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 3a55_1_A DATA FIRST_RESID 20 DATA SEQUENCE KLKDFGKTVP VGIDEENGMI KVSFMLTQQF YEIKPTKENE QYIGMLRQAV DATA SEQUENCE KNESPVHIFL KPNSNEIGKV ESASPEDVRY FKTILTKEVK GQTNKLASVI DATA SEQUENCE PDVATLNSLF NQIKNQScGT STASSPcITF RYPVDGCYAR AHKMRQILMN DATA SEQUENCE NGYDCEKQFV YGNLKASTGT ccVAWSYHVA ILVSYKNASG VTEKRIIDPS DATA SEQUENCE LFSSGPVTDT AWRNACVNTS cGSASVSSYA NTAGNVYYRS PSNSYLYDNN DATA SEQUENCE LINTNcVLTK FSLLSGcSPS PAPDVSScGF 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.636 176.600 0.060 0.000 0.988 20 K CA 0.000 56.310 56.287 0.038 0.000 0.838 20 K CB 0.000 32.516 32.500 0.027 0.000 1.064 21 L N 3.062 124.325 121.223 0.068 0.000 2.417 21 L HA 0.298 4.639 4.340 0.002 0.000 0.268 21 L C 0.112 177.091 176.870 0.181 0.000 1.158 21 L CA -0.381 54.532 54.840 0.122 0.000 0.819 21 L CB 0.861 42.994 42.059 0.123 0.000 1.112 21 L HN 0.090 nan 8.230 nan 0.000 0.458 22 K N 2.042 122.553 120.400 0.185 0.000 2.258 22 K HA 0.063 4.384 4.320 0.002 0.000 0.284 22 K C -0.673 176.037 176.600 0.182 0.000 1.051 22 K CA -0.636 55.754 56.287 0.171 0.000 0.923 22 K CB 0.832 33.421 32.500 0.148 0.000 1.046 22 K HN 0.437 nan 8.250 nan 0.000 0.474 23 D N 4.717 125.191 120.400 0.124 0.000 2.344 23 D HA -0.051 4.590 4.640 0.002 0.000 0.253 23 D C 0.284 176.549 176.300 -0.059 0.000 1.255 23 D CA -0.078 53.872 54.000 -0.084 0.000 0.894 23 D CB 0.174 40.969 40.800 -0.009 0.000 1.067 23 D HN 0.519 nan 8.370 nan 0.000 0.492 24 F N 3.521 123.312 119.950 -0.265 0.000 2.743 24 F HA 0.227 4.755 4.527 0.001 0.000 0.297 24 F C 1.234 176.890 175.800 -0.240 0.000 1.131 24 F CA 1.150 59.024 58.000 -0.211 0.000 1.426 24 F CB 0.205 39.050 39.000 -0.260 0.000 1.116 24 F HN 0.566 nan 8.300 nan 0.000 0.583 25 G N 1.400 110.070 108.800 -0.217 0.000 2.615 25 G HA2 -0.176 3.785 3.960 0.002 0.000 0.218 25 G HA3 -0.176 3.785 3.960 0.002 0.000 0.218 25 G C -0.992 173.678 174.900 -0.383 0.000 1.339 25 G CA -0.616 44.249 45.100 -0.391 0.000 0.884 25 G HN 0.216 nan 8.290 nan 0.000 0.559 26 K N 0.298 120.496 120.400 -0.336 0.000 2.143 26 K HA 0.747 5.068 4.320 0.002 0.000 0.272 26 K C 0.135 176.727 176.600 -0.013 0.000 1.001 26 K CA 0.095 56.282 56.287 -0.167 0.000 0.915 26 K CB 1.565 34.070 32.500 0.008 0.000 1.047 26 K HN 0.967 nan 8.250 nan 0.000 0.458 27 T N -0.411 114.030 114.554 -0.189 0.000 2.739 27 T HA 0.348 4.699 4.350 0.002 0.000 0.303 27 T C -1.672 172.837 174.700 -0.318 0.000 1.389 27 T CA -0.599 61.395 62.100 -0.178 0.000 1.001 27 T CB 1.365 70.181 68.868 -0.088 0.000 1.436 27 T HN 0.124 nan 8.240 nan 0.000 0.500 28 V N 4.592 124.420 119.914 -0.144 0.000 2.357 28 V HA 0.515 4.636 4.120 0.002 0.000 0.284 28 V C -2.173 174.038 176.094 0.195 0.000 1.018 28 V CA -1.755 60.507 62.300 -0.063 0.000 0.841 28 V CB 1.464 33.238 31.823 -0.081 0.000 0.991 28 V HN 0.701 nan 8.190 nan 0.000 0.437 29 P HA 0.164 nan 4.420 nan 0.000 0.275 29 P C 0.357 177.667 177.300 0.018 0.000 1.227 29 P CA 0.100 63.256 63.100 0.094 0.000 0.781 29 P CB 1.652 33.349 31.700 -0.006 0.000 0.906 30 V N -0.504 119.400 119.914 -0.017 0.000 3.432 30 V HA 0.623 4.744 4.120 0.002 0.000 0.298 30 V C 0.417 176.515 176.094 0.007 0.000 1.464 30 V CA 0.375 62.687 62.300 0.020 0.000 1.046 30 V CB 0.179 32.056 31.823 0.089 0.000 0.887 30 V HN 0.665 nan 8.190 nan 0.000 0.441 31 G N 0.121 108.911 108.800 -0.017 0.000 2.755 31 G HA2 0.676 4.637 3.960 0.002 0.000 0.297 31 G HA3 0.676 4.637 3.960 0.002 0.000 0.297 31 G C -1.952 172.952 174.900 0.007 0.000 1.441 31 G CA -0.464 44.651 45.100 0.027 0.000 0.964 31 G HN 0.380 nan 8.290 nan 0.000 0.540 32 I N 1.235 121.818 120.570 0.022 0.000 2.500 32 I HA 0.483 4.654 4.170 0.002 0.000 0.286 32 I C -1.716 174.414 176.117 0.022 0.000 1.063 32 I CA -0.749 60.559 61.300 0.013 0.000 1.062 32 I CB 1.892 39.888 38.000 -0.006 0.000 1.223 32 I HN 0.306 nan 8.210 nan 0.000 0.435 33 D N 7.122 127.531 120.400 0.015 0.000 2.788 33 D HA 0.206 4.847 4.640 0.002 0.000 0.247 33 D C -1.032 175.241 176.300 -0.044 0.000 1.236 33 D CA -0.297 53.700 54.000 -0.006 0.000 0.898 33 D CB 2.491 43.294 40.800 0.005 0.000 1.401 33 D HN 0.553 nan 8.370 nan 0.000 0.549 34 E N 1.604 121.783 120.200 -0.034 0.000 2.338 34 E HA 0.235 4.586 4.350 0.002 0.000 0.272 34 E C -0.790 175.773 176.600 -0.061 0.000 1.029 34 E CA -0.094 56.281 56.400 -0.042 0.000 0.872 34 E CB 1.076 30.762 29.700 -0.024 0.000 1.015 34 E HN 0.366 nan 8.360 nan 0.000 0.417 35 E N 3.473 123.628 120.200 -0.075 0.000 2.321 35 E HA 0.059 4.410 4.350 0.002 0.000 0.281 35 E C -1.180 175.381 176.600 -0.065 0.000 0.910 35 E CA -0.760 55.592 56.400 -0.080 0.000 0.770 35 E CB 0.627 30.252 29.700 -0.126 0.000 1.225 35 E HN 0.715 nan 8.360 nan 0.000 0.417 36 N N 3.218 121.888 118.700 -0.051 0.000 2.696 36 N HA -0.295 4.446 4.740 0.002 0.000 0.271 36 N C 0.565 176.055 175.510 -0.033 0.000 0.997 36 N CA 1.541 54.567 53.050 -0.040 0.000 0.801 36 N CB -1.748 36.713 38.487 -0.043 0.000 0.913 36 N HN 0.997 nan 8.380 nan 0.000 0.557 37 G N -1.429 107.355 108.800 -0.026 0.000 2.184 37 G HA2 -0.342 3.619 3.960 0.002 0.000 0.264 37 G HA3 -0.342 3.619 3.960 0.002 0.000 0.264 37 G C -0.122 174.769 174.900 -0.015 0.000 0.975 37 G CA 0.783 45.873 45.100 -0.018 0.000 0.642 37 G HN 0.865 nan 8.290 nan 0.000 0.536 38 M N 0.043 119.628 119.600 -0.025 0.000 2.501 38 M HA 0.749 5.229 4.480 0.002 0.000 0.293 38 M C -0.735 175.546 176.300 -0.031 0.000 1.192 38 M CA -0.926 54.362 55.300 -0.021 0.000 0.886 38 M CB 1.753 34.339 32.600 -0.023 0.000 1.710 38 M HN 0.055 nan 8.290 nan 0.000 0.457 39 I N 3.985 124.547 120.570 -0.012 0.000 2.315 39 I HA 0.301 4.472 4.170 0.002 0.000 0.291 39 I C -0.409 175.697 176.117 -0.017 0.000 1.006 39 I CA -0.514 60.778 61.300 -0.013 0.000 1.265 39 I CB 0.979 38.985 38.000 0.011 0.000 1.387 39 I HN 0.544 nan 8.210 nan 0.000 0.475 40 K N 6.061 126.427 120.400 -0.057 0.000 2.211 40 K HA 0.547 4.868 4.320 0.002 0.000 0.275 40 K C -0.978 175.655 176.600 0.054 0.000 1.024 40 K CA -0.601 55.648 56.287 -0.063 0.000 0.887 40 K CB 2.033 34.318 32.500 -0.359 0.000 1.084 40 K HN 0.310 nan 8.250 nan 0.000 0.463 41 V N 2.313 122.297 119.914 0.116 0.000 2.459 41 V HA 0.266 4.387 4.120 0.002 0.000 0.295 41 V C -0.098 175.979 176.094 -0.029 0.000 1.029 41 V CA -0.785 61.494 62.300 -0.036 0.000 0.874 41 V CB 1.575 33.279 31.823 -0.200 0.000 0.985 41 V HN 0.895 nan 8.190 nan 0.000 0.438 42 S N 3.735 119.350 115.700 -0.142 0.000 2.537 42 S HA 0.891 5.362 4.470 0.002 0.000 0.301 42 S C -1.058 173.313 174.600 -0.382 0.000 1.092 42 S CA -0.605 57.523 58.200 -0.119 0.000 1.048 42 S CB 1.693 64.921 63.200 0.048 0.000 1.053 42 S HN 0.324 nan 8.310 nan 0.000 0.501 43 F N 0.824 120.859 119.950 0.141 0.000 2.611 43 F HA 0.546 5.074 4.527 0.001 0.000 0.324 43 F C 0.473 176.291 175.800 0.030 0.000 1.061 43 F CA -1.584 56.454 58.000 0.062 0.000 0.954 43 F CB 1.568 40.576 39.000 0.014 0.000 1.301 43 F HN 0.720 nan 8.300 nan 0.000 0.482 44 M N 1.677 121.373 119.600 0.161 0.000 2.250 44 M HA 0.304 4.785 4.480 0.002 0.000 0.337 44 M C 0.581 176.606 176.300 -0.459 0.000 1.161 44 M CA -0.124 55.024 55.300 -0.254 0.000 1.088 44 M CB 0.556 33.062 32.600 -0.157 0.000 1.639 44 M HN 0.812 nan 8.290 nan 0.000 0.447 45 L N 0.676 121.150 121.223 -1.247 0.000 3.246 45 L HA -0.218 4.123 4.340 0.002 0.000 0.368 45 L C 0.819 177.607 176.870 -0.137 0.000 3.893 45 L CA 2.869 57.191 54.840 -0.865 0.000 1.714 45 L CB -2.056 39.586 42.059 -0.696 0.000 3.108 45 L HN 1.165 nan 8.230 nan 0.000 0.819 46 T N 0.880 115.499 114.554 0.108 0.000 2.928 46 T HA 0.179 4.530 4.350 0.002 0.000 0.305 46 T C 0.981 175.931 174.700 0.415 0.000 1.035 46 T CA 0.855 63.180 62.100 0.375 0.000 1.145 46 T CB 0.793 69.952 68.868 0.486 0.000 0.963 46 T HN 0.462 nan 8.240 nan 0.000 0.545 47 Q N 2.231 122.181 119.800 0.250 0.000 2.403 47 Q HA 0.117 4.458 4.340 0.002 0.000 0.203 47 Q C 0.627 176.658 176.000 0.053 0.000 0.932 47 Q CA 0.320 56.109 55.803 -0.025 0.000 0.945 47 Q CB 0.341 28.797 28.738 -0.470 0.000 1.045 47 Q HN 0.693 nan 8.270 nan 0.000 0.511 48 Q N -0.010 119.881 119.800 0.151 0.000 2.259 48 Q HA 0.277 4.618 4.340 0.002 0.000 0.246 48 Q C -0.827 175.161 176.000 -0.020 0.000 0.920 48 Q CA -0.293 55.539 55.803 0.048 0.000 0.895 48 Q CB 0.912 29.642 28.738 -0.013 0.000 1.220 48 Q HN 0.136 nan 8.270 nan 0.000 0.439 49 F N 1.087 121.035 119.950 -0.003 0.000 2.384 49 F HA 0.299 4.827 4.527 0.002 0.000 0.338 49 F C -0.264 175.394 175.800 -0.238 0.000 1.103 49 F CA -0.321 57.679 58.000 -0.000 0.000 1.157 49 F CB 0.663 39.664 39.000 0.002 0.000 1.167 49 F HN 0.442 nan 8.300 nan 0.000 0.529 50 Y N 0.567 121.037 120.300 0.283 0.000 2.587 50 Y HA 0.427 4.978 4.550 0.001 0.000 0.337 50 Y C -0.323 175.647 175.900 0.116 0.000 1.065 50 Y CA -1.062 57.146 58.100 0.180 0.000 1.126 50 Y CB 1.689 40.285 38.460 0.226 0.000 1.279 50 Y HN 0.492 nan 8.280 nan 0.000 0.489 51 E N 1.575 121.902 120.200 0.212 0.000 2.312 51 E HA 0.720 5.071 4.350 0.002 0.000 0.267 51 E C -1.800 174.868 176.600 0.115 0.000 0.894 51 E CA -0.976 55.492 56.400 0.114 0.000 0.773 51 E CB 3.205 32.937 29.700 0.054 0.000 1.241 51 E HN 0.644 nan 8.360 nan 0.000 0.432 52 I N 0.981 121.601 120.570 0.083 0.000 2.656 52 I HA 0.340 4.511 4.170 0.002 0.000 0.292 52 I C -1.295 174.861 176.117 0.064 0.000 1.144 52 I CA -0.938 60.415 61.300 0.088 0.000 1.038 52 I CB 1.960 40.025 38.000 0.108 0.000 1.244 52 I HN 0.509 nan 8.210 nan 0.000 0.420 53 K N 7.935 128.373 120.400 0.064 0.000 2.249 53 K HA 0.335 4.656 4.320 0.002 0.000 0.280 53 K C -2.264 174.363 176.600 0.044 0.000 1.033 53 K CA -1.391 54.923 56.287 0.045 0.000 0.946 53 K CB 0.672 33.197 32.500 0.041 0.000 1.005 53 K HN 0.320 nan 8.250 nan 0.000 0.469 54 P HA -0.005 nan 4.420 nan 0.000 0.237 54 P C -0.767 176.543 177.300 0.015 0.000 1.788 54 P CA -0.245 62.868 63.100 0.022 0.000 1.061 54 P CB -0.231 31.476 31.700 0.012 0.000 1.967 55 T N -2.063 112.503 114.554 0.019 0.000 2.952 55 T HA 0.351 4.702 4.350 0.002 0.000 0.286 55 T C 1.325 176.022 174.700 -0.005 0.000 1.024 55 T CA -0.855 61.251 62.100 0.010 0.000 1.029 55 T CB 1.867 70.746 68.868 0.017 0.000 1.094 55 T HN -0.038 nan 8.240 nan 0.000 0.515 56 K N 0.465 120.857 120.400 -0.013 0.000 2.103 56 K HA -0.165 4.156 4.320 0.002 0.000 0.207 56 K C 2.292 178.862 176.600 -0.051 0.000 1.048 56 K CA 1.947 58.217 56.287 -0.028 0.000 0.930 56 K CB -0.089 32.396 32.500 -0.025 0.000 0.716 56 K HN 0.889 nan 8.250 nan 0.000 0.444 57 E N 0.322 120.496 120.200 -0.044 0.000 2.347 57 E HA -0.126 4.225 4.350 0.002 0.000 0.196 57 E C 0.966 177.490 176.600 -0.126 0.000 1.008 57 E CA 0.825 57.180 56.400 -0.074 0.000 0.852 57 E CB 0.032 29.715 29.700 -0.029 0.000 0.783 57 E HN 0.153 nan 8.360 nan 0.000 0.505 58 N N 1.608 120.278 118.700 -0.049 0.000 2.280 58 N HA -0.055 4.685 4.740 0.002 0.000 0.192 58 N C 1.377 176.853 175.510 -0.057 0.000 1.109 58 N CA 0.685 53.732 53.050 -0.006 0.000 0.855 58 N CB 0.280 38.841 38.487 0.123 0.000 0.974 58 N HN 0.554 nan 8.380 nan 0.000 0.482 59 E N 0.392 120.537 120.200 -0.091 0.000 2.110 59 E HA -0.191 4.160 4.350 0.002 0.000 0.193 59 E C 0.900 177.460 176.600 -0.068 0.000 0.988 59 E CA 0.975 57.341 56.400 -0.057 0.000 0.804 59 E CB 0.043 29.715 29.700 -0.047 0.000 0.745 59 E HN 0.091 nan 8.360 nan 0.000 0.458 60 Q N 0.048 119.751 119.800 -0.162 0.000 2.096 60 Q HA -0.089 4.252 4.340 0.002 0.000 0.197 60 Q C 2.009 178.003 176.000 -0.010 0.000 0.964 60 Q CA 1.154 56.884 55.803 -0.121 0.000 0.838 60 Q CB -0.547 28.088 28.738 -0.172 0.000 0.906 60 Q HN 0.463 nan 8.270 nan 0.000 0.444 61 Y N 0.858 121.175 120.300 0.028 0.000 2.165 61 Y HA -0.157 4.394 4.550 0.002 0.000 0.286 61 Y C 2.303 178.229 175.900 0.043 0.000 1.155 61 Y CA 0.365 58.491 58.100 0.043 0.000 1.164 61 Y CB -0.881 37.609 38.460 0.050 0.000 0.978 61 Y HN 0.050 nan 8.280 nan 0.000 0.513 62 I N -0.627 120.050 120.570 0.179 0.000 2.252 62 I HA -0.218 3.953 4.170 0.002 0.000 0.245 62 I C 2.669 178.831 176.117 0.076 0.000 1.102 62 I CA 1.435 62.800 61.300 0.109 0.000 1.385 62 I CB -0.882 37.161 38.000 0.071 0.000 1.064 62 I HN 0.247 nan 8.210 nan 0.000 0.414 63 G N 0.667 109.502 108.800 0.058 0.000 2.418 63 G HA2 -0.244 3.717 3.960 0.002 0.000 0.217 63 G HA3 -0.244 3.717 3.960 0.002 0.000 0.217 63 G C 1.732 176.666 174.900 0.056 0.000 1.158 63 G CA 0.576 45.701 45.100 0.042 0.000 0.771 63 G HN 0.218 nan 8.290 nan 0.000 0.545 64 M N -0.073 119.578 119.600 0.085 0.000 2.080 64 M HA -0.007 4.474 4.480 0.002 0.000 0.260 64 M C 2.574 178.924 176.300 0.082 0.000 1.068 64 M CA 1.221 56.577 55.300 0.094 0.000 1.109 64 M CB -0.444 32.241 32.600 0.142 0.000 1.342 64 M HN 0.148 nan 8.290 nan 0.000 0.405 65 L N -0.668 120.609 121.223 0.091 0.000 2.046 65 L HA -0.207 4.134 4.340 0.002 0.000 0.208 65 L C 2.667 179.558 176.870 0.036 0.000 1.077 65 L CA 1.351 56.232 54.840 0.068 0.000 0.747 65 L CB -0.617 41.482 42.059 0.068 0.000 0.896 65 L HN 0.274 nan 8.230 nan 0.000 0.432 66 R N -0.503 120.017 120.500 0.034 0.000 2.081 66 R HA -0.168 4.173 4.340 0.002 0.000 0.235 66 R C 2.369 178.678 176.300 0.016 0.000 1.131 66 R CA 1.143 57.254 56.100 0.019 0.000 0.960 66 R CB -0.269 30.042 30.300 0.018 0.000 0.856 66 R HN 0.402 nan 8.270 nan 0.000 0.436 67 Q N 0.019 119.833 119.800 0.022 0.000 2.119 67 Q HA -0.039 4.302 4.340 0.002 0.000 0.201 67 Q C 2.104 178.113 176.000 0.015 0.000 0.972 67 Q CA 1.581 57.394 55.803 0.018 0.000 0.847 67 Q CB -0.202 28.550 28.738 0.023 0.000 0.903 67 Q HN 0.337 nan 8.270 nan 0.000 0.433 68 A N 0.256 123.089 122.820 0.021 0.000 1.930 68 A HA -0.079 4.242 4.320 0.002 0.000 0.217 68 A C 2.433 180.020 177.584 0.005 0.000 1.175 68 A CA 1.143 53.189 52.037 0.014 0.000 0.627 68 A CB -0.483 18.533 19.000 0.026 0.000 0.815 68 A HN 0.189 nan 8.150 nan 0.000 0.443 69 V N 0.278 120.194 119.914 0.004 0.000 2.307 69 V HA -0.271 3.850 4.120 0.002 0.000 0.245 69 V C 2.525 178.613 176.094 -0.009 0.000 1.045 69 V CA 2.365 64.661 62.300 -0.006 0.000 1.024 69 V CB -0.634 31.182 31.823 -0.012 0.000 0.651 69 V HN 0.687 nan 8.190 nan 0.000 0.449 70 K N 0.433 120.829 120.400 -0.007 0.000 2.044 70 K HA -0.232 4.089 4.320 0.002 0.000 0.210 70 K C 1.542 178.134 176.600 -0.013 0.000 1.049 70 K CA 2.427 58.708 56.287 -0.011 0.000 0.927 70 K CB -0.208 32.289 32.500 -0.005 0.000 0.713 70 K HN 0.600 nan 8.250 nan 0.000 0.443 71 N N 0.303 118.998 118.700 -0.008 0.000 2.280 71 N HA -0.015 4.726 4.740 0.002 0.000 0.192 71 N C -0.931 174.572 175.510 -0.011 0.000 1.109 71 N CA 0.017 53.061 53.050 -0.009 0.000 0.855 71 N CB 0.615 39.100 38.487 -0.002 0.000 0.974 71 N HN 0.198 nan 8.380 nan 0.000 0.482 72 E N 0.881 121.074 120.200 -0.012 0.000 2.230 72 E HA -0.200 4.151 4.350 0.002 0.000 0.206 72 E C -1.252 175.339 176.600 -0.015 0.000 1.309 72 E CA 0.014 56.408 56.400 -0.010 0.000 0.697 72 E CB -1.061 28.632 29.700 -0.011 0.000 1.146 72 E HN 0.210 nan 8.360 nan 0.000 0.363 73 S N 1.388 117.072 115.700 -0.028 0.000 2.532 73 S HA 0.617 5.088 4.470 0.002 0.000 0.301 73 S C -2.391 172.138 174.600 -0.119 0.000 1.083 73 S CA -1.168 57.003 58.200 -0.047 0.000 1.025 73 S CB 2.040 65.230 63.200 -0.016 0.000 1.056 73 S HN 0.202 nan 8.310 nan 0.000 0.494 74 P HA 0.405 nan 4.420 nan 0.000 0.276 74 P C -0.774 176.427 177.300 -0.165 0.000 1.244 74 P CA -0.390 62.471 63.100 -0.398 0.000 0.801 74 P CB 0.744 32.001 31.700 -0.740 0.000 1.006 75 V N -1.546 118.288 119.914 -0.132 0.000 3.160 75 V HA 0.522 4.643 4.120 0.002 0.000 0.310 75 V C -0.963 175.143 176.094 0.020 0.000 1.181 75 V CA -1.016 61.286 62.300 0.003 0.000 1.047 75 V CB 1.827 33.691 31.823 0.068 0.000 1.068 75 V HN 0.664 nan 8.190 nan 0.000 0.441 76 H N 1.477 120.545 119.070 -0.003 0.000 2.504 76 H HA 0.689 5.246 4.556 0.001 0.000 0.322 76 H C -1.072 174.217 175.328 -0.064 0.000 1.055 76 H CA -0.982 55.039 56.048 -0.045 0.000 1.231 76 H CB 1.272 31.055 29.762 0.036 0.000 1.417 76 H HN 0.603 nan 8.280 nan 0.000 0.472 77 I N 6.326 126.949 120.570 0.089 0.000 2.412 77 I HA 0.184 4.355 4.170 0.002 0.000 0.296 77 I C -0.683 175.298 176.117 -0.227 0.000 0.987 77 I CA -0.380 60.889 61.300 -0.053 0.000 1.180 77 I CB 0.894 38.723 38.000 -0.286 0.000 1.340 77 I HN 0.574 nan 8.210 nan 0.000 0.455 78 F N 5.832 125.760 119.950 -0.037 0.000 2.507 78 F HA 0.548 5.076 4.527 0.002 0.000 0.325 78 F C -0.040 175.746 175.800 -0.023 0.000 1.116 78 F CA -0.629 57.359 58.000 -0.020 0.000 0.930 78 F CB 1.727 40.671 39.000 -0.094 0.000 1.146 78 F HN 0.094 nan 8.300 nan 0.000 0.447 79 L N 2.941 124.272 121.223 0.181 0.000 2.331 79 L HA 0.491 4.832 4.340 0.002 0.000 0.275 79 L C -0.171 176.784 176.870 0.141 0.000 1.022 79 L CA -1.234 53.691 54.840 0.141 0.000 0.812 79 L CB 1.751 43.903 42.059 0.155 0.000 1.257 79 L HN 0.537 nan 8.230 nan 0.000 0.435 80 K N 2.751 123.221 120.400 0.117 0.000 2.436 80 K HA 0.147 4.468 4.320 0.002 0.000 0.275 80 K C -2.247 174.413 176.600 0.102 0.000 0.999 80 K CA -1.421 54.924 56.287 0.097 0.000 0.980 80 K CB 0.087 32.636 32.500 0.081 0.000 0.919 80 K HN 0.288 nan 8.250 nan 0.000 0.484 81 P HA -0.126 nan 4.420 nan 0.000 0.266 81 P C -0.722 176.627 177.300 0.080 0.000 1.195 81 P CA 0.213 63.364 63.100 0.086 0.000 0.768 81 P CB 0.323 32.064 31.700 0.069 0.000 0.838 82 N N -0.989 117.762 118.700 0.085 0.000 2.735 82 N HA -0.150 4.591 4.740 0.002 0.000 0.248 82 N C -0.111 175.443 175.510 0.073 0.000 1.083 82 N CA 1.499 54.593 53.050 0.075 0.000 0.703 82 N CB -1.756 36.764 38.487 0.056 0.000 1.005 82 N HN 0.755 nan 8.380 nan 0.000 0.550 83 S N -0.995 114.761 115.700 0.093 0.000 2.643 83 S HA 0.493 4.964 4.470 0.002 0.000 0.270 83 S C 0.297 174.966 174.600 0.114 0.000 1.166 83 S CA -0.555 57.695 58.200 0.084 0.000 0.815 83 S CB 1.341 64.587 63.200 0.076 0.000 1.139 83 S HN 0.121 nan 8.310 nan 0.000 0.472 84 N N 0.105 118.852 118.700 0.080 0.000 2.251 84 N HA 0.106 4.846 4.740 0.002 0.000 0.217 84 N C -0.138 175.491 175.510 0.199 0.000 1.124 84 N CA -0.285 52.820 53.050 0.091 0.000 0.843 84 N CB 0.107 38.501 38.487 -0.155 0.000 1.024 84 N HN 0.814 nan 8.380 nan 0.000 0.501 85 E N 1.099 121.391 120.200 0.154 0.000 2.200 85 E HA 0.247 4.598 4.350 0.002 0.000 0.283 85 E C -0.483 176.204 176.600 0.145 0.000 1.015 85 E CA -0.605 55.878 56.400 0.139 0.000 0.819 85 E CB 0.922 30.678 29.700 0.093 0.000 1.081 85 E HN 0.201 nan 8.360 nan 0.000 0.397 86 I N 4.228 124.884 120.570 0.143 0.000 2.471 86 I HA 0.098 4.269 4.170 0.002 0.000 0.286 86 I C 1.292 177.452 176.117 0.072 0.000 1.079 86 I CA 0.251 61.611 61.300 0.099 0.000 1.398 86 I CB 1.200 39.262 38.000 0.104 0.000 1.403 86 I HN 0.775 nan 8.210 nan 0.000 0.530 87 G N 5.716 114.545 108.800 0.047 0.000 2.762 87 G HA2 0.101 4.061 3.960 0.002 0.000 0.209 87 G HA3 0.101 4.061 3.960 0.002 0.000 0.209 87 G C 0.354 175.176 174.900 -0.129 0.000 1.134 87 G CA 0.096 45.208 45.100 0.021 0.000 0.781 87 G HN 0.546 nan 8.290 nan 0.000 0.528 88 K N -0.313 119.926 120.400 -0.268 0.000 2.557 88 K HA 0.515 4.835 4.320 0.002 0.000 0.261 88 K C -2.060 174.259 176.600 -0.468 0.000 0.932 88 K CA -0.553 55.278 56.287 -0.759 0.000 0.829 88 K CB 2.516 34.684 32.500 -0.554 0.000 1.358 88 K HN -0.124 nan 8.250 nan 0.000 0.430 89 V N 2.800 122.269 119.914 -0.743 0.000 2.588 89 V HA 0.456 4.577 4.120 0.002 0.000 0.304 89 V C -0.777 175.336 176.094 0.032 0.000 1.042 89 V CA -0.730 61.497 62.300 -0.121 0.000 0.877 89 V CB 1.710 33.544 31.823 0.018 0.000 0.996 89 V HN 0.808 nan 8.190 nan 0.000 0.425 90 E N 1.533 121.834 120.200 0.167 0.000 2.299 90 E HA 0.556 4.907 4.350 0.002 0.000 0.265 90 E C -0.486 176.225 176.600 0.185 0.000 0.911 90 E CA -0.658 55.849 56.400 0.178 0.000 0.789 90 E CB 2.262 32.073 29.700 0.186 0.000 1.246 90 E HN 0.789 nan 8.360 nan 0.000 0.427 91 S N 0.341 116.131 115.700 0.150 0.000 2.593 91 S HA 0.487 4.958 4.470 0.002 0.000 0.269 91 S C 0.080 174.758 174.600 0.130 0.000 1.334 91 S CA -0.831 57.442 58.200 0.121 0.000 1.015 91 S CB 1.131 64.388 63.200 0.096 0.000 0.912 91 S HN 0.562 nan 8.310 nan 0.000 0.541 92 A N 1.840 124.716 122.820 0.093 0.000 2.293 92 A HA 0.667 4.988 4.320 0.002 0.000 0.302 92 A C 0.678 178.315 177.584 0.089 0.000 1.119 92 A CA -0.438 51.652 52.037 0.087 0.000 0.823 92 A CB 0.287 19.314 19.000 0.044 0.000 1.097 92 A HN 1.372 nan 8.150 nan 0.000 0.491 93 S N 1.306 117.063 115.700 0.096 0.000 2.614 93 S HA 0.369 4.840 4.470 0.002 0.000 0.265 93 S C -2.011 172.640 174.600 0.085 0.000 1.303 93 S CA -0.783 57.467 58.200 0.084 0.000 1.000 93 S CB 0.427 63.675 63.200 0.079 0.000 0.935 93 S HN 0.410 nan 8.310 nan 0.000 0.551 94 P HA -0.110 nan 4.420 nan 0.000 0.218 94 P C 1.522 178.873 177.300 0.086 0.000 1.148 94 P CA 0.934 64.076 63.100 0.070 0.000 0.822 94 P CB 0.019 31.751 31.700 0.054 0.000 0.784 95 E N 0.171 120.421 120.200 0.083 0.000 2.077 95 E HA -0.207 4.143 4.350 0.002 0.000 0.193 95 E C 1.358 178.045 176.600 0.146 0.000 0.989 95 E CA 1.358 57.812 56.400 0.090 0.000 0.800 95 E CB -0.509 29.225 29.700 0.057 0.000 0.746 95 E HN 0.183 nan 8.360 nan 0.000 0.452 96 D N 0.220 120.720 120.400 0.167 0.000 2.097 96 D HA -0.133 4.508 4.640 0.002 0.000 0.195 96 D C 2.153 178.684 176.300 0.385 0.000 0.989 96 D CA 0.987 55.165 54.000 0.297 0.000 0.827 96 D CB -0.306 40.638 40.800 0.239 0.000 0.966 96 D HN 0.091 nan 8.370 nan 0.000 0.456 97 V N 0.950 120.999 119.914 0.225 0.000 2.332 97 V HA -0.238 3.883 4.120 0.002 0.000 0.248 97 V C 2.592 178.795 176.094 0.182 0.000 1.055 97 V CA 1.587 63.995 62.300 0.181 0.000 1.038 97 V CB -0.409 31.475 31.823 0.103 0.000 0.651 97 V HN 0.129 nan 8.190 nan 0.000 0.450 98 R N -1.325 119.268 120.500 0.155 0.000 2.073 98 R HA -0.210 4.130 4.340 0.002 0.000 0.234 98 R C 2.395 178.769 176.300 0.124 0.000 1.134 98 R CA 2.130 58.300 56.100 0.116 0.000 0.952 98 R CB -0.426 29.933 30.300 0.098 0.000 0.850 98 R HN 0.628 nan 8.270 nan 0.000 0.433 99 Y N 0.159 120.483 120.300 0.041 0.000 2.145 99 Y HA -0.212 4.339 4.550 0.001 0.000 0.286 99 Y C 1.705 177.543 175.900 -0.104 0.000 1.145 99 Y CA 1.713 59.777 58.100 -0.060 0.000 1.148 99 Y CB -0.566 37.813 38.460 -0.134 0.000 0.981 99 Y HN -0.018 nan 8.280 nan 0.000 0.507 100 F N 0.682 120.575 119.950 -0.096 0.000 2.216 100 F HA -0.144 4.384 4.527 0.001 0.000 0.300 100 F C 2.277 177.971 175.800 -0.176 0.000 1.085 100 F CA 1.640 59.527 58.000 -0.188 0.000 1.326 100 F CB -0.324 38.663 39.000 -0.021 0.000 1.027 100 F HN -0.028 nan 8.300 nan 0.000 0.497 101 K N -0.347 120.083 120.400 0.049 0.000 2.147 101 K HA -0.156 4.165 4.320 0.002 0.000 0.205 101 K C 2.179 178.736 176.600 -0.072 0.000 1.049 101 K CA 1.837 58.124 56.287 0.001 0.000 0.936 101 K CB -0.489 32.024 32.500 0.021 0.000 0.722 101 K HN 0.377 nan 8.250 nan 0.000 0.446 102 T N -0.282 114.183 114.554 -0.149 0.000 2.857 102 T HA -0.081 4.270 4.350 0.002 0.000 0.266 102 T C 1.969 176.533 174.700 -0.226 0.000 1.048 102 T CA 1.079 63.078 62.100 -0.168 0.000 1.139 102 T CB -0.405 68.366 68.868 -0.161 0.000 0.874 102 T HN 0.373 nan 8.240 nan 0.000 0.455 103 I N -1.632 118.704 120.570 -0.389 0.000 3.035 103 I HA 0.433 4.604 4.170 0.002 0.000 0.271 103 I C 0.567 176.553 176.117 -0.218 0.000 1.190 103 I CA -0.137 60.928 61.300 -0.391 0.000 1.472 103 I CB 0.009 37.607 38.000 -0.669 0.000 1.116 103 I HN 0.089 nan 8.210 nan 0.000 0.443 104 L N 2.006 123.153 121.223 -0.127 0.000 2.313 104 L HA 0.561 4.902 4.340 0.002 0.000 0.273 104 L C -0.430 176.421 176.870 -0.032 0.000 1.028 104 L CA 0.148 54.968 54.840 -0.033 0.000 0.871 104 L CB 0.930 43.024 42.059 0.058 0.000 1.242 104 L HN 0.147 nan 8.230 nan 0.000 0.434 105 T N 2.338 116.871 114.554 -0.035 0.000 2.906 105 T HA 0.450 4.800 4.350 0.002 0.000 0.295 105 T C 0.534 175.189 174.700 -0.076 0.000 1.075 105 T CA -0.577 61.506 62.100 -0.030 0.000 1.005 105 T CB 1.285 70.165 68.868 0.020 0.000 1.136 105 T HN 0.476 nan 8.240 nan 0.000 0.498 106 K N 1.386 121.735 120.400 -0.085 0.000 2.358 106 K HA 0.192 4.513 4.320 0.002 0.000 0.197 106 K C -0.030 176.526 176.600 -0.074 0.000 1.025 106 K CA 0.092 56.293 56.287 -0.143 0.000 1.104 106 K CB 0.522 32.945 32.500 -0.128 0.000 0.855 106 K HN 0.552 nan 8.250 nan 0.000 0.531 107 E N 2.297 122.496 120.200 -0.002 0.000 1.791 107 E HA 0.051 4.402 4.350 0.002 0.000 0.263 107 E C -0.276 176.393 176.600 0.115 0.000 1.213 107 E CA -0.090 56.331 56.400 0.034 0.000 0.991 107 E CB 0.228 29.945 29.700 0.028 0.000 1.068 107 E HN -0.175 nan 8.360 nan 0.000 0.417 108 V N 3.421 123.401 119.914 0.111 0.000 2.572 108 V HA 0.043 4.164 4.120 0.002 0.000 0.291 108 V C 0.598 176.773 176.094 0.134 0.000 1.039 108 V CA 0.333 62.774 62.300 0.235 0.000 1.055 108 V CB 0.419 32.362 31.823 0.200 0.000 0.969 108 V HN 0.406 nan 8.190 nan 0.000 0.482 109 K N 3.114 123.565 120.400 0.086 0.000 2.578 109 K HA 0.541 4.862 4.320 0.002 0.000 0.250 109 K C 0.201 176.743 176.600 -0.096 0.000 0.955 109 K CA -0.356 55.881 56.287 -0.082 0.000 0.825 109 K CB 1.954 34.327 32.500 -0.213 0.000 1.151 109 K HN 0.870 nan 8.250 nan 0.000 0.432 110 G N 1.234 110.028 108.800 -0.010 0.000 2.599 110 G HA2 0.074 4.035 3.960 0.002 0.000 0.264 110 G HA3 0.074 4.035 3.960 0.002 0.000 0.264 110 G C -0.461 174.431 174.900 -0.014 0.000 1.200 110 G CA -0.214 44.899 45.100 0.023 0.000 0.896 110 G HN 0.476 nan 8.290 nan 0.000 0.536 111 Q N -0.827 118.984 119.800 0.017 0.000 2.283 111 Q HA 0.100 4.441 4.340 0.002 0.000 0.301 111 Q C 1.534 177.530 176.000 -0.008 0.000 1.063 111 Q CA 1.148 56.955 55.803 0.006 0.000 0.952 111 Q CB 0.787 29.539 28.738 0.024 0.000 1.166 111 Q HN 0.595 nan 8.270 nan 0.000 0.381 112 T N -0.004 114.539 114.554 -0.019 0.000 3.051 112 T HA 0.160 4.510 4.350 0.002 0.000 0.255 112 T C 0.374 175.064 174.700 -0.016 0.000 1.085 112 T CA 0.066 62.154 62.100 -0.020 0.000 1.109 112 T CB 0.082 68.933 68.868 -0.028 0.000 0.921 112 T HN 0.467 nan 8.240 nan 0.000 0.488 113 N N 2.436 121.126 118.700 -0.015 0.000 2.529 113 N HA 0.212 4.953 4.740 0.002 0.000 0.278 113 N C -0.424 175.077 175.510 -0.014 0.000 1.146 113 N CA -0.248 52.791 53.050 -0.017 0.000 0.980 113 N CB 0.817 39.291 38.487 -0.021 0.000 1.124 113 N HN 0.174 nan 8.380 nan 0.000 0.458 114 K N 2.551 122.940 120.400 -0.018 0.000 2.349 114 K HA 0.362 4.683 4.320 0.002 0.000 0.288 114 K C -0.174 176.409 176.600 -0.028 0.000 1.058 114 K CA -0.068 56.209 56.287 -0.017 0.000 0.953 114 K CB 0.299 32.787 32.500 -0.019 0.000 0.997 114 K HN 0.459 nan 8.250 nan 0.000 0.477 115 L N 0.918 122.131 121.223 -0.018 0.000 2.415 115 L HA 0.505 4.846 4.340 0.002 0.000 0.256 115 L C -0.377 176.494 176.870 0.002 0.000 1.010 115 L CA -1.281 53.542 54.840 -0.028 0.000 0.826 115 L CB 2.022 44.076 42.059 -0.007 0.000 1.405 115 L HN 0.491 nan 8.230 nan 0.000 0.410 116 A N 0.143 122.963 122.820 -0.000 0.000 2.362 116 A HA 0.454 4.775 4.320 0.002 0.000 0.276 116 A C 0.839 178.536 177.584 0.188 0.000 1.153 116 A CA 0.106 52.200 52.037 0.094 0.000 0.813 116 A CB 0.594 19.666 19.000 0.121 0.000 1.081 116 A HN 0.842 nan 8.150 nan 0.000 0.507 117 S N 1.581 117.358 115.700 0.128 0.000 2.527 117 S HA 0.140 4.611 4.470 0.002 0.000 0.222 117 S C 0.313 174.974 174.600 0.102 0.000 0.985 117 S CA 0.466 58.731 58.200 0.108 0.000 0.921 117 S CB -0.221 63.020 63.200 0.069 0.000 0.772 117 S HN 0.509 nan 8.310 nan 0.000 0.529 118 V N 2.426 122.411 119.914 0.119 0.000 2.444 118 V HA 0.471 4.592 4.120 0.002 0.000 0.294 118 V C -0.591 175.550 176.094 0.078 0.000 1.022 118 V CA -0.961 61.383 62.300 0.073 0.000 0.850 118 V CB 1.299 33.147 31.823 0.042 0.000 0.992 118 V HN 0.230 nan 8.190 nan 0.000 0.426 119 I N 8.520 129.060 120.570 -0.051 0.000 2.588 119 I HA 0.236 4.407 4.170 0.002 0.000 0.283 119 I C -0.831 175.277 176.117 -0.014 0.000 1.119 119 I CA -1.624 59.532 61.300 -0.241 0.000 1.419 119 I CB 1.097 38.867 38.000 -0.383 0.000 1.394 119 I HN 0.444 nan 8.210 nan 0.000 0.562 120 P HA -0.054 nan 4.420 nan 0.000 0.221 120 P C -0.706 176.636 177.300 0.070 0.000 1.150 120 P CA 1.111 64.253 63.100 0.071 0.000 0.800 120 P CB 0.012 31.771 31.700 0.098 0.000 0.787 121 D N -3.802 116.642 120.400 0.074 0.000 2.671 121 D HA 0.025 4.666 4.640 0.002 0.000 0.273 121 D C 0.310 176.649 176.300 0.066 0.000 1.264 121 D CA -0.862 53.198 54.000 0.100 0.000 0.788 121 D CB 0.643 41.476 40.800 0.055 0.000 1.324 121 D HN -0.289 nan 8.370 nan 0.000 0.424 122 V N 0.354 120.302 119.914 0.057 0.000 2.667 122 V HA -0.009 4.112 4.120 0.002 0.000 0.252 122 V C 2.142 178.164 176.094 -0.120 0.000 1.065 122 V CA 2.406 64.634 62.300 -0.120 0.000 1.083 122 V CB -0.741 31.037 31.823 -0.076 0.000 0.692 122 V HN 0.746 nan 8.190 nan 0.000 0.468 123 A N -0.579 122.211 122.820 -0.050 0.000 1.908 123 A HA -0.207 4.114 4.320 0.002 0.000 0.218 123 A C 2.331 179.890 177.584 -0.043 0.000 1.181 123 A CA 2.644 54.658 52.037 -0.038 0.000 0.627 123 A CB -0.995 17.999 19.000 -0.010 0.000 0.818 123 A HN 0.542 nan 8.150 nan 0.000 0.445 124 T N -0.137 114.389 114.554 -0.046 0.000 2.812 124 T HA -0.066 4.285 4.350 0.002 0.000 0.264 124 T C 1.834 176.466 174.700 -0.113 0.000 1.042 124 T CA 1.240 63.308 62.100 -0.053 0.000 1.140 124 T CB -0.349 68.492 68.868 -0.044 0.000 0.870 124 T HN 0.319 nan 8.240 nan 0.000 0.445 125 L N 2.239 123.354 121.223 -0.181 0.000 2.013 125 L HA -0.145 4.196 4.340 0.002 0.000 0.212 125 L C 1.956 178.746 176.870 -0.134 0.000 1.073 125 L CA 1.788 56.485 54.840 -0.239 0.000 0.753 125 L CB -0.728 41.043 42.059 -0.479 0.000 0.890 125 L HN 0.107 nan 8.230 nan 0.000 0.432 126 N N -0.889 117.739 118.700 -0.120 0.000 2.166 126 N HA -0.179 4.562 4.740 0.002 0.000 0.186 126 N C 2.077 177.617 175.510 0.050 0.000 1.019 126 N CA 1.405 54.431 53.050 -0.039 0.000 0.856 126 N CB -0.528 37.917 38.487 -0.069 0.000 0.993 126 N HN 0.505 nan 8.380 nan 0.000 0.426 127 S N 0.721 116.429 115.700 0.014 0.000 2.356 127 S HA -0.005 4.465 4.470 0.002 0.000 0.223 127 S C 1.994 176.615 174.600 0.035 0.000 1.032 127 S CA 0.700 58.918 58.200 0.030 0.000 1.005 127 S CB -0.260 62.954 63.200 0.022 0.000 0.867 127 S HN 0.231 nan 8.310 nan 0.000 0.449 128 L N -0.067 121.167 121.223 0.018 0.000 2.046 128 L HA -0.043 4.298 4.340 0.002 0.000 0.208 128 L C 2.334 179.213 176.870 0.015 0.000 1.077 128 L CA 1.741 56.588 54.840 0.011 0.000 0.747 128 L CB -0.665 41.379 42.059 -0.026 0.000 0.896 128 L HN 0.390 nan 8.230 nan 0.000 0.432 129 F N 1.317 121.220 119.950 -0.078 0.000 2.095 129 F HA -0.261 4.267 4.527 0.002 0.000 0.298 129 F C 2.432 178.204 175.800 -0.046 0.000 1.104 129 F CA 1.743 59.697 58.000 -0.077 0.000 1.232 129 F CB -0.242 38.695 39.000 -0.105 0.000 0.987 129 F HN 0.116 nan 8.300 nan 0.000 0.475 130 N N 0.461 119.193 118.700 0.054 0.000 2.166 130 N HA -0.187 4.554 4.740 0.002 0.000 0.186 130 N C 1.804 177.260 175.510 -0.090 0.000 1.019 130 N CA 1.568 54.608 53.050 -0.017 0.000 0.856 130 N CB -0.587 37.945 38.487 0.074 0.000 0.993 130 N HN 0.543 nan 8.380 nan 0.000 0.426 131 Q N 0.266 120.033 119.800 -0.056 0.000 2.084 131 Q HA -0.015 4.326 4.340 0.002 0.000 0.202 131 Q C 2.113 178.075 176.000 -0.063 0.000 0.978 131 Q CA 0.873 56.653 55.803 -0.039 0.000 0.844 131 Q CB -0.042 28.691 28.738 -0.008 0.000 0.898 131 Q HN 0.405 nan 8.270 nan 0.000 0.426 132 I N 0.637 121.134 120.570 -0.122 0.000 2.202 132 I HA -0.268 3.903 4.170 0.002 0.000 0.242 132 I C 2.498 178.561 176.117 -0.090 0.000 1.091 132 I CA 1.080 62.326 61.300 -0.091 0.000 1.368 132 I CB -0.191 37.728 38.000 -0.134 0.000 1.058 132 I HN 0.113 nan 8.210 nan 0.000 0.410 133 K N 1.143 121.330 120.400 -0.356 0.000 2.147 133 K HA -0.176 4.145 4.320 0.002 0.000 0.205 133 K C 1.661 178.222 176.600 -0.064 0.000 1.049 133 K CA 1.531 57.637 56.287 -0.300 0.000 0.936 133 K CB -0.169 32.027 32.500 -0.506 0.000 0.722 133 K HN 0.396 nan 8.250 nan 0.000 0.446 134 N N -0.014 118.651 118.700 -0.058 0.000 2.443 134 N HA -0.112 4.629 4.740 0.002 0.000 0.184 134 N C 0.865 176.389 175.510 0.024 0.000 1.037 134 N CA 0.373 53.419 53.050 -0.007 0.000 0.896 134 N CB 0.194 38.675 38.487 -0.010 0.000 0.959 134 N HN 0.200 nan 8.380 nan 0.000 0.442 135 Q N 0.223 120.052 119.800 0.049 0.000 2.280 135 Q HA 0.173 4.514 4.340 0.002 0.000 0.201 135 Q C -0.175 175.869 176.000 0.073 0.000 0.890 135 Q CA 0.070 55.902 55.803 0.048 0.000 0.947 135 Q CB 0.560 29.315 28.738 0.029 0.000 1.081 135 Q HN 0.119 nan 8.270 nan 0.000 0.502 136 S N 0.813 116.607 115.700 0.156 0.000 2.537 136 S HA 0.045 4.516 4.470 0.002 0.000 0.286 136 S C 0.397 175.053 174.600 0.094 0.000 1.299 136 S CA -0.349 57.981 58.200 0.217 0.000 1.067 136 S CB 0.432 63.801 63.200 0.283 0.000 0.864 136 S HN 0.322 nan 8.310 nan 0.000 0.494 137 c N 2.942 121.575 118.600 0.054 0.000 2.611 137 c HA 0.451 5.022 4.570 0.002 0.000 0.416 137 c C 1.809 175.935 174.090 0.059 0.000 1.366 137 c CA 0.893 57.245 56.329 0.037 0.000 1.761 137 c CB -0.811 41.713 42.510 0.024 0.000 2.619 137 c HN 1.223 nan 8.230 nan 0.000 0.606 138 G N 2.537 111.361 108.800 0.040 0.000 2.213 138 G HA2 -0.176 3.785 3.960 0.002 0.000 0.236 138 G HA3 -0.176 3.785 3.960 0.002 0.000 0.236 138 G C 0.096 175.019 174.900 0.037 0.000 0.991 138 G CA 0.328 45.451 45.100 0.039 0.000 0.629 138 G HN 1.117 nan 8.290 nan 0.000 0.517 139 T N -1.006 113.572 114.554 0.040 0.000 2.824 139 T HA 0.653 5.004 4.350 0.002 0.000 0.280 139 T C 1.548 176.262 174.700 0.024 0.000 0.995 139 T CA 0.779 62.899 62.100 0.034 0.000 1.009 139 T CB 1.719 70.611 68.868 0.040 0.000 0.955 139 T HN 1.052 nan 8.240 nan 0.000 0.452 140 S N 1.500 117.211 115.700 0.019 0.000 2.474 140 S HA -0.139 4.332 4.470 0.002 0.000 0.235 140 S C 1.894 176.501 174.600 0.012 0.000 0.997 140 S CA 1.054 59.262 58.200 0.013 0.000 0.949 140 S CB -1.280 61.927 63.200 0.012 0.000 0.766 140 S HN 0.976 nan 8.310 nan 0.000 0.517 141 T N -0.157 114.406 114.554 0.014 0.000 3.055 141 T HA 0.422 4.773 4.350 0.002 0.000 0.265 141 T C 0.795 175.501 174.700 0.010 0.000 1.111 141 T CA 0.376 62.483 62.100 0.011 0.000 1.118 141 T CB -0.492 68.383 68.868 0.012 0.000 0.909 141 T HN 0.593 nan 8.240 nan 0.000 0.501 142 A N 1.297 124.125 122.820 0.013 0.000 2.371 142 A HA 0.622 4.943 4.320 0.002 0.000 0.257 142 A C 0.471 178.057 177.584 0.002 0.000 1.089 142 A CA -0.509 51.534 52.037 0.010 0.000 0.794 142 A CB 0.546 19.555 19.000 0.015 0.000 1.029 142 A HN 0.370 nan 8.150 nan 0.000 0.488 143 S N 0.647 116.346 115.700 -0.002 0.000 2.638 143 S HA 0.595 5.066 4.470 0.002 0.000 0.298 143 S C 0.212 174.804 174.600 -0.013 0.000 1.111 143 S CA -0.516 57.680 58.200 -0.007 0.000 1.027 143 S CB 0.877 64.073 63.200 -0.007 0.000 1.064 143 S HN 0.787 nan 8.310 nan 0.000 0.525 144 S N 3.222 118.914 115.700 -0.014 0.000 2.565 144 S HA 0.449 4.920 4.470 0.002 0.000 0.274 144 S C -2.442 172.144 174.600 -0.023 0.000 1.309 144 S CA -0.771 57.418 58.200 -0.020 0.000 1.043 144 S CB 0.475 63.665 63.200 -0.018 0.000 0.939 144 S HN 0.622 nan 8.310 nan 0.000 0.504 145 P HA 0.261 nan 4.420 nan 0.000 0.276 145 P C -0.185 177.089 177.300 -0.043 0.000 1.235 145 P CA -0.678 62.400 63.100 -0.037 0.000 0.772 145 P CB -0.089 31.584 31.700 -0.045 0.000 0.871 146 c N 2.493 121.068 118.600 -0.042 0.000 2.580 146 c HA 0.506 5.077 4.570 0.002 0.000 0.371 146 c C 0.712 174.738 174.090 -0.107 0.000 1.308 146 c CA -1.076 55.221 56.329 -0.053 0.000 2.428 146 c CB -0.521 41.973 42.510 -0.027 0.000 2.529 146 c HN 0.461 nan 8.230 nan 0.000 0.657 147 I N 2.461 122.920 120.570 -0.186 0.000 2.352 147 I HA 0.187 4.358 4.170 0.002 0.000 0.290 147 I C 1.201 177.047 176.117 -0.451 0.000 1.036 147 I CA 0.175 61.221 61.300 -0.424 0.000 1.336 147 I CB 1.252 38.786 38.000 -0.776 0.000 1.407 147 I HN 0.904 nan 8.210 nan 0.000 0.497 148 T N 2.282 116.657 114.554 -0.298 0.000 3.624 148 T HA 0.134 4.485 4.350 0.002 0.000 0.231 148 T C 0.977 175.683 174.700 0.011 0.000 0.865 148 T CA -0.291 61.777 62.100 -0.054 0.000 0.926 148 T CB -0.731 68.215 68.868 0.129 0.000 1.189 148 T HN 0.359 nan 8.240 nan 0.000 0.640 149 F N 2.219 122.227 119.950 0.096 0.000 2.202 149 F HA -0.058 4.469 4.527 0.000 0.000 0.301 149 F C 2.532 178.392 175.800 0.101 0.000 1.082 149 F CA 0.939 58.994 58.000 0.092 0.000 1.313 149 F CB -0.460 38.581 39.000 0.068 0.000 1.024 149 F HN 0.417 nan 8.300 nan 0.000 0.495 150 R N -0.852 119.814 120.500 0.278 0.000 2.316 150 R HA -0.140 4.201 4.340 0.002 0.000 0.202 150 R C -0.055 176.375 176.300 0.217 0.000 1.029 150 R CA 0.756 56.977 56.100 0.201 0.000 1.018 150 R CB -0.752 29.639 30.300 0.151 0.000 0.888 150 R HN 0.308 nan 8.270 nan 0.000 0.471 151 Y N 2.928 123.266 120.300 0.063 0.000 2.842 151 Y HA 0.378 4.929 4.550 0.002 0.000 0.334 151 Y C -2.168 173.753 175.900 0.035 0.000 1.019 151 Y CA -3.717 54.386 58.100 0.006 0.000 1.258 151 Y CB 1.669 40.096 38.460 -0.055 0.000 1.106 151 Y HN -0.058 nan 8.280 nan 0.000 0.545 152 P HA -0.052 nan 4.420 nan 0.000 0.249 152 P C 1.274 178.524 177.300 -0.083 0.000 1.229 152 P CA 0.588 63.677 63.100 -0.019 0.000 0.788 152 P CB 0.634 32.401 31.700 0.111 0.000 1.072 153 V N -0.095 119.457 119.914 -0.603 0.000 2.287 153 V HA -0.128 3.993 4.120 0.002 0.000 0.248 153 V C 1.186 177.174 176.094 -0.176 0.000 1.053 153 V CA 2.054 64.088 62.300 -0.443 0.000 1.027 153 V CB -0.710 30.666 31.823 -0.744 0.000 0.646 153 V HN 0.238 nan 8.190 nan 0.000 0.447 154 D N -3.881 116.318 120.400 -0.336 0.000 2.692 154 D HA 0.462 5.103 4.640 0.002 0.000 0.290 154 D C 0.290 176.608 176.300 0.029 0.000 1.281 154 D CA 0.481 54.442 54.000 -0.064 0.000 0.804 154 D CB 1.423 42.293 40.800 0.118 0.000 1.331 154 D HN 0.257 nan 8.370 nan 0.000 0.432 155 G N -0.265 108.535 108.800 -0.001 0.000 2.141 155 G HA2 -0.302 3.659 3.960 0.002 0.000 0.231 155 G HA3 -0.302 3.659 3.960 0.002 0.000 0.231 155 G C 1.409 175.982 174.900 -0.544 0.000 0.984 155 G CA 0.981 45.853 45.100 -0.379 0.000 0.660 155 G HN 1.010 nan 8.290 nan 0.000 0.525 156 C N -0.480 118.604 119.300 -0.360 0.000 2.411 156 C HA 0.004 4.465 4.460 0.002 0.000 0.279 156 C C 2.517 177.400 174.990 -0.179 0.000 1.288 156 C CA 1.753 60.649 59.018 -0.203 0.000 1.764 156 C CB -1.844 25.795 27.740 -0.167 0.000 1.974 156 C HN 1.045 nan 8.230 nan 0.000 0.498 157 Y N 2.251 122.518 120.300 -0.054 0.000 2.181 157 Y HA 0.130 4.681 4.550 0.002 0.000 0.288 157 Y C 2.563 178.419 175.900 -0.074 0.000 1.146 157 Y CA 1.127 59.152 58.100 -0.124 0.000 1.164 157 Y CB -1.482 36.817 38.460 -0.267 0.000 0.982 157 Y HN 0.268 nan 8.280 nan 0.000 0.515 158 A N 1.482 124.106 122.820 -0.328 0.000 1.897 158 A HA -0.098 4.223 4.320 0.002 0.000 0.215 158 A C 2.325 179.927 177.584 0.029 0.000 1.181 158 A CA 1.289 53.356 52.037 0.049 0.000 0.620 158 A CB -0.601 18.330 19.000 -0.115 0.000 0.821 158 A HN 0.503 nan 8.150 nan 0.000 0.443 159 R N -0.321 120.119 120.500 -0.100 0.000 2.091 159 R HA -0.130 4.211 4.340 0.002 0.000 0.238 159 R C 2.441 178.752 176.300 0.017 0.000 1.136 159 R CA 1.337 57.374 56.100 -0.104 0.000 0.959 159 R CB -0.524 29.701 30.300 -0.125 0.000 0.856 159 R HN 0.504 nan 8.270 nan 0.000 0.437 160 A N 0.464 123.314 122.820 0.050 0.000 1.930 160 A HA -0.189 4.132 4.320 0.002 0.000 0.217 160 A C 1.833 179.520 177.584 0.172 0.000 1.175 160 A CA 1.467 53.544 52.037 0.068 0.000 0.627 160 A CB -0.582 18.403 19.000 -0.026 0.000 0.815 160 A HN 0.279 nan 8.150 nan 0.000 0.443 161 H N -0.620 118.532 119.070 0.138 0.000 2.423 161 H HA -0.010 4.547 4.556 0.001 0.000 0.297 161 H C 1.998 177.389 175.328 0.105 0.000 1.075 161 H CA 1.811 57.973 56.048 0.190 0.000 1.342 161 H CB 0.069 30.061 29.762 0.383 0.000 1.395 161 H HN 0.388 nan 8.280 nan 0.000 0.530 162 K N -0.071 120.417 120.400 0.148 0.000 2.103 162 K HA -0.027 4.294 4.320 0.002 0.000 0.204 162 K C 2.134 178.748 176.600 0.023 0.000 1.052 162 K CA 1.100 57.413 56.287 0.042 0.000 0.945 162 K CB -0.109 32.388 32.500 -0.004 0.000 0.722 162 K HN 0.255 nan 8.250 nan 0.000 0.443 163 M N -0.213 119.417 119.600 0.049 0.000 2.117 163 M HA -0.178 4.303 4.480 0.002 0.000 0.262 163 M C 2.307 178.622 176.300 0.025 0.000 1.065 163 M CA 1.762 57.097 55.300 0.059 0.000 1.114 163 M CB -0.318 32.338 32.600 0.093 0.000 1.361 163 M HN 0.126 nan 8.290 nan 0.000 0.408 164 R N 0.584 121.092 120.500 0.013 0.000 2.105 164 R HA -0.222 4.119 4.340 0.002 0.000 0.239 164 R C 2.165 178.446 176.300 -0.033 0.000 1.135 164 R CA 1.904 57.995 56.100 -0.015 0.000 0.967 164 R CB -0.319 29.955 30.300 -0.042 0.000 0.861 164 R HN 0.455 nan 8.270 nan 0.000 0.442 165 Q N 0.475 120.243 119.800 -0.055 0.000 2.135 165 Q HA -0.182 4.159 4.340 0.002 0.000 0.204 165 Q C 2.046 178.038 176.000 -0.013 0.000 0.981 165 Q CA 1.935 57.709 55.803 -0.048 0.000 0.856 165 Q CB -0.097 28.611 28.738 -0.049 0.000 0.902 165 Q HN 0.504 nan 8.270 nan 0.000 0.425 166 I N 0.302 120.874 120.570 0.002 0.000 2.179 166 I HA -0.305 3.866 4.170 0.002 0.000 0.242 166 I C 2.070 178.211 176.117 0.041 0.000 1.088 166 I CA 0.664 61.974 61.300 0.017 0.000 1.357 166 I CB -0.225 37.786 38.000 0.017 0.000 1.051 166 I HN 0.236 nan 8.210 nan 0.000 0.409 167 L N -0.151 121.103 121.223 0.052 0.000 2.042 167 L HA -0.224 4.117 4.340 0.002 0.000 0.210 167 L C 2.536 179.476 176.870 0.116 0.000 1.076 167 L CA 2.005 56.913 54.840 0.113 0.000 0.749 167 L CB -0.557 41.563 42.059 0.102 0.000 0.893 167 L HN 0.207 nan 8.230 nan 0.000 0.432 168 M N -1.171 118.458 119.600 0.047 0.000 2.159 168 M HA -0.196 4.285 4.480 0.002 0.000 0.263 168 M C 1.776 178.069 176.300 -0.011 0.000 1.063 168 M CA 1.239 56.545 55.300 0.010 0.000 1.110 168 M CB -0.477 32.114 32.600 -0.015 0.000 1.374 168 M HN 0.263 nan 8.290 nan 0.000 0.411 169 N N 0.637 119.336 118.700 -0.001 0.000 2.364 169 N HA -0.108 4.633 4.740 0.002 0.000 0.183 169 N C 0.918 176.421 175.510 -0.011 0.000 1.022 169 N CA 0.966 54.011 53.050 -0.008 0.000 0.883 169 N CB -0.483 38.004 38.487 0.000 0.000 0.965 169 N HN 0.470 nan 8.380 nan 0.000 0.438 170 N N -0.313 118.396 118.700 0.015 0.000 2.280 170 N HA 0.063 4.804 4.740 0.002 0.000 0.192 170 N C 0.632 176.019 175.510 -0.205 0.000 1.109 170 N CA 0.550 53.606 53.050 0.011 0.000 0.855 170 N CB 0.876 39.477 38.487 0.190 0.000 0.974 170 N HN 0.251 nan 8.380 nan 0.000 0.482 171 G N 0.601 109.269 108.800 -0.220 0.000 2.131 171 G HA2 -0.247 3.714 3.960 0.002 0.000 0.223 171 G HA3 -0.247 3.714 3.960 0.002 0.000 0.223 171 G C -0.508 174.094 174.900 -0.498 0.000 0.990 171 G CA -0.169 44.708 45.100 -0.373 0.000 0.671 171 G HN 0.349 nan 8.290 nan 0.000 0.521 172 Y N -0.147 120.153 120.300 -0.001 0.000 2.524 172 Y HA 0.709 5.260 4.550 0.001 0.000 0.344 172 Y C 0.281 176.181 175.900 -0.001 0.000 1.012 172 Y CA -1.034 57.068 58.100 0.003 0.000 1.068 172 Y CB 1.826 40.290 38.460 0.008 0.000 1.249 172 Y HN 0.086 nan 8.280 nan 0.000 0.468 173 D N 0.197 120.704 120.400 0.179 0.000 2.506 173 D HA 0.713 5.354 4.640 0.002 0.000 0.254 173 D C -0.941 175.414 176.300 0.092 0.000 1.089 173 D CA -0.213 53.849 54.000 0.102 0.000 1.050 173 D CB 1.952 42.793 40.800 0.068 0.000 1.221 173 D HN 0.735 nan 8.370 nan 0.000 0.589 174 C N -1.614 117.719 119.300 0.056 0.000 0.000 174 C HA 0.712 5.172 4.460 0.002 0.000 0.000 174 C C -0.475 174.533 174.990 0.029 0.000 0.000 174 C CA -0.793 58.244 59.018 0.032 0.000 0.000 174 C CB 0.703 28.446 27.740 0.005 0.000 0.000 174 C HN 0.612 nan 8.230 nan 0.000 0.000 175 E N 0.600 120.806 120.200 0.009 0.000 2.254 175 E HA 0.534 4.885 4.350 0.002 0.000 0.261 175 E C -0.662 175.920 176.600 -0.030 0.000 1.051 175 E CA -0.680 55.729 56.400 0.014 0.000 0.902 175 E CB 0.859 30.573 29.700 0.024 0.000 1.168 175 E HN 0.422 nan 8.360 nan 0.000 0.423 176 K N 1.489 121.878 120.400 -0.018 0.000 2.156 176 K HA 0.261 4.582 4.320 0.002 0.000 0.254 176 K C -0.823 175.708 176.600 -0.115 0.000 0.950 176 K CA -0.518 55.681 56.287 -0.146 0.000 0.849 176 K CB 1.739 34.125 32.500 -0.189 0.000 1.100 176 K HN 0.440 nan 8.250 nan 0.000 0.434 177 Q N 2.313 121.957 119.800 -0.260 0.000 2.333 177 Q HA 0.370 4.711 4.340 0.002 0.000 0.265 177 Q C -1.406 174.536 176.000 -0.097 0.000 0.989 177 Q CA -0.515 55.248 55.803 -0.066 0.000 0.842 177 Q CB 0.723 29.401 28.738 -0.100 0.000 1.262 177 Q HN 0.365 nan 8.270 nan 0.000 0.451 178 F N 2.782 122.837 119.950 0.175 0.000 2.415 178 F HA 0.448 4.976 4.527 0.002 0.000 0.348 178 F C -0.087 175.757 175.800 0.073 0.000 1.119 178 F CA -0.724 57.313 58.000 0.062 0.000 1.069 178 F CB 1.666 40.608 39.000 -0.097 0.000 1.124 178 F HN 0.274 nan 8.300 nan 0.000 0.472 179 V N 5.794 125.786 119.914 0.129 0.000 2.513 179 V HA 0.566 4.687 4.120 0.002 0.000 0.299 179 V C -1.461 174.621 176.094 -0.018 0.000 1.035 179 V CA -0.710 61.681 62.300 0.152 0.000 0.889 179 V CB 1.391 33.260 31.823 0.075 0.000 0.988 179 V HN 0.636 nan 8.190 nan 0.000 0.440 180 Y N 4.625 125.106 120.300 0.301 0.000 2.499 180 Y HA 0.946 5.497 4.550 0.002 0.000 0.347 180 Y C 0.672 176.709 175.900 0.227 0.000 0.987 180 Y CA 0.148 58.414 58.100 0.277 0.000 1.044 180 Y CB 2.519 41.110 38.460 0.219 0.000 1.245 180 Y HN 1.025 nan 8.280 nan 0.000 0.461 181 G N 1.148 110.186 108.800 0.397 0.000 2.368 181 G HA2 -0.032 3.929 3.960 0.002 0.000 0.269 181 G HA3 -0.032 3.929 3.960 0.002 0.000 0.269 181 G C -1.795 173.328 174.900 0.371 0.000 1.291 181 G CA -1.202 44.090 45.100 0.320 0.000 0.903 181 G HN 0.506 nan 8.290 nan 0.000 0.483 182 N N 1.125 119.995 118.700 0.284 0.000 2.868 182 N HA 0.440 5.181 4.740 0.002 0.000 0.252 182 N C -0.077 175.559 175.510 0.211 0.000 1.130 182 N CA -0.166 53.048 53.050 0.274 0.000 1.026 182 N CB -0.526 38.027 38.487 0.110 0.000 1.335 182 N HN 0.486 nan 8.380 nan 0.000 0.516 183 L N 1.953 123.339 121.223 0.272 0.000 2.325 183 L HA 0.516 4.857 4.340 0.002 0.000 0.279 183 L C 0.358 177.218 176.870 -0.016 0.000 1.054 183 L CA -0.629 54.297 54.840 0.143 0.000 0.804 183 L CB 1.201 43.409 42.059 0.249 0.000 1.200 183 L HN 0.214 nan 8.230 nan 0.000 0.436 184 K N 2.029 122.338 120.400 -0.151 0.000 2.501 184 K HA 0.816 5.137 4.320 0.002 0.000 0.252 184 K C -1.352 175.006 176.600 -0.403 0.000 0.934 184 K CA -0.633 55.460 56.287 -0.323 0.000 0.797 184 K CB 2.723 35.102 32.500 -0.202 0.000 1.270 184 K HN 0.690 nan 8.250 nan 0.000 0.431 185 A N 0.962 123.410 122.820 -0.620 0.000 2.498 185 A HA 0.699 5.020 4.320 0.002 0.000 0.298 185 A C -1.216 176.129 177.584 -0.399 0.000 1.075 185 A CA -0.659 51.072 52.037 -0.510 0.000 0.714 185 A CB 2.012 20.613 19.000 -0.665 0.000 1.299 185 A HN 0.470 nan 8.150 nan 0.000 0.407 186 S N -0.497 115.043 115.700 -0.268 0.000 2.501 186 S HA 0.507 4.978 4.470 0.002 0.000 0.301 186 S C 1.122 175.622 174.600 -0.167 0.000 1.096 186 S CA 0.287 58.366 58.200 -0.202 0.000 1.063 186 S CB 1.111 64.218 63.200 -0.154 0.000 1.042 186 S HN 1.384 nan 8.310 nan 0.000 0.494 187 T N 1.221 115.697 114.554 -0.130 0.000 3.088 187 T HA 0.334 4.685 4.350 0.002 0.000 0.259 187 T C 1.441 176.096 174.700 -0.075 0.000 1.122 187 T CA 0.918 62.966 62.100 -0.086 0.000 1.095 187 T CB -0.214 68.623 68.868 -0.052 0.000 0.930 187 T HN 1.567 nan 8.240 nan 0.000 0.508 188 G N 0.759 109.510 108.800 -0.083 0.000 2.259 188 G HA2 -0.297 3.664 3.960 0.002 0.000 0.217 188 G HA3 -0.297 3.664 3.960 0.002 0.000 0.217 188 G C 1.079 175.947 174.900 -0.053 0.000 1.001 188 G CA 0.779 45.840 45.100 -0.065 0.000 0.627 188 G HN 1.066 nan 8.290 nan 0.000 0.501 189 T N -2.678 111.846 114.554 -0.051 0.000 2.954 189 T HA 0.465 4.816 4.350 0.002 0.000 0.252 189 T C 1.047 175.717 174.700 -0.051 0.000 0.983 189 T CA 1.583 63.658 62.100 -0.042 0.000 0.941 189 T CB 0.140 68.992 68.868 -0.027 0.000 1.141 189 T HN 1.887 nan 8.240 nan 0.000 0.500 190 c N 0.027 118.587 118.600 -0.067 0.000 3.288 190 c HA 0.859 5.430 4.570 0.002 0.000 0.318 190 c C -0.492 173.524 174.090 -0.123 0.000 1.356 190 c CA -1.513 54.767 56.329 -0.081 0.000 1.359 190 c CB 1.037 43.508 42.510 -0.065 0.000 1.688 190 c HN 0.454 nan 8.230 nan 0.000 0.467 191 c N 1.893 120.408 118.600 -0.143 0.000 2.391 191 c HA 0.919 5.490 4.570 0.002 0.000 0.339 191 c C 0.446 174.385 174.090 -0.252 0.000 1.205 191 c CA -0.203 56.002 56.329 -0.207 0.000 1.937 191 c CB 0.949 43.349 42.510 -0.184 0.000 2.341 191 c HN 1.046 nan 8.230 nan 0.000 0.516 192 V N 0.235 119.909 119.914 -0.400 0.000 2.960 192 V HA 1.001 5.122 4.120 0.002 0.000 0.315 192 V C -0.206 175.508 176.094 -0.634 0.000 1.087 192 V CA -0.638 61.369 62.300 -0.488 0.000 0.982 192 V CB 1.516 32.993 31.823 -0.576 0.000 1.039 192 V HN 1.125 nan 8.190 nan 0.000 0.437 193 A N 2.767 125.312 122.820 -0.459 0.000 2.342 193 A HA 0.902 5.223 4.320 0.002 0.000 0.323 193 A C -1.252 176.231 177.584 -0.168 0.000 1.125 193 A CA -0.511 51.359 52.037 -0.279 0.000 0.785 193 A CB 1.077 20.077 19.000 0.001 0.000 1.221 193 A HN 0.867 nan 8.150 nan 0.000 0.463 194 W N 0.531 121.825 121.300 -0.009 0.000 3.033 194 W HA 0.388 5.048 4.660 0.001 0.000 0.336 194 W C 0.934 177.267 176.519 -0.310 0.000 1.173 194 W CA -0.583 56.648 57.345 -0.189 0.000 1.185 194 W CB 1.825 31.157 29.460 -0.213 0.000 1.425 194 W HN 0.867 nan 8.180 nan 0.000 0.536 195 S N 0.419 115.860 115.700 -0.430 0.000 2.446 195 S HA 0.038 4.509 4.470 0.002 0.000 0.225 195 S C -0.023 174.699 174.600 0.202 0.000 1.016 195 S CA 0.944 58.888 58.200 -0.426 0.000 0.943 195 S CB -0.097 62.751 63.200 -0.588 0.000 0.786 195 S HN 0.459 nan 8.310 nan 0.000 0.508 196 Y N -0.765 119.568 120.300 0.056 0.000 2.656 196 Y HA 0.769 5.320 4.550 0.002 0.000 0.334 196 Y C -1.153 174.731 175.900 -0.027 0.000 1.179 196 Y CA -1.525 56.583 58.100 0.014 0.000 1.050 196 Y CB 0.455 38.869 38.460 -0.078 0.000 1.308 196 Y HN 0.133 nan 8.280 nan 0.000 0.456 197 H N 0.875 119.743 119.070 -0.337 0.000 2.928 197 H HA 0.819 5.376 4.556 0.001 0.000 0.371 197 H C -1.953 173.336 175.328 -0.065 0.000 1.186 197 H CA -0.964 54.751 56.048 -0.554 0.000 1.134 197 H CB 2.273 31.669 29.762 -0.610 0.000 1.824 197 H HN 0.906 nan 8.280 nan 0.000 0.554 198 V N 2.221 121.834 119.914 -0.503 0.000 2.971 198 V HA 0.922 5.043 4.120 0.002 0.000 0.309 198 V C -1.376 174.410 176.094 -0.512 0.000 1.130 198 V CA 0.310 62.360 62.300 -0.417 0.000 0.964 198 V CB 1.432 32.895 31.823 -0.600 0.000 1.029 198 V HN 1.188 nan 8.190 nan 0.000 0.427 199 A N 5.170 127.666 122.820 -0.540 0.000 2.567 199 A HA 0.862 5.183 4.320 0.002 0.000 0.289 199 A C -0.771 176.521 177.584 -0.486 0.000 1.177 199 A CA -0.467 51.262 52.037 -0.513 0.000 0.694 199 A CB 1.449 20.034 19.000 -0.692 0.000 1.292 199 A HN 1.686 nan 8.150 nan 0.000 0.425 200 I N -1.113 119.257 120.570 -0.333 0.000 2.472 200 I HA 0.686 4.857 4.170 0.002 0.000 0.290 200 I C -0.707 175.233 176.117 -0.297 0.000 1.016 200 I CA -0.505 60.650 61.300 -0.242 0.000 1.348 200 I CB 0.991 38.922 38.000 -0.115 0.000 1.417 200 I HN 0.464 nan 8.210 nan 0.000 0.521 201 L N 7.573 128.662 121.223 -0.223 0.000 2.318 201 L HA 0.525 4.866 4.340 0.002 0.000 0.277 201 L C -0.762 176.052 176.870 -0.094 0.000 1.008 201 L CA -0.330 54.395 54.840 -0.192 0.000 0.846 201 L CB 1.330 43.288 42.059 -0.168 0.000 1.220 201 L HN 0.546 nan 8.230 nan 0.000 0.423 202 V N 3.835 123.703 119.914 -0.075 0.000 2.394 202 V HA 0.509 4.630 4.120 0.002 0.000 0.282 202 V C 0.374 176.497 176.094 0.049 0.000 1.031 202 V CA -0.464 61.821 62.300 -0.025 0.000 0.881 202 V CB 1.516 33.306 31.823 -0.054 0.000 0.982 202 V HN 0.825 nan 8.190 nan 0.000 0.451 203 S N 4.541 120.269 115.700 0.047 0.000 2.525 203 S HA 0.741 5.212 4.470 0.002 0.000 0.278 203 S C -0.790 173.875 174.600 0.108 0.000 1.234 203 S CA -0.387 57.846 58.200 0.055 0.000 1.058 203 S CB 0.660 63.866 63.200 0.010 0.000 0.983 203 S HN 0.757 nan 8.310 nan 0.000 0.495 204 Y N -0.131 120.125 120.300 -0.073 0.000 2.609 204 Y HA 0.625 5.176 4.550 0.002 0.000 0.336 204 Y C -1.255 174.613 175.900 -0.054 0.000 1.129 204 Y CA -1.461 56.589 58.100 -0.083 0.000 1.040 204 Y CB 0.758 39.152 38.460 -0.109 0.000 1.310 204 Y HN 0.346 nan 8.280 nan 0.000 0.460 205 K N 3.055 123.395 120.400 -0.100 0.000 2.227 205 K HA 0.245 4.566 4.320 0.002 0.000 0.280 205 K C -0.299 176.238 176.600 -0.105 0.000 1.041 205 K CA -0.790 55.401 56.287 -0.160 0.000 0.905 205 K CB 0.724 33.198 32.500 -0.044 0.000 1.068 205 K HN 0.857 nan 8.250 nan 0.000 0.470 206 N N 1.699 120.274 118.700 -0.208 0.000 2.328 206 N HA 0.026 4.767 4.740 0.002 0.000 0.277 206 N C 0.842 176.357 175.510 0.008 0.000 1.286 206 N CA 0.118 53.141 53.050 -0.044 0.000 0.949 206 N CB 0.047 38.480 38.487 -0.091 0.000 1.136 206 N HN 0.436 nan 8.380 nan 0.000 0.550 207 A N -0.875 121.960 122.820 0.026 0.000 2.019 207 A HA -0.087 4.234 4.320 0.002 0.000 0.219 207 A C 1.788 179.374 177.584 0.003 0.000 1.164 207 A CA 1.592 53.641 52.037 0.020 0.000 0.644 207 A CB -0.914 18.097 19.000 0.019 0.000 0.805 207 A HN 0.656 nan 8.150 nan 0.000 0.449 208 S N -1.988 113.706 115.700 -0.010 0.000 2.556 208 S HA 0.387 4.858 4.470 0.002 0.000 0.216 208 S C 1.318 175.906 174.600 -0.021 0.000 0.970 208 S CA 0.684 58.875 58.200 -0.014 0.000 0.912 208 S CB 0.306 63.496 63.200 -0.018 0.000 0.790 208 S HN 1.579 nan 8.310 nan 0.000 0.504 209 G N 1.138 109.921 108.800 -0.028 0.000 2.157 209 G HA2 -0.235 3.726 3.960 0.002 0.000 0.248 209 G HA3 -0.235 3.726 3.960 0.002 0.000 0.248 209 G C 0.078 174.944 174.900 -0.056 0.000 0.979 209 G CA -0.022 45.058 45.100 -0.033 0.000 0.650 209 G HN 0.401 nan 8.290 nan 0.000 0.529 210 V N 1.702 121.569 119.914 -0.078 0.000 2.498 210 V HA 0.486 4.607 4.120 0.002 0.000 0.279 210 V C 1.067 177.059 176.094 -0.170 0.000 1.048 210 V CA 0.199 62.441 62.300 -0.098 0.000 0.967 210 V CB 1.480 33.253 31.823 -0.084 0.000 0.988 210 V HN 0.300 nan 8.190 nan 0.000 0.473 211 T N 6.026 120.486 114.554 -0.156 0.000 2.814 211 T HA 0.306 4.657 4.350 0.002 0.000 0.297 211 T C -0.044 174.498 174.700 -0.264 0.000 0.956 211 T CA -0.081 61.888 62.100 -0.218 0.000 1.123 211 T CB 0.260 69.053 68.868 -0.126 0.000 0.902 211 T HN 0.755 nan 8.240 nan 0.000 0.528 212 E N 1.963 121.882 120.200 -0.468 0.000 2.355 212 E HA 0.547 4.898 4.350 0.002 0.000 0.261 212 E C -0.608 175.845 176.600 -0.245 0.000 0.943 212 E CA -1.119 55.061 56.400 -0.367 0.000 0.806 212 E CB 2.000 31.445 29.700 -0.425 0.000 1.286 212 E HN 0.402 nan 8.360 nan 0.000 0.424 213 K N 1.076 121.449 120.400 -0.046 0.000 2.375 213 K HA 0.554 4.875 4.320 0.002 0.000 0.249 213 K C -0.710 175.942 176.600 0.086 0.000 0.942 213 K CA -1.006 55.311 56.287 0.050 0.000 0.806 213 K CB 1.847 34.344 32.500 -0.004 0.000 1.227 213 K HN 0.180 nan 8.250 nan 0.000 0.430 214 R N 1.647 122.181 120.500 0.056 0.000 2.725 214 R HA 0.461 4.802 4.340 0.002 0.000 0.277 214 R C -0.518 175.682 176.300 -0.167 0.000 0.987 214 R CA -0.928 55.134 56.100 -0.063 0.000 0.901 214 R CB 1.300 31.543 30.300 -0.096 0.000 1.207 214 R HN 0.555 nan 8.270 nan 0.000 0.463 215 I N 3.408 123.816 120.570 -0.269 0.000 2.519 215 I HA 0.297 4.468 4.170 0.002 0.000 0.287 215 I C 0.646 176.586 176.117 -0.295 0.000 1.047 215 I CA -0.326 60.722 61.300 -0.420 0.000 1.381 215 I CB 0.684 38.241 38.000 -0.739 0.000 1.417 215 I HN 0.414 nan 8.210 nan 0.000 0.540 216 I N 5.349 125.778 120.570 -0.234 0.000 2.362 216 I HA 0.237 4.408 4.170 0.002 0.000 0.289 216 I C -0.546 175.526 176.117 -0.075 0.000 0.994 216 I CA -0.140 61.129 61.300 -0.053 0.000 1.158 216 I CB 1.447 39.468 38.000 0.035 0.000 1.315 216 I HN 0.447 nan 8.210 nan 0.000 0.451 217 D N 8.653 129.082 120.400 0.049 0.000 2.584 217 D HA 0.242 4.883 4.640 0.002 0.000 0.238 217 D C -2.226 174.137 176.300 0.105 0.000 1.302 217 D CA -1.519 52.550 54.000 0.116 0.000 0.884 217 D CB 1.603 42.584 40.800 0.302 0.000 1.456 217 D HN 0.073 nan 8.370 nan 0.000 0.528 218 P HA -0.025 nan 4.420 nan 0.000 0.231 218 P C 1.071 178.207 177.300 -0.273 0.000 1.158 218 P CA 0.629 63.441 63.100 -0.480 0.000 0.763 218 P CB 0.388 31.323 31.700 -1.276 0.000 0.805 219 S N -1.233 114.464 115.700 -0.006 0.000 2.453 219 S HA 0.024 4.495 4.470 0.002 0.000 0.231 219 S C 1.499 176.195 174.600 0.160 0.000 1.005 219 S CA 0.929 59.270 58.200 0.235 0.000 0.949 219 S CB -0.411 63.034 63.200 0.409 0.000 0.774 219 S HN 0.206 nan 8.310 nan 0.000 0.510 220 L N -1.812 119.515 121.223 0.173 0.000 2.766 220 L HA 0.401 4.742 4.340 0.002 0.000 0.241 220 L C -0.774 175.878 176.870 -0.364 0.000 1.080 220 L CA 0.308 55.128 54.840 -0.033 0.000 0.909 220 L CB 0.568 42.702 42.059 0.125 0.000 1.277 220 L HN 0.159 nan 8.230 nan 0.000 0.510 221 F N -0.699 119.326 119.950 0.125 0.000 2.610 221 F HA 0.274 4.802 4.527 0.001 0.000 0.355 221 F C 1.086 176.943 175.800 0.096 0.000 1.140 221 F CA -0.360 57.694 58.000 0.090 0.000 1.037 221 F CB 1.646 40.700 39.000 0.091 0.000 1.287 221 F HN -0.265 nan 8.300 nan 0.000 0.457 222 S N 0.085 115.895 115.700 0.183 0.000 2.489 222 S HA -0.095 4.375 4.470 0.002 0.000 0.228 222 S C 1.903 176.662 174.600 0.264 0.000 0.995 222 S CA 0.841 59.155 58.200 0.189 0.000 0.934 222 S CB 0.070 63.323 63.200 0.089 0.000 0.771 222 S HN 0.560 nan 8.310 nan 0.000 0.522 223 S N 0.279 116.052 115.700 0.122 0.000 2.458 223 S HA 0.441 4.912 4.470 0.002 0.000 0.223 223 S C 0.966 175.324 174.600 -0.402 0.000 1.019 223 S CA 0.523 58.705 58.200 -0.030 0.000 0.937 223 S CB 0.433 63.621 63.200 -0.020 0.000 0.788 223 S HN 0.682 nan 8.310 nan 0.000 0.511 224 G N 0.743 109.071 108.800 -0.785 0.000 2.327 224 G HA2 0.343 4.304 3.960 0.002 0.000 0.291 224 G HA3 0.343 4.304 3.960 0.002 0.000 0.291 224 G C -3.535 170.789 174.900 -0.962 0.000 1.290 224 G CA -1.045 43.057 45.100 -1.663 0.000 0.857 224 G HN -0.099 nan 8.290 nan 0.000 0.520 225 P HA 0.441 nan 4.420 nan 0.000 0.269 225 P C 0.025 177.121 177.300 -0.341 0.000 1.215 225 P CA -0.142 62.745 63.100 -0.356 0.000 0.780 225 P CB 1.265 32.778 31.700 -0.311 0.000 0.898 226 V N -1.534 118.176 119.914 -0.340 0.000 3.130 226 V HA 0.734 4.855 4.120 0.002 0.000 0.310 226 V C -0.047 175.885 176.094 -0.270 0.000 1.158 226 V CA -0.990 61.079 62.300 -0.386 0.000 1.029 226 V CB 1.274 32.629 31.823 -0.780 0.000 1.057 226 V HN 0.629 nan 8.190 nan 0.000 0.436 227 T N -0.612 113.823 114.554 -0.197 0.000 2.900 227 T HA 0.146 4.497 4.350 0.002 0.000 0.307 227 T C 0.867 175.518 174.700 -0.082 0.000 1.065 227 T CA 0.564 62.599 62.100 -0.108 0.000 1.105 227 T CB 0.716 69.549 68.868 -0.058 0.000 0.979 227 T HN 1.050 nan 8.240 nan 0.000 0.544 228 D N 1.265 121.632 120.400 -0.054 0.000 2.178 228 D HA -0.180 4.461 4.640 0.002 0.000 0.201 228 D C 1.924 178.276 176.300 0.086 0.000 0.980 228 D CA 1.779 55.787 54.000 0.014 0.000 0.842 228 D CB -1.238 39.506 40.800 -0.093 0.000 0.948 228 D HN 0.749 nan 8.370 nan 0.000 0.472 229 T N -0.916 113.656 114.554 0.029 0.000 2.708 229 T HA -0.030 4.321 4.350 0.002 0.000 0.266 229 T C 2.272 177.017 174.700 0.075 0.000 1.037 229 T CA 1.790 63.919 62.100 0.048 0.000 1.146 229 T CB -0.777 68.114 68.868 0.039 0.000 0.865 229 T HN 0.262 nan 8.240 nan 0.000 0.435 230 A N 0.484 123.333 122.820 0.049 0.000 1.902 230 A HA -0.001 4.320 4.320 0.002 0.000 0.217 230 A C 2.063 179.762 177.584 0.193 0.000 1.181 230 A CA 1.532 53.611 52.037 0.069 0.000 0.623 230 A CB -1.417 17.546 19.000 -0.061 0.000 0.818 230 A HN 0.747 nan 8.150 nan 0.000 0.443 231 W N 0.834 122.089 121.300 -0.076 0.000 2.354 231 W HA -0.172 4.489 4.660 0.001 0.000 0.315 231 W C 2.362 179.002 176.519 0.201 0.000 1.206 231 W CA 2.013 59.422 57.345 0.106 0.000 1.290 231 W CB -0.290 29.151 29.460 -0.032 0.000 1.152 231 W HN 0.238 nan 8.180 nan 0.000 0.489 232 R N -0.105 120.428 120.500 0.055 0.000 2.105 232 R HA -0.227 4.113 4.340 0.002 0.000 0.239 232 R C 1.958 178.225 176.300 -0.054 0.000 1.135 232 R CA 1.692 57.706 56.100 -0.144 0.000 0.967 232 R CB -1.015 29.277 30.300 -0.013 0.000 0.861 232 R HN 0.288 nan 8.270 nan 0.000 0.442 233 N N 0.906 119.631 118.700 0.042 0.000 2.166 233 N HA -0.151 4.590 4.740 0.002 0.000 0.186 233 N C 1.536 177.070 175.510 0.039 0.000 1.019 233 N CA 1.429 54.511 53.050 0.054 0.000 0.856 233 N CB -0.059 38.479 38.487 0.086 0.000 0.993 233 N HN 0.221 nan 8.380 nan 0.000 0.426 234 A N -0.797 122.071 122.820 0.081 0.000 2.119 234 A HA -0.021 4.300 4.320 0.002 0.000 0.217 234 A C 2.024 179.563 177.584 -0.075 0.000 1.153 234 A CA 0.895 52.942 52.037 0.016 0.000 0.692 234 A CB -0.672 18.366 19.000 0.063 0.000 0.799 234 A HN 0.567 nan 8.150 nan 0.000 0.458 235 C N -0.802 118.443 119.300 -0.093 0.000 2.626 235 C HA 0.250 4.711 4.460 0.002 0.000 0.266 235 C C 1.201 176.157 174.990 -0.056 0.000 1.317 235 C CA 0.513 59.489 59.018 -0.071 0.000 1.716 235 C CB -1.179 26.504 27.740 -0.095 0.000 1.819 235 C HN 0.565 nan 8.230 nan 0.000 0.578 236 V N -0.851 119.034 119.914 -0.049 0.000 2.572 236 V HA 0.362 4.483 4.120 0.002 0.000 0.274 236 V C -0.380 175.687 176.094 -0.046 0.000 1.075 236 V CA -0.307 61.975 62.300 -0.031 0.000 1.237 236 V CB -0.554 31.274 31.823 0.008 0.000 1.517 236 V HN 0.318 nan 8.190 nan 0.000 0.616 237 N N 2.594 121.243 118.700 -0.085 0.000 2.421 237 N HA 0.087 4.828 4.740 0.002 0.000 0.260 237 N C 1.451 176.913 175.510 -0.079 0.000 1.173 237 N CA 0.809 53.807 53.050 -0.086 0.000 0.960 237 N CB 1.667 40.078 38.487 -0.126 0.000 1.273 237 N HN 0.777 nan 8.380 nan 0.000 0.497 238 T N -0.676 113.847 114.554 -0.053 0.000 3.113 238 T HA -0.034 4.317 4.350 0.002 0.000 0.263 238 T C 1.516 176.186 174.700 -0.051 0.000 1.143 238 T CA 0.476 62.548 62.100 -0.046 0.000 1.090 238 T CB -0.050 68.800 68.868 -0.029 0.000 0.922 238 T HN 0.248 nan 8.240 nan 0.000 0.521 239 S N 0.373 116.038 115.700 -0.058 0.000 2.474 239 S HA -0.021 4.450 4.470 0.002 0.000 0.235 239 S C 1.861 176.418 174.600 -0.071 0.000 0.997 239 S CA 0.580 58.745 58.200 -0.058 0.000 0.949 239 S CB -0.534 62.630 63.200 -0.059 0.000 0.766 239 S HN 0.715 nan 8.310 nan 0.000 0.517 240 c N 0.847 119.394 118.600 -0.088 0.000 2.673 240 c HA 0.555 5.126 4.570 0.002 0.000 0.264 240 c C 1.604 175.641 174.090 -0.089 0.000 1.304 240 c CA 0.065 56.332 56.329 -0.103 0.000 1.727 240 c CB -1.214 41.209 42.510 -0.146 0.000 1.932 240 c HN 0.724 nan 8.230 nan 0.000 0.563 241 G N 0.394 109.151 108.800 -0.072 0.000 2.270 241 G HA2 0.144 4.105 3.960 0.002 0.000 0.268 241 G HA3 0.144 4.105 3.960 0.002 0.000 0.268 241 G C -0.418 174.450 174.900 -0.054 0.000 1.312 241 G CA -0.149 44.913 45.100 -0.062 0.000 1.050 241 G HN 0.654 nan 8.290 nan 0.000 0.474 242 S N -0.310 115.360 115.700 -0.049 0.000 2.560 242 S HA 0.719 5.190 4.470 0.002 0.000 0.284 242 S C 0.265 174.847 174.600 -0.031 0.000 1.327 242 S CA 1.155 59.332 58.200 -0.038 0.000 1.055 242 S CB 1.291 64.467 63.200 -0.041 0.000 0.868 242 S HN 2.459 nan 8.310 nan 0.000 0.506 243 A N 2.137 124.948 122.820 -0.014 0.000 2.577 243 A HA 0.773 5.094 4.320 0.002 0.000 0.297 243 A C -0.380 177.219 177.584 0.025 0.000 1.060 243 A CA -0.337 51.703 52.037 0.005 0.000 0.697 243 A CB 1.192 20.183 19.000 -0.016 0.000 1.281 243 A HN 2.115 nan 8.150 nan 0.000 0.402 244 S N -0.007 115.725 115.700 0.055 0.000 2.552 244 S HA 0.675 5.146 4.470 0.002 0.000 0.272 244 S C -1.160 173.503 174.600 0.106 0.000 1.150 244 S CA -0.670 57.571 58.200 0.068 0.000 0.849 244 S CB 0.998 64.233 63.200 0.059 0.000 1.113 244 S HN 1.418 nan 8.310 nan 0.000 0.458 245 V N 3.010 122.992 119.914 0.113 0.000 2.509 245 V HA 0.497 4.618 4.120 0.002 0.000 0.284 245 V C 1.427 177.616 176.094 0.158 0.000 1.047 245 V CA 0.290 62.684 62.300 0.155 0.000 0.952 245 V CB 1.349 33.270 31.823 0.162 0.000 0.988 245 V HN 1.183 nan 8.190 nan 0.000 0.469 246 S N 1.993 117.808 115.700 0.192 0.000 2.497 246 S HA 0.223 4.694 4.470 0.002 0.000 0.221 246 S C 0.568 175.261 174.600 0.154 0.000 1.037 246 S CA 0.362 58.655 58.200 0.156 0.000 0.920 246 S CB 0.304 63.594 63.200 0.150 0.000 0.800 246 S HN 1.071 nan 8.310 nan 0.000 0.505 247 S N -0.158 115.686 115.700 0.240 0.000 2.595 247 S HA 0.645 5.116 4.470 0.002 0.000 0.270 247 S C -1.310 173.552 174.600 0.438 0.000 1.145 247 S CA -1.022 57.313 58.200 0.226 0.000 0.825 247 S CB 0.810 64.071 63.200 0.101 0.000 1.107 247 S HN 0.950 nan 8.310 nan 0.000 0.461 248 Y N -0.649 119.827 120.300 0.293 0.000 2.588 248 Y HA 0.930 5.481 4.550 0.002 0.000 0.343 248 Y C -1.064 175.025 175.900 0.314 0.000 1.065 248 Y CA -0.966 57.351 58.100 0.361 0.000 1.038 248 Y CB 1.208 39.841 38.460 0.288 0.000 1.297 248 Y HN 1.272 nan 8.280 nan 0.000 0.467 249 A N 2.856 126.034 122.820 0.596 0.000 2.455 249 A HA 0.579 4.900 4.320 0.002 0.000 0.300 249 A C -1.793 176.087 177.584 0.493 0.000 1.040 249 A CA -1.073 51.201 52.037 0.395 0.000 0.697 249 A CB 1.142 20.308 19.000 0.277 0.000 1.265 249 A HN 0.747 nan 8.150 nan 0.000 0.407 250 N N 1.628 120.557 118.700 0.382 0.000 2.499 250 N HA 0.609 5.350 4.740 0.002 0.000 0.281 250 N C 0.104 175.755 175.510 0.235 0.000 1.098 250 N CA 0.231 53.456 53.050 0.291 0.000 0.979 250 N CB 1.629 40.255 38.487 0.232 0.000 1.121 250 N HN 0.846 nan 8.380 nan 0.000 0.466 251 T N -2.533 112.146 114.554 0.209 0.000 2.887 251 T HA 0.765 5.116 4.350 0.002 0.000 0.292 251 T C -0.084 174.667 174.700 0.085 0.000 1.087 251 T CA -1.036 61.142 62.100 0.130 0.000 1.009 251 T CB 1.286 70.168 68.868 0.024 0.000 1.203 251 T HN 0.447 nan 8.240 nan 0.000 0.518 252 A N 0.353 123.204 122.820 0.052 0.000 2.555 252 A HA 0.490 4.811 4.320 0.002 0.000 0.233 252 A C 1.736 179.366 177.584 0.076 0.000 1.060 252 A CA 0.189 52.266 52.037 0.068 0.000 0.759 252 A CB -0.774 18.279 19.000 0.089 0.000 0.995 252 A HN 1.399 nan 8.150 nan 0.000 0.506 253 G N 1.403 110.256 108.800 0.088 0.000 2.450 253 G HA2 -0.286 3.675 3.960 0.002 0.000 0.220 253 G HA3 -0.286 3.675 3.960 0.002 0.000 0.220 253 G C 1.129 176.147 174.900 0.196 0.000 1.130 253 G CA 1.089 46.253 45.100 0.107 0.000 0.760 253 G HN 0.976 nan 8.290 nan 0.000 0.557 254 N N 0.581 119.405 118.700 0.206 0.000 2.512 254 N HA -0.048 4.693 4.740 0.002 0.000 0.183 254 N C 0.538 176.325 175.510 0.460 0.000 1.073 254 N CA 0.167 53.423 53.050 0.343 0.000 0.911 254 N CB -0.461 38.180 38.487 0.256 0.000 0.964 254 N HN 0.130 nan 8.380 nan 0.000 0.447 255 V N 2.273 122.309 119.914 0.204 0.000 2.479 255 V HA -0.054 4.067 4.120 0.002 0.000 0.281 255 V C 1.144 177.331 176.094 0.154 0.000 1.031 255 V CA -0.270 61.981 62.300 -0.081 0.000 1.038 255 V CB 0.030 31.567 31.823 -0.477 0.000 0.981 255 V HN 0.218 nan 8.190 nan 0.000 0.478 256 Y N 5.430 125.655 120.300 -0.126 0.000 2.269 256 Y HA 0.063 4.613 4.550 0.001 0.000 0.294 256 Y C 0.634 176.673 175.900 0.231 0.000 1.120 256 Y CA 0.659 58.676 58.100 -0.138 0.000 1.159 256 Y CB 0.499 38.838 38.460 -0.202 0.000 1.024 256 Y HN 0.585 nan 8.280 nan 0.000 0.532 257 Y N 0.911 121.201 120.300 -0.017 0.000 2.470 257 Y HA 0.437 4.988 4.550 0.001 0.000 0.341 257 Y C -1.292 174.327 175.900 -0.468 0.000 1.021 257 Y CA -1.662 56.335 58.100 -0.172 0.000 1.025 257 Y CB 0.999 39.323 38.460 -0.226 0.000 1.266 257 Y HN -0.127 nan 8.280 nan 0.000 0.448 258 R N 4.401 123.760 120.500 -1.901 0.000 2.437 258 R HA 0.593 4.934 4.340 0.002 0.000 0.310 258 R C -0.785 174.624 176.300 -1.486 0.000 0.955 258 R CA -0.442 54.839 56.100 -1.365 0.000 0.851 258 R CB 1.247 30.824 30.300 -1.205 0.000 1.161 258 R HN 0.878 nan 8.270 nan 0.000 0.446 259 S N 3.723 118.943 115.700 -0.800 0.000 2.632 259 S HA 0.291 4.762 4.470 0.002 0.000 0.267 259 S C -1.853 172.516 174.600 -0.385 0.000 1.276 259 S CA -1.128 56.828 58.200 -0.406 0.000 0.998 259 S CB 1.355 64.516 63.200 -0.066 0.000 0.953 259 S HN 0.519 nan 8.310 nan 0.000 0.547 260 P HA 0.054 nan 4.420 nan 0.000 0.225 260 P C 0.621 177.748 177.300 -0.289 0.000 1.148 260 P CA 0.799 63.617 63.100 -0.470 0.000 0.779 260 P CB -0.076 31.418 31.700 -0.344 0.000 0.780 261 S N -1.050 114.529 115.700 -0.202 0.000 2.634 261 S HA 0.070 4.541 4.470 0.002 0.000 0.221 261 S C 0.644 175.138 174.600 -0.177 0.000 0.952 261 S CA -0.036 58.070 58.200 -0.157 0.000 0.930 261 S CB -1.051 62.084 63.200 -0.108 0.000 0.780 261 S HN 0.145 nan 8.310 nan 0.000 0.498 262 N N 1.293 119.863 118.700 -0.216 0.000 2.776 262 N HA -0.162 4.578 4.740 0.002 0.000 0.250 262 N C -0.862 174.450 175.510 -0.329 0.000 1.112 262 N CA 0.629 53.539 53.050 -0.234 0.000 0.733 262 N CB -1.765 36.601 38.487 -0.202 0.000 1.097 262 N HN 0.277 nan 8.380 nan 0.000 0.558 263 S N 0.260 115.811 115.700 -0.248 0.000 2.610 263 S HA 0.491 4.962 4.470 0.002 0.000 0.273 263 S C -0.459 174.064 174.600 -0.128 0.000 1.274 263 S CA -0.270 57.792 58.200 -0.230 0.000 1.023 263 S CB 0.766 63.898 63.200 -0.114 0.000 0.962 263 S HN 0.232 nan 8.310 nan 0.000 0.523 264 Y N 0.982 121.142 120.300 -0.233 0.000 2.468 264 Y HA 0.633 5.184 4.550 0.002 0.000 0.342 264 Y C -0.096 175.576 175.900 -0.380 0.000 1.021 264 Y CA -1.497 56.374 58.100 -0.382 0.000 1.079 264 Y CB 1.072 39.246 38.460 -0.476 0.000 1.226 264 Y HN 0.490 nan 8.280 nan 0.000 0.460 265 L N 2.940 124.024 121.223 -0.232 0.000 2.365 265 L HA 0.639 4.980 4.340 0.002 0.000 0.273 265 L C -1.755 174.913 176.870 -0.337 0.000 1.000 265 L CA -0.613 54.097 54.840 -0.216 0.000 0.819 265 L CB 1.456 43.508 42.059 -0.012 0.000 1.284 265 L HN 0.527 nan 8.230 nan 0.000 0.418 266 Y N 1.768 122.038 120.300 -0.050 0.000 2.528 266 Y HA 0.460 5.011 4.550 0.001 0.000 0.335 266 Y C -0.376 175.451 175.900 -0.123 0.000 1.093 266 Y CA -0.662 57.425 58.100 -0.022 0.000 1.134 266 Y CB 1.592 40.042 38.460 -0.016 0.000 1.253 266 Y HN 0.502 nan 8.280 nan 0.000 0.478 267 D N -0.096 120.349 120.400 0.073 0.000 2.849 267 D HA 0.222 4.863 4.640 0.002 0.000 0.314 267 D C -0.363 176.020 176.300 0.139 0.000 1.210 267 D CA -0.084 53.885 54.000 -0.051 0.000 0.756 267 D CB -0.431 39.874 40.800 -0.824 0.000 1.222 267 D HN 0.613 nan 8.370 nan 0.000 0.521 268 N N 0.026 118.813 118.700 0.145 0.000 2.364 268 N HA -0.079 4.662 4.740 0.002 0.000 0.183 268 N C 0.509 176.057 175.510 0.063 0.000 1.022 268 N CA 0.756 53.873 53.050 0.111 0.000 0.883 268 N CB 0.065 38.574 38.487 0.036 0.000 0.965 268 N HN 0.278 nan 8.380 nan 0.000 0.438 269 N N 0.025 118.758 118.700 0.056 0.000 2.204 269 N HA 0.228 4.969 4.740 0.002 0.000 0.219 269 N C -0.635 174.888 175.510 0.021 0.000 1.151 269 N CA -0.142 52.925 53.050 0.027 0.000 0.867 269 N CB 0.766 39.265 38.487 0.021 0.000 1.043 269 N HN -0.071 nan 8.380 nan 0.000 0.516 270 L N 0.377 121.625 121.223 0.041 0.000 4.137 270 L HA -0.280 4.061 4.340 0.002 0.000 0.421 270 L C 1.019 177.882 176.870 -0.012 0.000 1.162 270 L CA 0.348 55.209 54.840 0.035 0.000 0.978 270 L CB -1.307 40.774 42.059 0.036 0.000 1.957 270 L HN 0.361 nan 8.230 nan 0.000 0.978 271 I N -0.642 119.913 120.570 -0.025 0.000 2.163 271 I HA -0.282 3.889 4.170 0.002 0.000 0.243 271 I C 2.330 178.374 176.117 -0.121 0.000 1.085 271 I CA 2.114 63.379 61.300 -0.058 0.000 1.347 271 I CB -0.714 37.262 38.000 -0.040 0.000 1.044 271 I HN 0.641 nan 8.210 nan 0.000 0.408 272 N N 0.350 118.933 118.700 -0.194 0.000 2.171 272 N HA -0.139 4.602 4.740 0.002 0.000 0.184 272 N C 1.731 177.227 175.510 -0.023 0.000 1.021 272 N CA 1.816 54.721 53.050 -0.241 0.000 0.854 272 N CB 0.201 38.427 38.487 -0.434 0.000 0.994 272 N HN 0.271 nan 8.380 nan 0.000 0.426 273 T N 1.750 116.322 114.554 0.029 0.000 2.635 273 T HA -0.105 4.246 4.350 0.002 0.000 0.267 273 T C 1.561 176.278 174.700 0.028 0.000 1.040 273 T CA 1.248 63.439 62.100 0.151 0.000 1.156 273 T CB -0.336 68.650 68.868 0.198 0.000 0.863 273 T HN 0.308 nan 8.240 nan 0.000 0.430 274 N N 0.438 119.132 118.700 -0.011 0.000 2.166 274 N HA -0.068 4.673 4.740 0.002 0.000 0.186 274 N C 2.128 177.593 175.510 -0.075 0.000 1.019 274 N CA 0.746 53.771 53.050 -0.040 0.000 0.856 274 N CB -0.920 37.546 38.487 -0.035 0.000 0.993 274 N HN 0.418 nan 8.380 nan 0.000 0.426 275 c N 0.381 118.926 118.600 -0.091 0.000 2.446 275 c HA 0.018 4.589 4.570 0.002 0.000 0.277 275 c C 2.703 176.684 174.090 -0.181 0.000 1.275 275 c CA 0.429 56.685 56.329 -0.122 0.000 1.727 275 c CB -0.922 41.508 42.510 -0.133 0.000 2.010 275 c HN 0.186 nan 8.230 nan 0.000 0.486 276 V N 1.165 120.957 119.914 -0.204 0.000 2.307 276 V HA -0.182 3.939 4.120 0.002 0.000 0.245 276 V C 2.473 178.285 176.094 -0.470 0.000 1.045 276 V CA 2.166 64.216 62.300 -0.417 0.000 1.024 276 V CB -0.667 30.972 31.823 -0.306 0.000 0.651 276 V HN 0.583 nan 8.190 nan 0.000 0.449 277 L N -0.334 120.750 121.223 -0.231 0.000 2.042 277 L HA -0.193 4.148 4.340 0.002 0.000 0.210 277 L C 2.634 179.443 176.870 -0.101 0.000 1.076 277 L CA 1.994 56.753 54.840 -0.136 0.000 0.749 277 L CB -1.062 40.941 42.059 -0.092 0.000 0.893 277 L HN 0.355 nan 8.230 nan 0.000 0.432 278 T N -0.731 113.757 114.554 -0.110 0.000 2.746 278 T HA -0.225 4.126 4.350 0.002 0.000 0.267 278 T C 1.933 176.594 174.700 -0.066 0.000 1.039 278 T CA 1.544 63.599 62.100 -0.075 0.000 1.142 278 T CB -0.112 68.714 68.868 -0.071 0.000 0.866 278 T HN 0.084 nan 8.240 nan 0.000 0.444 279 K N 0.625 120.949 120.400 -0.127 0.000 2.097 279 K HA -0.002 4.319 4.320 0.002 0.000 0.206 279 K C 1.235 177.910 176.600 0.124 0.000 1.049 279 K CA 1.261 57.508 56.287 -0.066 0.000 0.933 279 K CB -0.354 32.040 32.500 -0.177 0.000 0.717 279 K HN 0.262 nan 8.250 nan 0.000 0.442 280 F N 0.715 120.627 119.950 -0.064 0.000 2.765 280 F HA 0.180 4.708 4.527 0.001 0.000 0.302 280 F C 1.962 177.675 175.800 -0.145 0.000 1.111 280 F CA 0.202 58.125 58.000 -0.129 0.000 1.359 280 F CB -0.937 38.055 39.000 -0.014 0.000 1.097 280 F HN 0.080 nan 8.300 nan 0.000 0.577 281 S N 0.590 116.332 115.700 0.070 0.000 2.372 281 S HA -0.229 4.242 4.470 0.002 0.000 0.227 281 S C 1.715 176.309 174.600 -0.011 0.000 1.044 281 S CA 1.369 59.579 58.200 0.017 0.000 1.050 281 S CB -0.884 62.314 63.200 -0.004 0.000 0.901 281 S HN 0.468 nan 8.310 nan 0.000 0.447 282 L N 1.031 122.233 121.223 -0.036 0.000 2.611 282 L HA 0.397 4.738 4.340 0.002 0.000 0.229 282 L C 0.068 176.875 176.870 -0.105 0.000 1.137 282 L CA -0.200 54.608 54.840 -0.052 0.000 0.901 282 L CB -0.326 41.709 42.059 -0.040 0.000 1.098 282 L HN 0.245 nan 8.230 nan 0.000 0.456 283 L N 0.006 121.107 121.223 -0.204 0.000 2.357 283 L HA 0.474 4.815 4.340 0.002 0.000 0.273 283 L C 0.245 176.991 176.870 -0.207 0.000 1.080 283 L CA -0.197 54.404 54.840 -0.399 0.000 0.803 283 L CB 1.545 42.952 42.059 -1.088 0.000 1.174 283 L HN 0.103 nan 8.230 nan 0.000 0.443 284 S N 0.490 116.155 115.700 -0.059 0.000 2.550 284 S HA 0.876 5.347 4.470 0.002 0.000 0.270 284 S C -0.282 174.423 174.600 0.174 0.000 1.145 284 S CA -0.124 58.149 58.200 0.122 0.000 0.852 284 S CB 1.875 65.113 63.200 0.063 0.000 1.119 284 S HN 1.321 nan 8.310 nan 0.000 0.465 285 G N 0.269 109.171 108.800 0.170 0.000 2.584 285 G HA2 -0.197 3.764 3.960 0.002 0.000 0.229 285 G HA3 -0.197 3.764 3.960 0.002 0.000 0.229 285 G C 0.444 175.398 174.900 0.089 0.000 1.320 285 G CA -0.189 44.969 45.100 0.096 0.000 0.891 285 G HN 1.709 nan 8.290 nan 0.000 0.573 286 c N 0.636 119.252 118.600 0.027 0.000 2.780 286 c HA 0.732 5.303 4.570 0.002 0.000 0.287 286 c C 1.201 175.299 174.090 0.013 0.000 1.288 286 c CA 0.648 56.957 56.329 -0.033 0.000 1.713 286 c CB -1.187 41.279 42.510 -0.074 0.000 1.955 286 c HN 1.015 nan 8.230 nan 0.000 0.613 287 S N 1.180 116.937 115.700 0.095 0.000 2.549 287 S HA 0.630 5.101 4.470 0.002 0.000 0.280 287 S C -3.003 171.695 174.600 0.163 0.000 1.109 287 S CA -0.848 57.413 58.200 0.101 0.000 0.905 287 S CB 1.575 64.801 63.200 0.044 0.000 1.081 287 S HN 0.101 nan 8.310 nan 0.000 0.477 288 P HA 0.300 nan 4.420 nan 0.000 0.275 288 P C -1.133 176.238 177.300 0.119 0.000 1.228 288 P CA -0.300 62.854 63.100 0.091 0.000 0.786 288 P CB 1.121 32.853 31.700 0.052 0.000 0.927 289 S N 2.165 117.902 115.700 0.061 0.000 2.736 289 S HA 0.474 4.945 4.470 0.002 0.000 0.285 289 S C -2.611 172.008 174.600 0.031 0.000 1.163 289 S CA -1.244 56.975 58.200 0.032 0.000 1.025 289 S CB 0.421 63.614 63.200 -0.012 0.000 1.030 289 S HN 0.272 nan 8.310 nan 0.000 0.486 290 P HA 0.303 nan 4.420 nan 0.000 0.269 290 P C -0.060 177.314 177.300 0.123 0.000 1.217 290 P CA -0.378 62.770 63.100 0.079 0.000 0.783 290 P CB 0.272 32.061 31.700 0.148 0.000 0.898 291 A N 3.313 126.220 122.820 0.145 0.000 2.448 291 A HA 0.377 4.698 4.320 0.002 0.000 0.239 291 A C -1.881 175.837 177.584 0.222 0.000 1.080 291 A CA -0.814 51.317 52.037 0.157 0.000 0.779 291 A CB -1.542 17.519 19.000 0.100 0.000 1.026 291 A HN 0.459 nan 8.150 nan 0.000 0.499 292 P HA 0.108 nan 4.420 nan 0.000 0.272 292 P C -0.563 176.913 177.300 0.292 0.000 1.230 292 P CA -0.418 62.823 63.100 0.236 0.000 0.788 292 P CB 0.331 32.157 31.700 0.209 0.000 0.949 293 D N 0.620 121.125 120.400 0.174 0.000 2.450 293 D HA 0.024 4.665 4.640 0.002 0.000 0.247 293 D C 0.600 176.940 176.300 0.066 0.000 1.162 293 D CA 0.186 54.243 54.000 0.095 0.000 0.879 293 D CB 0.503 41.314 40.800 0.017 0.000 1.163 293 D HN 0.107 nan 8.370 nan 0.000 0.472 294 V N 0.939 120.874 119.914 0.036 0.000 3.176 294 V HA 0.157 4.278 4.120 0.002 0.000 0.332 294 V C 1.543 177.582 176.094 -0.092 0.000 1.414 294 V CA -0.293 61.986 62.300 -0.036 0.000 1.133 294 V CB 0.188 31.984 31.823 -0.045 0.000 1.088 294 V HN 0.313 nan 8.190 nan 0.000 0.473 295 S N 1.446 117.066 115.700 -0.132 0.000 2.399 295 S HA -0.158 4.312 4.470 0.002 0.000 0.231 295 S C 2.120 176.634 174.600 -0.144 0.000 1.022 295 S CA 1.930 60.026 58.200 -0.174 0.000 0.983 295 S CB -0.249 62.803 63.200 -0.246 0.000 0.803 295 S HN 0.731 nan 8.310 nan 0.000 0.480 296 S N 0.805 116.432 115.700 -0.122 0.000 2.419 296 S HA -0.140 4.331 4.470 0.002 0.000 0.235 296 S C 2.036 176.558 174.600 -0.131 0.000 1.019 296 S CA 0.878 59.011 58.200 -0.110 0.000 0.982 296 S CB -0.583 62.565 63.200 -0.087 0.000 0.789 296 S HN 0.623 nan 8.310 nan 0.000 0.490 297 c N 0.720 119.223 118.600 -0.160 0.000 2.442 297 c HA 0.286 4.857 4.570 0.002 0.000 0.279 297 c C 1.951 175.880 174.090 -0.268 0.000 1.237 297 c CA 0.490 56.697 56.329 -0.203 0.000 1.722 297 c CB -1.782 40.599 42.510 -0.214 0.000 2.056 297 c HN 0.794 nan 8.230 nan 0.000 0.469 298 G N -0.670 107.902 108.800 -0.380 0.000 2.752 298 G HA2 -0.161 3.800 3.960 0.002 0.000 0.234 298 G HA3 -0.161 3.800 3.960 0.002 0.000 0.234 298 G C -0.663 173.827 174.900 -0.684 0.000 1.367 298 G CA -0.069 44.793 45.100 -0.397 0.000 0.879 298 G HN 0.380 nan 8.290 nan 0.000 0.563 299 F N 0.000 119.945 119.950 -0.008 0.000 2.286 299 F HA 0.000 4.528 4.527 0.002 0.000 0.279 299 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 299 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 299 F HN 0.000 nan 8.300 nan 0.000 0.574