0.480 129 L N 0.634 121.945 121.223 0.146 0.000 2.043 129 L HA -0.223 4.119 4.340 0.003 0.000 0.212 129 L C 2.505 179.330 176.870 -0.074 0.000 1.075 129 L CA 1.771 56.626 54.840 0.025 0.000 0.752 129 L CB -1.087 41.035 42.059 0.105 0.000 0.891 129 L HN 0.137 nan 8.230 nan 0.000 0.432 130 R N -1.032 119.447 120.500 -0.036 0.000 2.062 130 R HA -0.091 4.251 4.340 0.003 0.000 0.229 130 R C 2.138 178.389 176.300 -0.081 0.000 1.128 130 R CA 1.084 57.161 56.100 -0.040 0.000 0.960 130 R CB -0.210 30.087 30.300 -0.004 0.000 0.855 130 R HN 0.448 nan 8.270 nan 0.000 0.432 131 E N 0.404 120.539 120.200 -0.107 0.000 2.051 131 E HA -0.172 4.180 4.350 0.003 0.000 0.192 131 E C 1.440 177.917 176.600 -0.204 0.000 0.991 131 E CA 0.943 57.262 56.400 -0.135 0.000 0.799 131 E CB 0.131 29.751 29.700 -0.133 0.000 0.748 131 E HN 0.234 nan 8.360 nan 0.000 0.449 132 E N 0.886 120.871 120.200 -0.357 0.000 2.479 132 E HA -0.002 4.350 4.350 0.003 0.000 0.193 132 E C 0.015 176.477 176.600 -0.230 0.000 1.049 132 E CA -0.123 56.047 56.400 -0.383 0.000 0.870 132 E CB -0.325 28.914 29.700 -0.770 0.000 0.944 132 E HN 0.079 nan 8.360 nan 0.000 0.492 133 N N 1.277 119.876 118.700 -0.168 0.000 2.411 133 N HA -0.120 4.622 4.740 0.003 0.000 0.261 133 N C 0.912 176.380 175.510 -0.069 0.000 1.248 133 N CA 0.464 53.457 53.050 -0.096 0.000 0.885 133 N CB 0.139 38.586 38.487 -0.066 0.000 1.062 133 N HN 0.121 nan 8.380 nan 0.000 0.471 134 L N -0.560 120.633 121.223 -0.049 0.000 4.982 134 L HA -0.324 4.018 4.340 0.003 0.000 0.402 134 L C 0.141 176.990 176.870 -0.035 0.000 0.863 134 L CA 0.847 55.667 54.840 -0.033 0.000 1.876 134 L CB -0.989 41.052 42.059 -0.030 0.000 1.554 134 L HN 0.587 nan 8.230 nan 0.000 0.603 135 R N 0.756 121.226 120.500 -0.050 0.000 2.357 135 R HA 0.477 4.819 4.340 0.003 0.000 0.296 135 R C -0.009 176.272 176.300 -0.032 0.000 1.052 135 R CA -0.786 55.288 56.100 -0.045 0.000 0.988 135 R CB 1.161 31.423 30.300 -0.063 0.000 1.025 135 R HN 0.049 nan 8.270 nan 0.000 0.469 136 L N 3.331 124.543 121.223 -0.019 0.000 2.628 136 L HA -0.107 4.235 4.340 0.003 0.000 0.274 136 L C -0.298 176.570 176.870 -0.003 0.000 1.209 136 L CA 1.053 55.889 54.840 -0.007 0.000 0.930 136 L CB 0.269 42.325 42.059 -0.004 0.000 1.183 136 L HN 0.478 nan 8.230 nan 0.000 0.492 137 Q N 3.648 123.456 119.800 0.012 0.000 2.180 137 Q HA 0.493 4.835 4.340 0.003 0.000 0.241 137 Q C -0.382 175.637 176.000 0.031 0.000 0.970 137 Q CA -0.488 55.334 55.803 0.031 0.000 0.919 137 Q CB 1.756 30.529 28.738 0.058 0.000 1.222 137 Q HN 0.787 nan 8.270 nan 0.000 0.482 138 E N 0.000 120.224 120.200 0.040 0.000 2.725 138 E HA 0.000 4.352 4.350 0.003 0.000 0.291 138 E CA 0.000 56.418 56.400 0.030 0.000 0.976 138 E CB 0.000 29.713 29.700 0.022 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440