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 1t5r_1_C DATA FIRST_RESID 4 DATA SEQUENCE IENIGDGAEV VKRTEDTSSD KWGVTQNIQF DFVKDKKYNK DALILKMQGF DATA SEQUENCE INSKTTYYNY KNTDHIKAMR WPFQYNIGLK TNDPNVDLIN YLPKNKIDSV DATA SEQUENCE NVSQTLGYNI GGNFNSXXXX XXXXXFNYSK TISYNQQNYI SEVEHQNSKS DATA SEQUENCE VQWGIKANSF ITXXGKMSGH DPNLFVGYKP YSQNPRDYFV PDNELPPLVH DATA SEQUENCE SGFNPSFIAT VSHEKGSGDT SEFEITYGRN MDVTHATRRT TXYGNSYLEG DATA SEQUENCE SRIHNAFVNR NYTVKYEVNW KTHEIKVKGH N 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 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.117 176.117 0.001 0.000 1.063 4 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 4 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 5 E N 5.388 125.582 120.200 -0.010 0.000 2.246 5 E HA 0.301 4.651 4.350 -0.000 0.000 0.266 5 E C -1.129 175.477 176.600 0.010 0.000 0.880 5 E CA -0.577 55.834 56.400 0.020 0.000 0.762 5 E CB 2.148 31.886 29.700 0.064 0.000 1.180 5 E HN 0.589 nan 8.360 nan 0.000 0.416 6 N N 4.862 123.581 118.700 0.032 0.000 2.488 6 N HA 0.123 4.863 4.740 -0.000 0.000 0.274 6 N C 0.488 176.035 175.510 0.062 0.000 1.111 6 N CA 0.057 53.129 53.050 0.037 0.000 0.974 6 N CB 0.720 39.229 38.487 0.037 0.000 1.089 6 N HN 0.659 nan 8.380 nan 0.000 0.465 7 I N 0.121 120.733 120.570 0.070 0.000 4.147 7 I HA 0.544 4.714 4.170 -0.000 0.000 0.329 7 I C 0.554 176.727 176.117 0.094 0.000 1.424 7 I CA -0.541 60.826 61.300 0.111 0.000 1.127 7 I CB 0.433 38.528 38.000 0.158 0.000 1.128 7 I HN 0.505 nan 8.210 nan 0.000 0.417 8 G N 0.418 109.259 108.800 0.068 0.000 2.337 8 G HA2 0.312 4.272 3.960 -0.000 0.000 0.298 8 G HA3 0.312 4.272 3.960 -0.000 0.000 0.298 8 G C -1.531 173.397 174.900 0.047 0.000 1.335 8 G CA -0.325 44.806 45.100 0.053 0.000 0.875 8 G HN 0.203 nan 8.290 nan 0.000 0.579 9 D N -0.640 119.782 120.400 0.037 0.000 2.383 9 D HA 0.565 5.204 4.640 -0.000 0.000 0.252 9 D C 1.681 178.008 176.300 0.044 0.000 1.166 9 D CA 1.600 55.621 54.000 0.035 0.000 0.879 9 D CB 0.569 41.385 40.800 0.027 0.000 1.164 9 D HN 2.447 nan 8.370 nan 0.000 0.462 10 G N 0.445 109.274 108.800 0.047 0.000 2.284 10 G HA2 0.132 4.092 3.960 -0.000 0.000 0.261 10 G HA3 0.132 4.092 3.960 -0.000 0.000 0.261 10 G C 0.767 175.712 174.900 0.074 0.000 0.997 10 G CA 0.813 45.948 45.100 0.058 0.000 0.621 10 G HN 1.989 nan 8.290 nan 0.000 0.534 11 A N -0.072 122.794 122.820 0.077 0.000 2.303 11 A HA 0.827 5.146 4.320 -0.000 0.000 0.317 11 A C 0.102 177.724 177.584 0.063 0.000 1.149 11 A CA 0.614 52.709 52.037 0.096 0.000 0.822 11 A CB 1.163 20.239 19.000 0.127 0.000 1.131 11 A HN 0.984 nan 8.150 nan 0.000 0.493 12 E N 1.017 121.241 120.200 0.040 0.000 2.380 12 E HA 0.469 4.819 4.350 -0.000 0.000 0.281 12 E C -2.220 174.332 176.600 -0.080 0.000 0.999 12 E CA -0.528 55.865 56.400 -0.010 0.000 0.800 12 E CB 1.939 31.644 29.700 0.008 0.000 1.228 12 E HN 0.425 nan 8.360 nan 0.000 0.436 13 V N 3.275 123.093 119.914 -0.160 0.000 2.378 13 V HA 0.326 4.446 4.120 -0.000 0.000 0.288 13 V C -0.310 175.689 176.094 -0.157 0.000 1.016 13 V CA -0.742 61.405 62.300 -0.255 0.000 0.840 13 V CB 1.546 32.982 31.823 -0.645 0.000 0.994 13 V HN 0.493 nan 8.190 nan 0.000 0.431 14 V N 6.015 125.848 119.914 -0.136 0.000 2.406 14 V HA 0.394 4.513 4.120 -0.000 0.000 0.272 14 V C 0.172 176.274 176.094 0.013 0.000 1.043 14 V CA -0.692 61.506 62.300 -0.170 0.000 0.915 14 V CB 1.194 32.651 31.823 -0.610 0.000 0.988 14 V HN 0.805 nan 8.190 nan 0.000 0.466 15 K N 5.606 126.024 120.400 0.030 0.000 2.182 15 K HA 0.745 5.065 4.320 -0.000 0.000 0.262 15 K C -0.603 176.074 176.600 0.128 0.000 0.957 15 K CA -0.885 55.462 56.287 0.099 0.000 0.842 15 K CB 1.815 34.364 32.500 0.081 0.000 1.099 15 K HN 0.453 nan 8.250 nan 0.000 0.438 16 R N 0.866 121.484 120.500 0.197 0.000 2.808 16 R HA 0.505 4.844 4.340 -0.000 0.000 0.272 16 R C -0.692 175.765 176.300 0.262 0.000 0.995 16 R CA -0.724 55.498 56.100 0.204 0.000 0.917 16 R CB 2.168 32.607 30.300 0.232 0.000 1.217 16 R HN 0.946 nan 8.270 nan 0.000 0.471 17 T N -1.909 112.777 114.554 0.219 0.000 2.883 17 T HA 0.679 5.029 4.350 -0.000 0.000 0.301 17 T C -0.853 173.977 174.700 0.217 0.000 1.158 17 T CA -0.892 61.345 62.100 0.228 0.000 1.007 17 T CB 2.768 71.704 68.868 0.113 0.000 1.186 17 T HN 0.245 nan 8.240 nan 0.000 0.499 18 E N 0.917 121.254 120.200 0.228 0.000 2.321 18 E HA 0.422 4.771 4.350 -0.000 0.000 0.278 18 E C -1.733 174.969 176.600 0.170 0.000 0.902 18 E CA -0.595 55.938 56.400 0.222 0.000 0.758 18 E CB 2.300 32.212 29.700 0.354 0.000 1.213 18 E HN 0.758 nan 8.360 nan 0.000 0.426 19 D N 1.981 122.471 120.400 0.150 0.000 2.549 19 D HA 0.390 5.029 4.640 -0.000 0.000 0.251 19 D C -0.826 175.551 176.300 0.129 0.000 1.153 19 D CA -0.298 53.774 54.000 0.119 0.000 0.861 19 D CB 1.961 42.812 40.800 0.085 0.000 1.207 19 D HN 0.141 nan 8.370 nan 0.000 0.543 20 T N 0.822 115.461 114.554 0.143 0.000 2.881 20 T HA 0.525 4.875 4.350 -0.000 0.000 0.290 20 T C -0.264 174.542 174.700 0.177 0.000 1.000 20 T CA -0.584 61.601 62.100 0.141 0.000 0.978 20 T CB 1.885 70.837 68.868 0.140 0.000 0.997 20 T HN 0.076 nan 8.240 nan 0.000 0.443 21 S N 1.426 117.182 115.700 0.093 0.000 2.599 21 S HA 0.823 5.292 4.470 -0.000 0.000 0.294 21 S C -0.739 173.748 174.600 -0.188 0.000 1.094 21 S CA -0.838 57.372 58.200 0.018 0.000 0.931 21 S CB 1.980 65.196 63.200 0.027 0.000 1.093 21 S HN 0.685 nan 8.310 nan 0.000 0.488 22 S N 0.971 116.450 115.700 -0.369 0.000 2.594 22 S HA 0.329 4.799 4.470 -0.000 0.000 0.296 22 S C -0.091 174.375 174.600 -0.224 0.000 1.124 22 S CA -0.758 57.184 58.200 -0.431 0.000 1.011 22 S CB 0.787 63.452 63.200 -0.892 0.000 1.016 22 S HN 0.769 nan 8.310 nan 0.000 0.485 23 D N 4.188 124.492 120.400 -0.161 0.000 2.347 23 D HA -0.039 4.601 4.640 -0.000 0.000 0.213 23 D C 1.272 177.467 176.300 -0.175 0.000 0.985 23 D CA 0.344 54.274 54.000 -0.117 0.000 0.879 23 D CB 0.066 40.814 40.800 -0.086 0.000 0.919 23 D HN 0.610 nan 8.370 nan 0.000 0.526 24 K N -0.239 119.995 120.400 -0.276 0.000 2.076 24 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 24 K C 1.152 177.406 176.600 -0.576 0.000 1.051 24 K CA 0.730 56.727 56.287 -0.483 0.000 0.949 24 K CB -0.117 31.982 32.500 -0.669 0.000 0.726 24 K HN 0.176 nan 8.250 nan 0.000 0.443 25 W N 0.165 121.373 121.300 -0.154 0.000 3.107 25 W HA 0.299 4.959 4.660 -0.000 0.000 0.293 25 W C 0.531 177.003 176.519 -0.079 0.000 1.239 25 W CA 0.128 57.410 57.345 -0.104 0.000 1.653 25 W CB 0.550 29.954 29.460 -0.093 0.000 1.068 25 W HN 0.258 nan 8.180 nan 0.000 0.615 26 G N 1.843 110.685 108.800 0.069 0.000 2.353 26 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.294 26 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.294 26 G C -0.809 174.163 174.900 0.121 0.000 1.077 26 G CA 0.066 45.217 45.100 0.084 0.000 1.098 26 G HN 0.109 nan 8.290 nan 0.000 0.511 27 V N -0.336 119.637 119.914 0.099 0.000 3.012 27 V HA 0.794 4.914 4.120 -0.000 0.000 0.307 27 V C 0.039 176.241 176.094 0.180 0.000 1.166 27 V CA -0.556 61.851 62.300 0.178 0.000 0.974 27 V CB 2.537 34.532 31.823 0.287 0.000 1.040 27 V HN 0.484 nan 8.190 nan 0.000 0.428 28 T N 3.293 118.010 114.554 0.273 0.000 2.841 28 T HA 0.441 4.791 4.350 -0.000 0.000 0.285 28 T C -0.764 174.057 174.700 0.203 0.000 0.991 28 T CA -0.423 61.812 62.100 0.226 0.000 0.966 28 T CB 1.432 70.427 68.868 0.212 0.000 0.962 28 T HN 0.643 nan 8.240 nan 0.000 0.438 29 Q N 2.954 122.818 119.800 0.105 0.000 2.400 29 Q HA 0.327 4.666 4.340 -0.000 0.000 0.255 29 Q C -0.578 175.435 176.000 0.021 0.000 1.008 29 Q CA -0.349 55.395 55.803 -0.098 0.000 0.841 29 Q CB 0.963 29.521 28.738 -0.300 0.000 1.220 29 Q HN 0.588 nan 8.270 nan 0.000 0.474 30 N N 3.650 122.377 118.700 0.046 0.000 2.501 30 N HA 0.309 5.049 4.740 -0.000 0.000 0.245 30 N C -0.955 174.529 175.510 -0.043 0.000 0.974 30 N CA -0.338 52.730 53.050 0.029 0.000 0.941 30 N CB 0.978 39.491 38.487 0.042 0.000 1.122 30 N HN 0.306 nan 8.380 nan 0.000 0.507 31 I N 1.704 122.204 120.570 -0.117 0.000 2.441 31 I HA 0.282 4.452 4.170 -0.000 0.000 0.295 31 I C 0.116 176.000 176.117 -0.389 0.000 0.994 31 I CA -0.596 60.489 61.300 -0.357 0.000 1.144 31 I CB 1.540 39.129 38.000 -0.685 0.000 1.314 31 I HN 0.399 nan 8.210 nan 0.000 0.445 32 Q N 4.803 124.316 119.800 -0.478 0.000 2.322 32 Q HA 0.505 4.844 4.340 -0.000 0.000 0.265 32 Q C -1.558 174.122 176.000 -0.534 0.000 0.985 32 Q CA -0.423 55.192 55.803 -0.313 0.000 0.849 32 Q CB 2.160 30.805 28.738 -0.154 0.000 1.274 32 Q HN 0.392 nan 8.270 nan 0.000 0.449 33 F N 1.979 121.832 119.950 -0.160 0.000 2.311 33 F HA 0.258 4.785 4.527 -0.000 0.000 0.371 33 F C -0.286 175.382 175.800 -0.219 0.000 1.083 33 F CA -0.901 56.932 58.000 -0.278 0.000 1.113 33 F CB 1.050 39.885 39.000 -0.275 0.000 1.349 33 F HN 0.301 nan 8.300 nan 0.000 0.470 34 D N 3.918 124.251 120.400 -0.112 0.000 2.443 34 D HA 0.210 4.849 4.640 -0.000 0.000 0.221 34 D C -0.432 175.809 176.300 -0.098 0.000 1.097 34 D CA -0.159 53.821 54.000 -0.033 0.000 0.865 34 D CB 0.546 41.377 40.800 0.052 0.000 1.034 34 D HN 0.110 nan 8.370 nan 0.000 0.511 35 F N 0.986 120.932 119.950 -0.007 0.000 2.427 35 F HA 0.192 4.718 4.527 -0.000 0.000 0.352 35 F C 0.827 176.614 175.800 -0.023 0.000 1.100 35 F CA -0.621 57.414 58.000 0.059 0.000 1.191 35 F CB 0.916 39.962 39.000 0.077 0.000 1.128 35 F HN -0.009 nan 8.300 nan 0.000 0.533 36 V N 3.523 123.556 119.914 0.199 0.000 2.318 36 V HA 0.438 4.558 4.120 -0.000 0.000 0.271 36 V C 0.140 176.331 176.094 0.162 0.000 1.030 36 V CA -0.964 61.352 62.300 0.026 0.000 0.844 36 V CB 0.474 32.190 31.823 -0.178 0.000 1.015 36 V HN 0.702 nan 8.190 nan 0.000 0.460 37 K N 2.203 122.681 120.400 0.130 0.000 2.266 37 K HA 0.553 4.873 4.320 -0.000 0.000 0.274 37 K C -0.633 176.060 176.600 0.155 0.000 1.090 37 K CA -0.569 55.822 56.287 0.174 0.000 0.925 37 K CB 0.891 33.486 32.500 0.158 0.000 1.225 37 K HN 0.726 nan 8.250 nan 0.000 0.458 38 D N 2.273 122.800 120.400 0.211 0.000 2.505 38 D HA 0.372 5.012 4.640 -0.000 0.000 0.250 38 D C 1.240 177.661 176.300 0.202 0.000 1.164 38 D CA 0.012 54.146 54.000 0.223 0.000 0.870 38 D CB 1.670 42.666 40.800 0.327 0.000 1.160 38 D HN 0.359 nan 8.370 nan 0.000 0.549 39 K N 2.685 123.169 120.400 0.140 0.000 2.160 39 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 39 K C 1.766 178.437 176.600 0.119 0.000 1.047 39 K CA 2.144 58.496 56.287 0.110 0.000 0.930 39 K CB -1.049 31.499 32.500 0.079 0.000 0.720 39 K HN 0.512 nan 8.250 nan 0.000 0.450 40 K N -0.191 120.290 120.400 0.136 0.000 2.504 40 K HA 0.256 4.576 4.320 -0.000 0.000 0.199 40 K C -0.096 176.633 176.600 0.216 0.000 1.028 40 K CA 0.132 56.497 56.287 0.129 0.000 1.164 40 K CB -0.507 32.040 32.500 0.078 0.000 0.877 40 K HN 0.592 nan 8.250 nan 0.000 0.508 41 Y N 1.790 122.140 120.300 0.084 0.000 2.331 41 Y HA 0.299 4.849 4.550 -0.000 0.000 0.334 41 Y C 0.119 176.067 175.900 0.081 0.000 0.960 41 Y CA -2.473 55.688 58.100 0.103 0.000 1.130 41 Y CB 1.448 40.008 38.460 0.167 0.000 1.164 41 Y HN 0.300 nan 8.280 nan 0.000 0.458 42 N N 3.377 122.122 118.700 0.075 0.000 2.471 42 N HA 0.048 4.788 4.740 -0.000 0.000 0.205 42 N C -0.965 174.349 175.510 -0.326 0.000 1.251 42 N CA 0.327 53.319 53.050 -0.097 0.000 0.843 42 N CB -0.129 38.350 38.487 -0.013 0.000 1.044 42 N HN 0.519 nan 8.380 nan 0.000 0.461 43 K N -0.604 119.365 120.400 -0.718 0.000 2.551 43 K HA 0.248 4.568 4.320 -0.000 0.000 0.269 43 K C -1.583 174.685 176.600 -0.553 0.000 0.949 43 K CA -0.811 55.071 56.287 -0.675 0.000 0.849 43 K CB 1.674 33.735 32.500 -0.732 0.000 1.411 43 K HN -0.055 nan 8.250 nan 0.000 0.432 44 D N 1.098 121.333 120.400 -0.276 0.000 2.341 44 D HA 0.407 5.047 4.640 -0.000 0.000 0.245 44 D C -0.720 175.599 176.300 0.032 0.000 1.106 44 D CA 0.099 54.071 54.000 -0.046 0.000 0.905 44 D CB 1.599 42.346 40.800 -0.089 0.000 1.202 44 D HN 0.558 nan 8.370 nan 0.000 0.426 45 A N 1.708 124.721 122.820 0.322 0.000 2.422 45 A HA 0.564 4.883 4.320 -0.000 0.000 0.302 45 A C -1.460 176.375 177.584 0.417 0.000 1.041 45 A CA -0.674 51.607 52.037 0.405 0.000 0.708 45 A CB 1.361 20.751 19.000 0.651 0.000 1.257 45 A HN 0.380 nan 8.150 nan 0.000 0.414 46 L N 2.916 124.326 121.223 0.313 0.000 2.381 46 L HA 0.708 5.047 4.340 -0.000 0.000 0.274 46 L C -1.294 175.524 176.870 -0.086 0.000 0.988 46 L CA -0.269 54.596 54.840 0.043 0.000 0.824 46 L CB 1.270 43.293 42.059 -0.060 0.000 1.263 46 L HN 0.606 nan 8.230 nan 0.000 0.410 47 I N 6.204 126.703 120.570 -0.117 0.000 2.312 47 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 47 I C -0.683 175.311 176.117 -0.206 0.000 1.008 47 I CA -0.376 60.860 61.300 -0.107 0.000 1.226 47 I CB 1.081 39.095 38.000 0.024 0.000 1.371 47 I HN 0.449 nan 8.210 nan 0.000 0.468 48 L N 7.451 128.527 121.223 -0.245 0.000 2.280 48 L HA 0.441 4.781 4.340 -0.000 0.000 0.287 48 L C -0.022 176.705 176.870 -0.239 0.000 1.023 48 L CA -0.520 54.100 54.840 -0.367 0.000 0.819 48 L CB 1.145 42.947 42.059 -0.429 0.000 1.212 48 L HN 0.526 nan 8.230 nan 0.000 0.420 49 K N 4.965 125.210 120.400 -0.258 0.000 2.263 49 K HA 0.535 4.855 4.320 -0.000 0.000 0.272 49 K C -0.876 175.627 176.600 -0.163 0.000 1.033 49 K CA -0.506 55.690 56.287 -0.152 0.000 0.884 49 K CB 0.999 33.427 32.500 -0.120 0.000 1.107 49 K HN 0.565 nan 8.250 nan 0.000 0.460 50 M N 4.242 123.806 119.600 -0.060 0.000 2.055 50 M HA 0.235 4.715 4.480 -0.000 0.000 0.347 50 M C -0.376 175.974 176.300 0.082 0.000 1.123 50 M CA -0.268 55.051 55.300 0.032 0.000 1.035 50 M CB 1.639 34.319 32.600 0.133 0.000 1.484 50 M HN 0.541 nan 8.290 nan 0.000 0.428 51 Q N 0.906 120.756 119.800 0.083 0.000 3.156 51 Q HA 0.929 5.268 4.340 -0.000 0.000 0.301 51 Q C 0.154 176.260 176.000 0.176 0.000 1.026 51 Q CA -0.736 55.099 55.803 0.052 0.000 0.827 51 Q CB 2.673 31.400 28.738 -0.017 0.000 1.490 51 Q HN 0.867 nan 8.270 nan 0.000 0.492 52 G N 0.056 108.924 108.800 0.114 0.000 2.255 52 G HA2 0.040 4.000 3.960 -0.000 0.000 0.216 52 G HA3 0.040 4.000 3.960 -0.000 0.000 0.216 52 G C -2.167 172.871 174.900 0.230 0.000 1.307 52 G CA -0.498 44.726 45.100 0.207 0.000 1.162 52 G HN 0.472 nan 8.290 nan 0.000 0.494 53 F N 0.130 120.144 119.950 0.108 0.000 2.615 53 F HA 0.797 5.324 4.527 -0.000 0.000 0.312 53 F C -1.151 174.740 175.800 0.152 0.000 1.119 53 F CA -1.147 56.883 58.000 0.049 0.000 0.979 53 F CB 1.587 40.609 39.000 0.037 0.000 1.266 53 F HN 0.491 nan 8.300 nan 0.000 0.444 54 I N 5.445 125.596 120.570 -0.698 0.000 2.420 54 I HA 0.217 4.387 4.170 -0.000 0.000 0.282 54 I C -0.282 175.368 176.117 -0.778 0.000 1.019 54 I CA -0.794 60.266 61.300 -0.399 0.000 1.130 54 I CB 1.142 39.164 38.000 0.037 0.000 1.262 54 I HN 0.528 nan 8.210 nan 0.000 0.454 55 N N 3.326 121.651 118.700 -0.625 0.000 2.412 55 N HA -0.062 4.678 4.740 -0.000 0.000 0.254 55 N C 1.262 176.768 175.510 -0.007 0.000 1.232 55 N CA 0.498 53.390 53.050 -0.264 0.000 0.880 55 N CB 1.194 39.744 38.487 0.105 0.000 1.076 55 N HN 0.706 nan 8.380 nan 0.000 0.458 56 S N 2.689 118.450 115.700 0.101 0.000 2.453 56 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 56 S C 0.545 175.181 174.600 0.061 0.000 1.005 56 S CA 0.459 58.744 58.200 0.142 0.000 0.949 56 S CB -0.036 63.277 63.200 0.188 0.000 0.774 56 S HN 0.658 nan 8.310 nan 0.000 0.510 57 K N 1.538 121.980 120.400 0.070 0.000 2.975 57 K HA -0.112 4.208 4.320 -0.000 0.000 0.257 57 K C -0.478 176.118 176.600 -0.008 0.000 1.005 57 K CA 0.970 57.274 56.287 0.028 0.000 0.738 57 K CB -2.937 29.560 32.500 -0.005 0.000 1.236 57 K HN 0.620 nan 8.250 nan 0.000 0.483 58 T N 1.635 116.196 114.554 0.012 0.000 2.853 58 T HA 0.186 4.536 4.350 -0.000 0.000 0.298 58 T C 0.569 175.168 174.700 -0.169 0.000 0.978 58 T CA 0.435 62.489 62.100 -0.078 0.000 1.152 58 T CB 0.667 69.503 68.868 -0.053 0.000 0.914 58 T HN 0.137 nan 8.240 nan 0.000 0.539 59 T N 3.308 117.686 114.554 -0.293 0.000 2.900 59 T HA 0.544 4.894 4.350 -0.000 0.000 0.295 59 T C -1.270 173.196 174.700 -0.390 0.000 1.044 59 T CA -0.577 61.405 62.100 -0.197 0.000 0.995 59 T CB 0.897 69.752 68.868 -0.021 0.000 1.072 59 T HN 0.423 nan 8.240 nan 0.000 0.473 60 Y N 1.963 122.327 120.300 0.105 0.000 2.376 60 Y HA 0.654 5.204 4.550 -0.000 0.000 0.340 60 Y C -0.414 175.578 175.900 0.154 0.000 0.965 60 Y CA -1.132 56.972 58.100 0.008 0.000 1.078 60 Y CB 1.362 39.813 38.460 -0.014 0.000 1.193 60 Y HN 0.773 nan 8.280 nan 0.000 0.452 61 Y N -0.708 119.687 120.300 0.158 0.000 2.624 61 Y HA 0.536 5.086 4.550 -0.000 0.000 0.334 61 Y C -1.273 174.707 175.900 0.133 0.000 1.155 61 Y CA -1.745 56.425 58.100 0.117 0.000 1.046 61 Y CB 0.766 39.267 38.460 0.069 0.000 1.316 61 Y HN 0.401 nan 8.280 nan 0.000 0.457 62 N N 0.890 119.706 118.700 0.193 0.000 2.479 62 N HA 0.047 4.787 4.740 -0.000 0.000 0.257 62 N C -1.448 174.201 175.510 0.233 0.000 1.232 62 N CA -0.176 52.946 53.050 0.119 0.000 0.920 62 N CB 0.258 38.794 38.487 0.081 0.000 1.105 62 N HN 0.764 nan 8.380 nan 0.000 0.444 63 Y N 3.481 123.815 120.300 0.057 0.000 2.425 63 Y HA 0.119 4.669 4.550 -0.000 0.000 0.347 63 Y C 0.588 176.522 175.900 0.056 0.000 0.976 63 Y CA -0.281 57.869 58.100 0.084 0.000 1.190 63 Y CB 0.046 38.489 38.460 -0.030 0.000 1.136 63 Y HN 0.439 nan 8.280 nan 0.000 0.517 64 K N 1.989 122.140 120.400 -0.416 0.000 1.931 64 K HA -0.344 3.976 4.320 -0.000 0.000 0.126 64 K C 0.454 176.991 176.600 -0.106 0.000 1.372 64 K CA 1.756 57.845 56.287 -0.329 0.000 0.483 64 K CB -1.205 30.993 32.500 -0.505 0.000 0.562 64 K HN 0.947 nan 8.250 nan 0.000 0.923 65 N N 1.741 120.401 118.700 -0.066 0.000 2.251 65 N HA -0.000 4.739 4.740 -0.000 0.000 0.217 65 N C 0.178 175.717 175.510 0.047 0.000 1.124 65 N CA 0.600 53.650 53.050 -0.001 0.000 0.843 65 N CB -0.083 38.404 38.487 0.001 0.000 1.024 65 N HN 0.635 nan 8.380 nan 0.000 0.501 66 T N -2.278 112.321 114.554 0.075 0.000 2.788 66 T HA 0.173 4.523 4.350 -0.000 0.000 0.280 66 T C 0.417 175.196 174.700 0.133 0.000 0.984 66 T CA -0.102 62.085 62.100 0.145 0.000 0.972 66 T CB 1.713 70.676 68.868 0.158 0.000 1.039 66 T HN 0.040 nan 8.240 nan 0.000 0.530 67 D N -1.801 118.730 120.400 0.218 0.000 2.455 67 D HA -0.029 4.611 4.640 -0.000 0.000 0.228 67 D C 1.447 177.876 176.300 0.215 0.000 1.070 67 D CA 0.003 54.107 54.000 0.173 0.000 0.881 67 D CB 0.146 41.045 40.800 0.165 0.000 1.087 67 D HN 0.771 nan 8.370 nan 0.000 0.498 68 H N -0.359 118.770 119.070 0.098 0.000 2.672 68 H HA 0.340 4.896 4.556 -0.000 0.000 0.277 68 H C -0.187 175.278 175.328 0.228 0.000 1.074 68 H CA -0.300 55.850 56.048 0.169 0.000 1.173 68 H CB -0.146 29.677 29.762 0.101 0.000 1.558 68 H HN 0.123 nan 8.280 nan 0.000 0.539 69 I N 1.958 122.407 120.570 -0.202 0.000 2.447 69 I HA 0.350 4.520 4.170 -0.000 0.000 0.287 69 I C -0.660 175.465 176.117 0.014 0.000 1.023 69 I CA -0.602 60.623 61.300 -0.125 0.000 1.083 69 I CB 1.920 39.732 38.000 -0.314 0.000 1.245 69 I HN -0.071 nan 8.210 nan 0.000 0.434 70 K N 4.369 124.821 120.400 0.087 0.000 2.443 70 K HA 0.918 5.237 4.320 -0.000 0.000 0.251 70 K C -1.059 175.711 176.600 0.283 0.000 0.972 70 K CA -0.845 55.478 56.287 0.061 0.000 0.833 70 K CB 2.939 35.279 32.500 -0.267 0.000 1.317 70 K HN 0.624 nan 8.250 nan 0.000 0.441 71 A N 1.592 124.412 122.820 -0.001 0.000 2.423 71 A HA 0.794 5.114 4.320 -0.000 0.000 0.304 71 A C -1.371 175.875 177.584 -0.563 0.000 1.104 71 A CA -0.778 51.134 52.037 -0.208 0.000 0.757 71 A CB 1.567 20.259 19.000 -0.513 0.000 1.313 71 A HN 0.765 nan 8.150 nan 0.000 0.423 72 M N 1.692 120.923 119.600 -0.615 0.000 2.204 72 M HA 0.497 4.977 4.480 -0.000 0.000 0.293 72 M C -0.877 175.297 176.300 -0.211 0.000 0.994 72 M CA -0.368 54.476 55.300 -0.760 0.000 0.925 72 M CB 1.309 33.102 32.600 -1.344 0.000 1.577 72 M HN 0.785 nan 8.290 nan 0.000 0.439 73 R N 6.517 126.943 120.500 -0.124 0.000 2.255 73 R HA 0.556 4.895 4.340 -0.000 0.000 0.326 73 R C -1.721 174.589 176.300 0.017 0.000 0.986 73 R CA -0.357 55.753 56.100 0.016 0.000 0.847 73 R CB 0.955 31.288 30.300 0.055 0.000 1.111 73 R HN 0.795 nan 8.270 nan 0.000 0.452 74 W N 3.556 124.790 121.300 -0.109 0.000 3.029 74 W HA 0.487 5.147 4.660 -0.000 0.000 0.339 74 W C -3.007 173.510 176.519 -0.003 0.000 1.198 74 W CA -2.914 54.375 57.345 -0.093 0.000 1.148 74 W CB 0.406 29.800 29.460 -0.110 0.000 1.451 74 W HN 0.360 nan 8.180 nan 0.000 0.564 75 P HA 0.063 nan 4.420 nan 0.000 0.279 75 P C 0.294 177.667 177.300 0.122 0.000 1.318 75 P CA 0.137 63.188 63.100 -0.083 0.000 0.819 75 P CB 0.237 31.707 31.700 -0.384 0.000 0.927 76 F N 3.768 123.544 119.950 -0.290 0.000 2.367 76 F HA 0.044 4.571 4.527 -0.000 0.000 0.298 76 F C 0.843 176.700 175.800 0.095 0.000 1.094 76 F CA 0.996 58.902 58.000 -0.157 0.000 1.409 76 F CB 0.542 39.285 39.000 -0.428 0.000 1.064 76 F HN 0.299 nan 8.300 nan 0.000 0.528 77 Q N -0.494 119.326 119.800 0.033 0.000 2.391 77 Q HA 0.266 4.606 4.340 -0.000 0.000 0.279 77 Q C -2.120 173.780 176.000 -0.166 0.000 1.028 77 Q CA -0.798 55.011 55.803 0.011 0.000 0.836 77 Q CB 1.616 30.448 28.738 0.156 0.000 1.414 77 Q HN 0.164 nan 8.270 nan 0.000 0.397 78 Y N 1.379 121.619 120.300 -0.099 0.000 2.360 78 Y HA 0.460 5.010 4.550 -0.000 0.000 0.337 78 Y C -0.106 175.721 175.900 -0.122 0.000 1.039 78 Y CA -0.653 57.346 58.100 -0.167 0.000 1.109 78 Y CB 1.711 39.922 38.460 -0.416 0.000 1.201 78 Y HN 0.520 nan 8.280 nan 0.000 0.458 79 N N 4.070 122.810 118.700 0.066 0.000 2.399 79 N HA 0.483 5.223 4.740 -0.000 0.000 0.295 79 N C -1.324 174.167 175.510 -0.033 0.000 1.048 79 N CA -0.355 52.707 53.050 0.020 0.000 0.886 79 N CB 2.100 40.593 38.487 0.010 0.000 1.185 79 N HN 0.418 nan 8.380 nan 0.000 0.487 80 I N 0.888 121.417 120.570 -0.069 0.000 2.512 80 I HA 0.497 4.667 4.170 -0.000 0.000 0.287 80 I C 0.301 176.456 176.117 0.063 0.000 1.069 80 I CA -0.570 60.632 61.300 -0.164 0.000 1.056 80 I CB 1.375 38.968 38.000 -0.678 0.000 1.229 80 I HN 0.487 nan 8.210 nan 0.000 0.429 81 G N 5.475 114.340 108.800 0.107 0.000 2.706 81 G HA2 0.723 4.683 3.960 -0.000 0.000 0.297 81 G HA3 0.723 4.683 3.960 -0.000 0.000 0.297 81 G C -2.227 172.746 174.900 0.121 0.000 1.403 81 G CA -0.528 44.626 45.100 0.090 0.000 0.954 81 G HN 0.432 nan 8.290 nan 0.000 0.500 82 L N 0.941 122.211 121.223 0.078 0.000 2.464 82 L HA 0.899 5.239 4.340 -0.000 0.000 0.266 82 L C -0.623 176.302 176.870 0.091 0.000 0.965 82 L CA -0.617 54.289 54.840 0.109 0.000 0.833 82 L CB 1.996 44.125 42.059 0.116 0.000 1.296 82 L HN 0.826 nan 8.230 nan 0.000 0.405 83 K N 1.712 122.205 120.400 0.155 0.000 2.556 83 K HA 0.801 5.120 4.320 -0.000 0.000 0.274 83 K C -1.574 175.159 176.600 0.222 0.000 0.966 83 K CA -0.774 55.605 56.287 0.153 0.000 0.865 83 K CB 2.131 34.683 32.500 0.087 0.000 1.444 83 K HN 0.483 nan 8.250 nan 0.000 0.433 84 T N -0.357 114.303 114.554 0.177 0.000 2.864 84 T HA 0.345 4.695 4.350 -0.000 0.000 0.299 84 T C -0.895 173.830 174.700 0.041 0.000 1.166 84 T CA -0.618 61.534 62.100 0.086 0.000 1.007 84 T CB 1.240 70.149 68.868 0.069 0.000 1.219 84 T HN 0.840 nan 8.240 nan 0.000 0.506 85 N N 1.123 119.819 118.700 -0.008 0.000 2.170 85 N HA 0.106 4.845 4.740 -0.000 0.000 0.222 85 N C -0.447 175.065 175.510 0.002 0.000 1.218 85 N CA -0.338 52.715 53.050 0.004 0.000 0.889 85 N CB 0.279 38.764 38.487 -0.004 0.000 1.083 85 N HN 0.510 nan 8.380 nan 0.000 0.520 86 D N 2.377 122.772 120.400 -0.007 0.000 2.358 86 D HA 0.155 4.795 4.640 -0.000 0.000 0.258 86 D C -1.499 174.829 176.300 0.046 0.000 1.223 86 D CA -1.677 52.336 54.000 0.021 0.000 0.886 86 D CB 1.771 42.592 40.800 0.035 0.000 1.120 86 D HN 0.034 nan 8.370 nan 0.000 0.482 87 P HA -0.080 nan 4.420 nan 0.000 0.221 87 P C 0.432 177.738 177.300 0.009 0.000 1.145 87 P CA 0.803 63.914 63.100 0.019 0.000 0.795 87 P CB 0.287 31.992 31.700 0.008 0.000 0.775 88 N N -1.222 117.485 118.700 0.012 0.000 2.270 88 N HA 0.057 4.797 4.740 -0.000 0.000 0.198 88 N C -0.174 175.320 175.510 -0.026 0.000 1.117 88 N CA 0.268 53.283 53.050 -0.059 0.000 0.845 88 N CB 0.575 38.966 38.487 -0.161 0.000 0.980 88 N HN 0.070 nan 8.380 nan 0.000 0.486 89 V N 1.176 121.142 119.914 0.087 0.000 2.435 89 V HA 0.319 4.439 4.120 -0.000 0.000 0.290 89 V C -0.554 175.619 176.094 0.132 0.000 1.030 89 V CA -0.680 61.721 62.300 0.169 0.000 0.881 89 V CB 2.190 34.200 31.823 0.311 0.000 0.983 89 V HN -0.077 nan 8.190 nan 0.000 0.445 90 D N 2.754 123.229 120.400 0.124 0.000 2.646 90 D HA 0.438 5.078 4.640 -0.000 0.000 0.245 90 D C -0.801 175.566 176.300 0.112 0.000 1.099 90 D CA -0.427 53.631 54.000 0.097 0.000 0.849 90 D CB 2.407 43.242 40.800 0.059 0.000 1.448 90 D HN 0.381 nan 8.370 nan 0.000 0.489 91 L N 3.502 124.785 121.223 0.100 0.000 2.315 91 L HA 0.315 4.655 4.340 -0.000 0.000 0.283 91 L C 0.868 177.786 176.870 0.080 0.000 1.089 91 L CA 0.202 55.098 54.840 0.094 0.000 0.833 91 L CB 0.099 42.207 42.059 0.082 0.000 1.170 91 L HN 0.506 nan 8.230 nan 0.000 0.442 92 I N 1.906 122.499 120.570 0.038 0.000 3.854 92 I HA 0.297 4.467 4.170 -0.000 0.000 0.312 92 I C 0.188 176.292 176.117 -0.023 0.000 1.273 92 I CA -0.101 61.207 61.300 0.013 0.000 1.298 92 I CB -0.238 37.761 38.000 -0.001 0.000 1.071 92 I HN 0.704 nan 8.210 nan 0.000 0.428 93 N N 0.833 119.517 118.700 -0.028 0.000 2.961 93 N HA 0.333 5.073 4.740 -0.000 0.000 0.245 93 N C -1.734 173.813 175.510 0.061 0.000 1.404 93 N CA -0.597 52.395 53.050 -0.096 0.000 0.880 93 N CB 1.823 40.225 38.487 -0.140 0.000 1.461 93 N HN 0.174 nan 8.380 nan 0.000 0.510 94 Y N -1.473 118.872 120.300 0.075 0.000 2.558 94 Y HA 0.674 5.224 4.550 -0.000 0.000 0.333 94 Y C -2.144 173.938 175.900 0.304 0.000 1.125 94 Y CA -1.130 57.100 58.100 0.217 0.000 1.039 94 Y CB 1.293 39.883 38.460 0.217 0.000 1.331 94 Y HN 0.510 nan 8.280 nan 0.000 0.456 95 L N 4.245 125.778 121.223 0.518 0.000 2.408 95 L HA 0.647 4.987 4.340 -0.000 0.000 0.268 95 L C -2.689 174.370 176.870 0.316 0.000 0.986 95 L CA -2.231 52.809 54.840 0.335 0.000 0.820 95 L CB 3.103 45.219 42.059 0.095 0.000 1.303 95 L HN 0.435 nan 8.230 nan 0.000 0.411 96 P HA 0.102 nan 4.420 nan 0.000 0.280 96 P C -0.422 177.242 177.300 0.607 0.000 1.244 96 P CA -0.418 62.877 63.100 0.325 0.000 0.784 96 P CB 1.929 33.744 31.700 0.192 0.000 0.913 97 K N 3.021 123.621 120.400 0.333 0.000 2.116 97 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 97 K C 0.251 177.032 176.600 0.302 0.000 1.052 97 K CA 0.876 57.330 56.287 0.277 0.000 0.952 97 K CB 0.150 32.603 32.500 -0.078 0.000 0.729 97 K HN 0.455 nan 8.250 nan 0.000 0.446 98 N N 0.267 119.098 118.700 0.217 0.000 2.471 98 N HA 0.116 4.856 4.740 -0.000 0.000 0.288 98 N C -1.439 174.185 175.510 0.191 0.000 1.220 98 N CA -0.742 52.414 53.050 0.176 0.000 0.893 98 N CB 1.493 40.042 38.487 0.105 0.000 1.256 98 N HN -0.071 nan 8.380 nan 0.000 0.534 99 K N 1.042 121.535 120.400 0.156 0.000 2.448 99 K HA 0.258 4.578 4.320 -0.000 0.000 0.278 99 K C -1.001 175.666 176.600 0.113 0.000 1.009 99 K CA 0.312 56.687 56.287 0.147 0.000 0.995 99 K CB 0.202 32.771 32.500 0.114 0.000 0.917 99 K HN 0.527 nan 8.250 nan 0.000 0.481 100 I N 3.406 124.044 120.570 0.113 0.000 2.722 100 I HA 0.160 4.330 4.170 -0.000 0.000 0.292 100 I C -1.067 175.084 176.117 0.056 0.000 1.267 100 I CA -0.502 60.837 61.300 0.065 0.000 1.036 100 I CB 1.802 39.826 38.000 0.039 0.000 1.281 100 I HN 0.872 nan 8.210 nan 0.000 0.423 101 D N 3.416 123.831 120.400 0.025 0.000 2.469 101 D HA 0.135 4.775 4.640 -0.000 0.000 0.215 101 D C 0.040 176.335 176.300 -0.008 0.000 1.154 101 D CA -0.090 53.920 54.000 0.016 0.000 0.832 101 D CB 0.341 41.145 40.800 0.007 0.000 1.008 101 D HN 0.264 nan 8.370 nan 0.000 0.506 102 S N 0.223 115.906 115.700 -0.029 0.000 2.558 102 S HA 0.027 4.497 4.470 -0.000 0.000 0.287 102 S C 1.719 176.286 174.600 -0.054 0.000 1.321 102 S CA -0.503 57.667 58.200 -0.050 0.000 1.048 102 S CB 1.774 64.926 63.200 -0.079 0.000 0.844 102 S HN 0.071 nan 8.310 nan 0.000 0.512 103 V N 1.903 121.791 119.914 -0.044 0.000 2.407 103 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 103 V C 1.262 177.320 176.094 -0.060 0.000 1.055 103 V CA 1.487 63.769 62.300 -0.030 0.000 1.049 103 V CB -0.535 31.277 31.823 -0.018 0.000 0.662 103 V HN 0.848 nan 8.190 nan 0.000 0.455 104 N N -0.196 118.441 118.700 -0.104 0.000 2.314 104 N HA 0.321 5.061 4.740 -0.000 0.000 0.304 104 N C -1.512 173.836 175.510 -0.270 0.000 1.073 104 N CA -0.269 52.678 53.050 -0.171 0.000 0.822 104 N CB 2.512 40.924 38.487 -0.125 0.000 1.280 104 N HN 0.012 nan 8.380 nan 0.000 0.489 105 V N 1.828 121.452 119.914 -0.482 0.000 2.325 105 V HA 0.508 4.628 4.120 -0.000 0.000 0.280 105 V C 0.127 175.938 176.094 -0.472 0.000 1.016 105 V CA -0.522 61.432 62.300 -0.576 0.000 0.818 105 V CB 0.477 31.640 31.823 -1.099 0.000 1.019 105 V HN 0.863 nan 8.190 nan 0.000 0.434 106 S N 4.603 120.136 115.700 -0.278 0.000 2.596 106 S HA 0.847 5.317 4.470 -0.000 0.000 0.318 106 S C -0.440 174.070 174.600 -0.150 0.000 1.097 106 S CA -0.612 57.468 58.200 -0.200 0.000 1.080 106 S CB 1.155 64.269 63.200 -0.144 0.000 0.991 106 S HN 0.651 nan 8.310 nan 0.000 0.471 107 Q N 0.673 120.389 119.800 -0.140 0.000 2.456 107 Q HA 0.719 5.058 4.340 -0.000 0.000 0.284 107 Q C -1.220 174.727 176.000 -0.088 0.000 1.061 107 Q CA -0.942 54.802 55.803 -0.098 0.000 0.799 107 Q CB 2.494 31.177 28.738 -0.090 0.000 1.445 107 Q HN 0.611 nan 8.270 nan 0.000 0.411 108 T N 1.169 115.681 114.554 -0.071 0.000 2.887 108 T HA 0.598 4.947 4.350 -0.000 0.000 0.288 108 T C -1.538 173.090 174.700 -0.120 0.000 1.021 108 T CA -0.573 61.473 62.100 -0.089 0.000 1.000 108 T CB 1.202 70.032 68.868 -0.064 0.000 1.034 108 T HN 0.334 nan 8.240 nan 0.000 0.467 109 L N 2.340 123.469 121.223 -0.156 0.000 2.333 109 L HA 0.825 5.165 4.340 -0.000 0.000 0.280 109 L C 0.003 176.667 176.870 -0.344 0.000 1.004 109 L CA -0.016 54.725 54.840 -0.165 0.000 0.820 109 L CB 1.137 43.167 42.059 -0.048 0.000 1.247 109 L HN 0.778 nan 8.230 nan 0.000 0.416 110 G N 3.037 111.451 108.800 -0.645 0.000 2.420 110 G HA2 0.495 4.455 3.960 -0.000 0.000 0.331 110 G HA3 0.495 4.455 3.960 -0.000 0.000 0.331 110 G C -2.232 172.408 174.900 -0.433 0.000 1.168 110 G CA -0.370 43.983 45.100 -1.245 0.000 0.936 110 G HN 0.559 nan 8.290 nan 0.000 0.479 111 Y N 1.370 121.506 120.300 -0.273 0.000 2.442 111 Y HA 0.550 5.100 4.550 -0.000 0.000 0.344 111 Y C -0.806 175.079 175.900 -0.025 0.000 0.976 111 Y CA -1.359 56.620 58.100 -0.202 0.000 1.040 111 Y CB 2.026 40.373 38.460 -0.190 0.000 1.228 111 Y HN 0.432 nan 8.280 nan 0.000 0.451 112 N N 4.857 123.005 118.700 -0.919 0.000 2.314 112 N HA 0.486 5.226 4.740 -0.000 0.000 0.294 112 N C -0.093 174.842 175.510 -0.960 0.000 1.029 112 N CA -0.166 52.516 53.050 -0.613 0.000 0.845 112 N CB 1.932 40.252 38.487 -0.278 0.000 1.321 112 N HN 0.889 nan 8.380 nan 0.000 0.481 113 I N 0.168 120.433 120.570 -0.508 0.000 3.017 113 I HA 0.250 4.420 4.170 -0.000 0.000 0.310 113 I C 1.537 177.478 176.117 -0.293 0.000 1.220 113 I CA 1.152 62.275 61.300 -0.295 0.000 1.450 113 I CB -1.118 36.830 38.000 -0.087 0.000 1.317 113 I HN 0.830 nan 8.210 nan 0.000 0.570 114 G N 2.474 111.171 108.800 -0.170 0.000 2.184 114 G HA2 0.368 4.328 3.960 -0.000 0.000 0.206 114 G HA3 0.368 4.328 3.960 -0.000 0.000 0.206 114 G C 1.704 176.490 174.900 -0.190 0.000 0.995 114 G CA 0.865 45.897 45.100 -0.113 0.000 0.651 114 G HN 3.283 nan 8.290 nan 0.000 0.511 115 G N -0.765 107.780 108.800 -0.426 0.000 2.204 115 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 115 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 115 G C -0.306 174.171 174.900 -0.704 0.000 1.062 115 G CA 0.410 44.926 45.100 -0.974 0.000 0.798 115 G HN 0.978 nan 8.290 nan 0.000 0.496 116 N N -0.293 117.990 118.700 -0.694 0.000 2.407 116 N HA 0.621 5.361 4.740 -0.000 0.000 0.277 116 N C -0.617 174.631 175.510 -0.436 0.000 0.995 116 N CA -0.227 52.585 53.050 -0.396 0.000 0.903 116 N CB 0.981 39.318 38.487 -0.249 0.000 1.218 116 N HN 0.083 nan 8.380 nan 0.000 0.487 117 F N 0.885 120.845 119.950 0.017 0.000 2.432 117 F HA 0.371 4.898 4.527 -0.000 0.000 0.329 117 F C 1.011 176.811 175.800 -0.000 0.000 1.076 117 F CA -0.829 57.210 58.000 0.065 0.000 1.018 117 F CB 1.111 40.164 39.000 0.088 0.000 1.201 117 F HN 0.250 nan 8.300 nan 0.000 0.489 118 N N 1.546 120.318 118.700 0.120 0.000 2.617 118 N HA 0.348 5.088 4.740 -0.000 0.000 0.263 118 N C -0.485 175.021 175.510 -0.005 0.000 1.074 118 N CA 0.023 53.110 53.050 0.062 0.000 0.841 118 N CB 1.065 39.629 38.487 0.128 0.000 1.221 118 N HN 0.850 nan 8.380 nan 0.000 0.529 130 N N 0.254 119.090 118.700 0.225 0.000 2.354 130 N HA -0.067 4.673 4.740 -0.000 0.000 0.179 130 N C -0.842 174.858 175.510 0.318 0.000 1.021 130 N CA 0.822 53.990 53.050 0.196 0.000 0.887 130 N CB 0.503 39.075 38.487 0.141 0.000 0.974 130 N HN 0.419 nan 8.380 nan 0.000 0.437 131 Y N 0.368 120.784 120.300 0.193 0.000 2.552 131 Y HA 0.327 4.877 4.550 -0.000 0.000 0.337 131 Y C -1.553 174.414 175.900 0.112 0.000 1.094 131 Y CA -1.250 56.941 58.100 0.152 0.000 1.028 131 Y CB 1.669 40.225 38.460 0.161 0.000 1.321 131 Y HN -0.102 nan 8.280 nan 0.000 0.456 132 S N 4.906 120.295 115.700 -0.519 0.000 2.535 132 S HA 0.710 5.180 4.470 -0.000 0.000 0.272 132 S C -1.972 172.348 174.600 -0.467 0.000 1.149 132 S CA -1.151 56.826 58.200 -0.372 0.000 0.888 132 S CB 2.499 65.586 63.200 -0.188 0.000 1.110 132 S HN 0.568 nan 8.310 nan 0.000 0.463 133 K N 0.858 121.093 120.400 -0.275 0.000 2.400 133 K HA 0.824 5.144 4.320 -0.000 0.000 0.246 133 K C -0.780 175.737 176.600 -0.138 0.000 0.995 133 K CA -0.608 55.562 56.287 -0.196 0.000 0.840 133 K CB 2.278 34.714 32.500 -0.107 0.000 1.293 133 K HN 0.994 nan 8.250 nan 0.000 0.445 134 T N -1.723 112.762 114.554 -0.115 0.000 2.864 134 T HA 0.703 5.053 4.350 -0.000 0.000 0.299 134 T C -0.307 174.331 174.700 -0.104 0.000 1.166 134 T CA -0.935 61.103 62.100 -0.104 0.000 1.007 134 T CB 1.100 69.910 68.868 -0.096 0.000 1.219 134 T HN 0.581 nan 8.240 nan 0.000 0.506 135 I N -1.448 119.050 120.570 -0.120 0.000 2.689 135 I HA 0.881 5.051 4.170 -0.000 0.000 0.299 135 I C -0.803 175.218 176.117 -0.161 0.000 1.059 135 I CA -0.842 60.373 61.300 -0.142 0.000 1.055 135 I CB 2.339 40.231 38.000 -0.181 0.000 1.243 135 I HN 0.739 nan 8.210 nan 0.000 0.425 136 S N 4.582 120.195 115.700 -0.146 0.000 2.649 136 S HA 0.718 5.188 4.470 -0.000 0.000 0.274 136 S C -1.490 173.048 174.600 -0.103 0.000 1.176 136 S CA -0.457 57.643 58.200 -0.166 0.000 0.988 136 S CB 0.941 64.068 63.200 -0.122 0.000 1.071 136 S HN 0.845 nan 8.310 nan 0.000 0.478 137 Y N 1.666 121.831 120.300 -0.224 0.000 2.592 137 Y HA 0.734 5.283 4.550 -0.000 0.000 0.334 137 Y C -1.283 174.547 175.900 -0.118 0.000 1.136 137 Y CA -1.170 56.797 58.100 -0.221 0.000 1.042 137 Y CB 0.428 38.668 38.460 -0.367 0.000 1.325 137 Y HN 0.455 nan 8.280 nan 0.000 0.457 138 N N 1.687 120.482 118.700 0.158 0.000 2.456 138 N HA 0.450 5.190 4.740 -0.000 0.000 0.296 138 N C -1.077 174.610 175.510 0.294 0.000 1.102 138 N CA -0.747 52.372 53.050 0.116 0.000 0.924 138 N CB 1.446 39.968 38.487 0.059 0.000 1.186 138 N HN 0.745 nan 8.380 nan 0.000 0.492 139 Q N -0.459 119.453 119.800 0.186 0.000 2.275 139 Q HA 0.146 4.486 4.340 -0.000 0.000 0.314 139 Q C -0.802 175.267 176.000 0.115 0.000 0.851 139 Q CA -0.520 55.387 55.803 0.174 0.000 1.083 139 Q CB 0.207 29.107 28.738 0.270 0.000 1.341 139 Q HN 0.506 nan 8.270 nan 0.000 0.402 140 Q N 1.774 121.620 119.800 0.076 0.000 2.308 140 Q HA -0.144 4.196 4.340 -0.000 0.000 0.313 140 Q C -0.352 175.698 176.000 0.083 0.000 1.075 140 Q CA 1.838 57.675 55.803 0.056 0.000 0.995 140 Q CB 0.061 28.829 28.738 0.050 0.000 1.107 140 Q HN 0.754 nan 8.270 nan 0.000 0.380 141 N N 1.045 119.711 118.700 -0.056 0.000 2.955 141 N HA -0.265 4.475 4.740 -0.000 0.000 0.230 141 N C -1.205 174.088 175.510 -0.361 0.000 0.891 141 N CA 1.044 53.885 53.050 -0.348 0.000 1.002 141 N CB -0.725 37.392 38.487 -0.616 0.000 1.063 141 N HN 0.475 nan 8.380 nan 0.000 0.601 142 Y N 0.341 120.513 120.300 -0.213 0.000 2.602 142 Y HA 0.752 5.302 4.550 -0.000 0.000 0.330 142 Y C 0.116 175.970 175.900 -0.078 0.000 1.114 142 Y CA -0.721 57.294 58.100 -0.142 0.000 1.182 142 Y CB 1.095 39.498 38.460 -0.095 0.000 1.305 142 Y HN -0.012 nan 8.280 nan 0.000 0.502 143 I N 0.359 120.985 120.570 0.093 0.000 2.619 143 I HA 0.428 4.598 4.170 -0.000 0.000 0.292 143 I C -1.171 175.034 176.117 0.146 0.000 1.100 143 I CA -0.256 61.099 61.300 0.091 0.000 1.043 143 I CB 1.415 39.439 38.000 0.041 0.000 1.239 143 I HN 0.495 nan 8.210 nan 0.000 0.420 144 S N 6.007 121.823 115.700 0.194 0.000 2.508 144 S HA 0.542 5.012 4.470 -0.000 0.000 0.284 144 S C -0.831 173.942 174.600 0.288 0.000 1.192 144 S CA -0.476 57.891 58.200 0.278 0.000 1.070 144 S CB 1.284 64.719 63.200 0.391 0.000 1.004 144 S HN 0.632 nan 8.310 nan 0.000 0.493 145 E N 1.714 122.117 120.200 0.338 0.000 2.381 145 E HA 0.254 4.604 4.350 -0.000 0.000 0.286 145 E C -1.627 175.151 176.600 0.297 0.000 0.960 145 E CA -0.508 56.075 56.400 0.304 0.000 0.793 145 E CB 1.295 31.110 29.700 0.192 0.000 1.225 145 E HN 0.372 nan 8.360 nan 0.000 0.420 146 V N 3.470 123.515 119.914 0.219 0.000 2.485 146 V HA 0.133 4.253 4.120 -0.000 0.000 0.287 146 V C 1.303 177.379 176.094 -0.030 0.000 1.022 146 V CA 1.595 63.852 62.300 -0.070 0.000 1.067 146 V CB 0.608 32.305 31.823 -0.211 0.000 0.967 146 V HN 0.912 nan 8.190 nan 0.000 0.479 147 E N 3.677 123.855 120.200 -0.037 0.000 2.318 147 E HA 0.067 4.417 4.350 -0.000 0.000 0.193 147 E C 0.700 177.327 176.600 0.045 0.000 0.998 147 E CA 0.949 57.363 56.400 0.023 0.000 0.859 147 E CB 0.182 29.909 29.700 0.044 0.000 0.812 147 E HN 0.964 nan 8.360 nan 0.000 0.492 148 H N -1.351 117.613 119.070 -0.175 0.000 3.079 148 H HA 0.501 5.057 4.556 -0.000 0.000 0.356 148 H C -1.618 173.541 175.328 -0.281 0.000 1.221 148 H CA -0.220 55.724 56.048 -0.174 0.000 1.185 148 H CB 1.610 31.294 29.762 -0.130 0.000 1.882 148 H HN 0.225 nan 8.280 nan 0.000 0.543 149 Q N 2.621 121.870 119.800 -0.919 0.000 2.503 149 Q HA 0.453 4.793 4.340 -0.000 0.000 0.268 149 Q C -1.798 173.867 176.000 -0.559 0.000 0.982 149 Q CA -0.888 54.482 55.803 -0.720 0.000 0.907 149 Q CB 1.658 30.032 28.738 -0.607 0.000 1.467 149 Q HN 0.839 nan 8.270 nan 0.000 0.394 150 N N -0.540 117.943 118.700 -0.360 0.000 3.439 150 N HA 0.362 5.102 4.740 -0.000 0.000 0.313 150 N C -0.117 175.349 175.510 -0.074 0.000 1.598 150 N CA -0.320 52.627 53.050 -0.172 0.000 0.830 150 N CB -0.013 38.397 38.487 -0.129 0.000 1.849 150 N HN 0.663 nan 8.380 nan 0.000 0.598 151 S N -1.605 114.083 115.700 -0.019 0.000 2.507 151 S HA 0.011 4.481 4.470 -0.000 0.000 0.235 151 S C 0.662 175.286 174.600 0.040 0.000 0.988 151 S CA 0.610 58.821 58.200 0.019 0.000 0.944 151 S CB -0.323 62.893 63.200 0.026 0.000 0.762 151 S HN 0.481 nan 8.310 nan 0.000 0.526 152 K N 1.081 121.498 120.400 0.030 0.000 2.402 152 K HA 0.300 4.620 4.320 -0.000 0.000 0.204 152 K C 0.177 176.812 176.600 0.059 0.000 1.056 152 K CA 0.378 56.704 56.287 0.065 0.000 1.069 152 K CB 1.007 33.545 32.500 0.063 0.000 0.888 152 K HN 0.588 nan 8.250 nan 0.000 0.546 153 S N -1.233 114.460 115.700 -0.011 0.000 2.578 153 S HA 0.503 4.973 4.470 -0.000 0.000 0.272 153 S C -1.358 173.109 174.600 -0.221 0.000 1.145 153 S CA -0.872 57.300 58.200 -0.047 0.000 0.835 153 S CB 2.122 65.341 63.200 0.032 0.000 1.104 153 S HN -0.130 nan 8.310 nan 0.000 0.458 154 V N 0.903 120.638 119.914 -0.299 0.000 2.808 154 V HA 0.764 4.884 4.120 -0.000 0.000 0.308 154 V C -1.726 174.035 176.094 -0.555 0.000 1.099 154 V CA -0.132 61.782 62.300 -0.642 0.000 0.920 154 V CB 1.817 33.006 31.823 -1.056 0.000 1.014 154 V HN 1.130 nan 8.190 nan 0.000 0.425 155 Q N 6.234 125.693 119.800 -0.568 0.000 2.292 155 Q HA 0.419 4.758 4.340 -0.000 0.000 0.270 155 Q C -1.839 173.969 176.000 -0.320 0.000 1.024 155 Q CA -0.632 54.988 55.803 -0.304 0.000 0.768 155 Q CB 1.795 30.481 28.738 -0.087 0.000 1.250 155 Q HN 0.809 nan 8.270 nan 0.000 0.447 156 W N 1.815 123.033 121.300 -0.136 0.000 2.578 156 W HA 0.672 5.331 4.660 -0.000 0.000 0.346 156 W C 0.046 176.521 176.519 -0.072 0.000 1.075 156 W CA -0.885 56.406 57.345 -0.091 0.000 1.233 156 W CB 2.104 31.468 29.460 -0.160 0.000 1.358 156 W HN 0.810 nan 8.180 nan 0.000 0.574 157 G N 2.056 111.008 108.800 0.254 0.000 2.609 157 G HA2 0.635 4.595 3.960 -0.000 0.000 0.308 157 G HA3 0.635 4.595 3.960 -0.000 0.000 0.308 157 G C -1.758 173.237 174.900 0.159 0.000 1.369 157 G CA -0.612 44.582 45.100 0.157 0.000 0.958 157 G HN 0.233 nan 8.290 nan 0.000 0.499 158 I N 2.291 122.911 120.570 0.082 0.000 2.464 158 I HA 0.309 4.479 4.170 -0.000 0.000 0.277 158 I C 0.241 176.448 176.117 0.149 0.000 1.040 158 I CA -0.613 60.715 61.300 0.047 0.000 1.153 158 I CB 1.398 39.224 38.000 -0.290 0.000 1.274 158 I HN 0.543 nan 8.210 nan 0.000 0.469 159 K N 3.946 124.414 120.400 0.113 0.000 2.281 159 K HA 0.940 5.259 4.320 -0.000 0.000 0.242 159 K C -0.276 176.024 176.600 -0.500 0.000 0.971 159 K CA -1.059 55.154 56.287 -0.124 0.000 0.834 159 K CB 1.619 33.970 32.500 -0.249 0.000 1.181 159 K HN 0.337 nan 8.250 nan 0.000 0.435 160 A N 1.687 123.843 122.820 -1.106 0.000 2.553 160 A HA -0.053 4.267 4.320 -0.000 0.000 0.258 160 A C 0.257 177.516 177.584 -0.543 0.000 1.069 160 A CA 0.125 51.501 52.037 -1.101 0.000 0.767 160 A CB -0.686 18.040 19.000 -0.457 0.000 0.997 160 A HN 0.930 nan 8.150 nan 0.000 0.512 161 N N 1.282 119.689 118.700 -0.489 0.000 2.638 161 N HA 0.110 4.849 4.740 -0.000 0.000 0.220 161 N C 0.092 175.513 175.510 -0.149 0.000 1.031 161 N CA 1.131 54.044 53.050 -0.230 0.000 1.062 161 N CB 0.664 39.041 38.487 -0.183 0.000 1.406 161 N HN 0.577 nan 8.380 nan 0.000 0.495 162 S N -0.922 114.573 115.700 -0.342 0.000 2.546 162 S HA 0.608 5.078 4.470 -0.000 0.000 0.272 162 S C -1.984 172.368 174.600 -0.412 0.000 1.140 162 S CA -0.641 57.453 58.200 -0.177 0.000 0.920 162 S CB 0.048 63.195 63.200 -0.088 0.000 1.083 162 S HN 0.127 nan 8.310 nan 0.000 0.476 163 F N 2.284 122.199 119.950 -0.057 0.000 2.532 163 F HA 0.734 5.261 4.527 -0.000 0.000 0.321 163 F C 0.761 176.555 175.800 -0.010 0.000 1.089 163 F CA -0.900 57.082 58.000 -0.030 0.000 0.926 163 F CB 1.491 40.442 39.000 -0.082 0.000 1.168 163 F HN 0.566 nan 8.300 nan 0.000 0.459 164 I N 1.429 122.103 120.570 0.175 0.000 2.312 164 I HA 0.749 4.919 4.170 -0.000 0.000 0.290 164 I C 0.054 176.254 176.117 0.139 0.000 1.008 164 I CA -0.226 61.145 61.300 0.118 0.000 1.226 164 I CB 0.507 38.555 38.000 0.080 0.000 1.371 164 I HN 0.695 nan 8.210 nan 0.000 0.468 169 K N -0.412 120.009 120.400 0.036 0.000 2.138 169 K HA 0.889 5.209 4.320 -0.000 0.000 0.263 169 K C -0.290 176.339 176.600 0.048 0.000 0.965 169 K CA -0.443 55.874 56.287 0.050 0.000 0.868 169 K CB 1.391 33.915 32.500 0.040 0.000 1.083 169 K HN 0.634 nan 8.250 nan 0.000 0.443 170 M N 1.840 121.486 119.600 0.077 0.000 2.457 170 M HA 0.359 4.839 4.480 -0.000 0.000 0.300 170 M C -0.013 176.368 176.300 0.135 0.000 1.141 170 M CA -1.040 54.292 55.300 0.054 0.000 0.901 170 M CB 2.670 35.244 32.600 -0.044 0.000 1.687 170 M HN 0.853 nan 8.290 nan 0.000 0.449 171 S N 0.623 116.382 115.700 0.099 0.000 2.652 171 S HA 0.460 4.930 4.470 -0.000 0.000 0.270 171 S C 1.105 175.799 174.600 0.156 0.000 1.243 171 S CA -0.252 58.038 58.200 0.150 0.000 0.999 171 S CB 1.289 64.570 63.200 0.135 0.000 0.973 171 S HN 0.931 nan 8.310 nan 0.000 0.544 172 G N -0.459 108.469 108.800 0.212 0.000 2.535 172 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.218 172 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.218 172 G C 1.005 175.995 174.900 0.150 0.000 1.122 172 G CA 0.402 45.619 45.100 0.195 0.000 0.769 172 G HN 0.885 nan 8.290 nan 0.000 0.549 173 H N -0.474 118.706 119.070 0.185 0.000 2.622 173 H HA 0.084 4.640 4.556 -0.000 0.000 0.269 173 H C 0.038 175.373 175.328 0.012 0.000 0.977 173 H CA -0.312 55.778 56.048 0.070 0.000 1.179 173 H CB 0.574 30.319 29.762 -0.028 0.000 1.458 173 H HN 0.254 nan 8.280 nan 0.000 0.531 174 D N 2.369 122.818 120.400 0.081 0.000 2.472 174 D HA -0.030 4.609 4.640 -0.000 0.000 0.248 174 D C -1.576 174.723 176.300 -0.002 0.000 1.174 174 D CA -1.399 52.607 54.000 0.010 0.000 0.883 174 D CB 1.731 42.498 40.800 -0.055 0.000 1.149 174 D HN 0.104 nan 8.370 nan 0.000 0.488 175 P HA -0.093 nan 4.420 nan 0.000 0.218 175 P C 0.647 177.963 177.300 0.026 0.000 1.148 175 P CA 0.852 63.978 63.100 0.044 0.000 0.822 175 P CB 0.289 32.012 31.700 0.038 0.000 0.784 176 N N -0.805 117.882 118.700 -0.021 0.000 2.322 176 N HA 0.031 4.771 4.740 -0.000 0.000 0.194 176 N C 0.357 175.795 175.510 -0.121 0.000 1.126 176 N CA -0.152 52.873 53.050 -0.043 0.000 0.845 176 N CB -0.147 38.319 38.487 -0.035 0.000 0.976 176 N HN 0.138 nan 8.380 nan 0.000 0.475 177 L N 1.065 122.149 121.223 -0.232 0.000 2.499 177 L HA -0.033 4.307 4.340 -0.000 0.000 0.273 177 L C 0.260 176.831 176.870 -0.498 0.000 1.195 177 L CA 0.749 55.233 54.840 -0.593 0.000 0.882 177 L CB -0.547 40.931 42.059 -0.968 0.000 1.133 177 L HN 0.135 nan 8.230 nan 0.000 0.483 178 F N 1.675 121.474 119.950 -0.251 0.000 2.705 178 F HA -0.254 4.272 4.527 -0.000 0.000 0.413 178 F C 0.831 176.618 175.800 -0.021 0.000 0.588 178 F CA 0.705 58.612 58.000 -0.156 0.000 1.187 178 F CB -2.537 36.310 39.000 -0.255 0.000 1.737 178 F HN 0.256 nan 8.300 nan 0.000 0.285 179 V N 1.103 121.049 119.914 0.054 0.000 2.644 179 V HA 0.328 4.448 4.120 -0.000 0.000 0.305 179 V C 1.454 177.319 176.094 -0.381 0.000 1.053 179 V CA 0.658 62.854 62.300 -0.173 0.000 1.186 179 V CB 0.354 32.075 31.823 -0.170 0.000 0.895 179 V HN 0.470 nan 8.190 nan 0.000 0.490 180 G N 3.327 111.794 108.800 -0.555 0.000 2.508 180 G HA2 0.281 4.240 3.960 -0.000 0.000 0.278 180 G HA3 0.281 4.240 3.960 -0.000 0.000 0.278 180 G C -0.241 174.234 174.900 -0.708 0.000 1.389 180 G CA -0.189 44.471 45.100 -0.733 0.000 1.050 180 G HN 0.754 nan 8.290 nan 0.000 0.522 181 Y N -1.518 118.727 120.300 -0.091 0.000 2.675 181 Y HA 0.394 4.944 4.550 -0.000 0.000 0.248 181 Y C 0.587 176.444 175.900 -0.071 0.000 1.161 181 Y CA -0.331 57.725 58.100 -0.074 0.000 1.203 181 Y CB 0.727 39.172 38.460 -0.025 0.000 1.262 181 Y HN 0.080 nan 8.280 nan 0.000 0.544 182 K N 2.494 122.896 120.400 0.003 0.000 2.679 182 K HA 0.225 4.545 4.320 -0.000 0.000 0.188 182 K C -2.308 174.240 176.600 -0.087 0.000 1.055 182 K CA -1.531 54.775 56.287 0.031 0.000 1.006 182 K CB 1.068 33.637 32.500 0.116 0.000 1.317 182 K HN -0.078 nan 8.250 nan 0.000 0.584 183 P HA -0.181 nan 4.420 nan 0.000 0.223 183 P C 0.352 177.449 177.300 -0.339 0.000 1.144 183 P CA 1.259 64.033 63.100 -0.544 0.000 0.783 183 P CB 0.162 31.473 31.700 -0.647 0.000 0.771 184 Y N -0.623 119.734 120.300 0.095 0.000 2.478 184 Y HA 0.208 4.758 4.550 -0.000 0.000 0.261 184 Y C 1.794 177.793 175.900 0.164 0.000 1.127 184 Y CA -0.248 57.930 58.100 0.129 0.000 1.288 184 Y CB -0.524 37.982 38.460 0.076 0.000 1.084 184 Y HN -0.106 nan 8.280 nan 0.000 0.530 185 S N 0.520 116.405 115.700 0.309 0.000 2.568 185 S HA -0.047 4.423 4.470 -0.000 0.000 0.282 185 S C 0.951 175.657 174.600 0.177 0.000 1.338 185 S CA -0.137 58.199 58.200 0.225 0.000 1.045 185 S CB 0.823 64.143 63.200 0.200 0.000 0.873 185 S HN 0.488 nan 8.310 nan 0.000 0.516 186 Q N 1.578 121.433 119.800 0.093 0.000 2.356 186 Q HA 0.187 4.526 4.340 -0.000 0.000 0.205 186 Q C -0.140 175.845 176.000 -0.024 0.000 0.901 186 Q CA -0.134 55.685 55.803 0.027 0.000 0.938 186 Q CB 0.125 28.891 28.738 0.047 0.000 1.081 186 Q HN 0.615 nan 8.270 nan 0.000 0.517 187 N N 1.436 120.139 118.700 0.004 0.000 2.411 187 N HA 0.075 4.815 4.740 -0.000 0.000 0.259 187 N C -2.121 173.372 175.510 -0.029 0.000 1.103 187 N CA -2.024 51.027 53.050 0.002 0.000 0.954 187 N CB 1.251 39.755 38.487 0.028 0.000 1.085 187 N HN -0.193 nan 8.380 nan 0.000 0.485 188 P HA -0.163 nan 4.420 nan 0.000 0.216 188 P C 1.129 178.531 177.300 0.171 0.000 1.153 188 P CA 1.169 64.280 63.100 0.018 0.000 0.858 188 P CB 0.270 32.028 31.700 0.097 0.000 0.789 189 R N 0.244 120.770 120.500 0.043 0.000 2.127 189 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 189 R C 1.460 177.747 176.300 -0.021 0.000 1.134 189 R CA 1.657 57.643 56.100 -0.189 0.000 0.975 189 R CB -1.395 28.741 30.300 -0.274 0.000 0.865 189 R HN 0.123 nan 8.270 nan 0.000 0.447 190 D N -1.116 119.328 120.400 0.073 0.000 2.348 190 D HA -0.125 4.515 4.640 -0.000 0.000 0.216 190 D C 0.651 177.049 176.300 0.163 0.000 0.970 190 D CA 0.711 54.779 54.000 0.113 0.000 0.889 190 D CB -0.059 40.821 40.800 0.133 0.000 0.912 190 D HN 0.268 nan 8.370 nan 0.000 0.524 191 Y N -0.542 119.706 120.300 -0.086 0.000 2.578 191 Y HA 0.121 4.671 4.550 -0.000 0.000 0.297 191 Y C 0.090 175.443 175.900 -0.913 0.000 1.176 191 Y CA -0.059 57.786 58.100 -0.425 0.000 1.315 191 Y CB -0.344 37.852 38.460 -0.438 0.000 1.031 191 Y HN -0.213 nan 8.280 nan 0.000 0.524 192 F N -2.251 117.716 119.950 0.029 0.000 2.629 192 F HA 0.444 4.971 4.527 -0.000 0.000 0.316 192 F C -0.132 175.582 175.800 -0.143 0.000 1.081 192 F CA -2.328 55.648 58.000 -0.040 0.000 0.954 192 F CB 0.696 39.767 39.000 0.119 0.000 1.337 192 F HN -0.393 nan 8.300 nan 0.000 0.474 193 V N 0.920 120.837 119.914 0.004 0.000 2.872 193 V HA 0.288 4.407 4.120 -0.000 0.000 0.307 193 V C -2.271 173.863 176.094 0.066 0.000 1.072 193 V CA -1.248 61.038 62.300 -0.025 0.000 1.148 193 V CB -0.180 31.678 31.823 0.059 0.000 0.954 193 V HN 0.566 nan 8.190 nan 0.000 0.490 194 P HA 0.159 nan 4.420 nan 0.000 0.272 194 P C 0.079 177.424 177.300 0.075 0.000 1.240 194 P CA -0.080 63.061 63.100 0.068 0.000 0.791 194 P CB 0.695 32.451 31.700 0.093 0.000 0.978 195 D N 0.969 121.392 120.400 0.040 0.000 2.158 195 D HA -0.189 4.450 4.640 -0.000 0.000 0.197 195 D C 1.448 177.801 176.300 0.088 0.000 0.995 195 D CA 1.734 55.764 54.000 0.050 0.000 0.846 195 D CB -0.834 39.921 40.800 -0.075 0.000 0.941 195 D HN 0.563 nan 8.370 nan 0.000 0.456 196 N N 0.555 119.291 118.700 0.060 0.000 2.519 196 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 196 N C 0.932 176.522 175.510 0.134 0.000 1.062 196 N CA 0.764 53.863 53.050 0.081 0.000 0.910 196 N CB -0.307 38.214 38.487 0.056 0.000 0.958 196 N HN 0.231 nan 8.380 nan 0.000 0.445 197 E N -0.587 119.708 120.200 0.159 0.000 2.501 197 E HA 0.251 4.601 4.350 -0.000 0.000 0.201 197 E C -0.345 176.392 176.600 0.228 0.000 1.016 197 E CA -0.188 56.326 56.400 0.190 0.000 0.920 197 E CB 0.427 30.251 29.700 0.207 0.000 1.023 197 E HN 0.352 nan 8.360 nan 0.000 0.474 198 L N 2.104 123.470 121.223 0.238 0.000 2.330 198 L HA 0.454 4.794 4.340 -0.000 0.000 0.271 198 L C -2.251 174.769 176.870 0.250 0.000 1.013 198 L CA -2.355 52.624 54.840 0.233 0.000 0.816 198 L CB 1.329 43.468 42.059 0.133 0.000 1.287 198 L HN -0.159 nan 8.230 nan 0.000 0.435 199 P HA 0.216 nan 4.420 nan 0.000 0.277 199 P C -2.464 174.693 177.300 -0.238 0.000 1.240 199 P CA -1.739 61.423 63.100 0.104 0.000 0.798 199 P CB 0.826 32.674 31.700 0.247 0.000 0.979 200 P HA -0.142 nan 4.420 nan 0.000 0.217 200 P C 1.539 178.642 177.300 -0.330 0.000 1.148 200 P CA 1.120 63.886 63.100 -0.556 0.000 0.828 200 P CB -0.129 31.510 31.700 -0.103 0.000 0.783 201 L N -1.874 119.235 121.223 -0.189 0.000 2.450 201 L HA -0.101 4.239 4.340 -0.000 0.000 0.224 201 L C 2.014 178.898 176.870 0.023 0.000 1.149 201 L CA 1.484 56.216 54.840 -0.181 0.000 0.816 201 L CB -0.755 40.915 42.059 -0.648 0.000 0.932 201 L HN -0.099 nan 8.230 nan 0.000 0.449 202 V N -1.788 118.122 119.914 -0.008 0.000 2.690 202 V HA -0.105 4.015 4.120 -0.000 0.000 0.240 202 V C 2.151 178.275 176.094 0.050 0.000 1.078 202 V CA 1.032 63.368 62.300 0.059 0.000 1.102 202 V CB -0.404 31.389 31.823 -0.050 0.000 0.800 202 V HN 0.583 nan 8.190 nan 0.000 0.479 203 H N -0.760 118.367 119.070 0.094 0.000 2.535 203 H HA 0.185 4.740 4.556 -0.000 0.000 0.273 203 H C 1.692 177.104 175.328 0.141 0.000 0.983 203 H CA 1.293 57.405 56.048 0.106 0.000 1.238 203 H CB -0.098 29.717 29.762 0.089 0.000 1.412 203 H HN 0.340 nan 8.280 nan 0.000 0.562 204 S N -1.709 114.171 115.700 0.300 0.000 3.429 204 S HA 0.610 5.080 4.470 -0.000 0.000 0.237 204 S C 0.897 175.710 174.600 0.356 0.000 1.037 204 S CA 0.028 58.456 58.200 0.379 0.000 0.806 204 S CB 1.075 64.529 63.200 0.423 0.000 0.882 204 S HN 0.845 nan 8.310 nan 0.000 0.556 205 G N 1.082 110.026 108.800 0.239 0.000 2.351 205 G HA2 0.354 4.314 3.960 -0.000 0.000 0.279 205 G HA3 0.354 4.314 3.960 -0.000 0.000 0.279 205 G C -2.336 172.521 174.900 -0.072 0.000 1.297 205 G CA -0.769 44.377 45.100 0.078 0.000 0.886 205 G HN 0.226 nan 8.290 nan 0.000 0.493 206 F N 1.718 121.280 119.950 -0.646 0.000 2.482 206 F HA 0.669 5.196 4.527 -0.000 0.000 0.331 206 F C -0.523 175.069 175.800 -0.346 0.000 1.115 206 F CA -1.876 55.687 58.000 -0.728 0.000 0.955 206 F CB 1.956 40.042 39.000 -1.524 0.000 1.136 206 F HN 0.248 nan 8.300 nan 0.000 0.452 207 N N 7.695 126.031 118.700 -0.606 0.000 2.936 207 N HA 0.216 4.956 4.740 -0.000 0.000 0.243 207 N C -2.812 172.135 175.510 -0.938 0.000 1.149 207 N CA -1.146 51.632 53.050 -0.453 0.000 0.914 207 N CB 0.969 39.373 38.487 -0.139 0.000 1.179 207 N HN 0.341 nan 8.380 nan 0.000 0.502 208 P HA 0.017 nan 4.420 nan 0.000 0.269 208 P C -0.286 176.713 177.300 -0.501 0.000 1.215 208 P CA 0.007 62.453 63.100 -1.090 0.000 0.780 208 P CB 1.069 32.314 31.700 -0.758 0.000 0.898 209 S N 1.932 117.318 115.700 -0.524 0.000 2.571 209 S HA 0.587 5.057 4.470 -0.000 0.000 0.238 209 S C -1.455 172.821 174.600 -0.541 0.000 1.153 209 S CA -0.511 57.509 58.200 -0.300 0.000 1.141 209 S CB -0.647 62.461 63.200 -0.153 0.000 1.133 209 S HN 0.238 nan 8.310 nan 0.000 0.464 210 F N 2.910 122.685 119.950 -0.291 0.000 2.593 210 F HA 0.698 5.225 4.527 -0.000 0.000 0.320 210 F C 0.089 175.782 175.800 -0.178 0.000 1.060 210 F CA -0.898 56.885 58.000 -0.361 0.000 0.940 210 F CB 1.615 40.165 39.000 -0.749 0.000 1.268 210 F HN 0.275 nan 8.300 nan 0.000 0.475 211 I N 1.334 121.968 120.570 0.107 0.000 2.730 211 I HA 0.770 4.940 4.170 -0.000 0.000 0.298 211 I C -1.162 175.110 176.117 0.257 0.000 1.089 211 I CA -0.869 60.498 61.300 0.112 0.000 1.041 211 I CB 2.221 40.243 38.000 0.037 0.000 1.235 211 I HN 0.682 nan 8.210 nan 0.000 0.423 212 A N 3.215 126.117 122.820 0.136 0.000 2.459 212 A HA 0.741 5.061 4.320 -0.000 0.000 0.296 212 A C -0.936 176.633 177.584 -0.024 0.000 1.039 212 A CA -0.421 51.701 52.037 0.141 0.000 0.698 212 A CB 1.697 20.789 19.000 0.153 0.000 1.261 212 A HN 0.552 nan 8.150 nan 0.000 0.405 213 T N 2.148 116.664 114.554 -0.062 0.000 2.779 213 T HA 0.625 4.975 4.350 -0.000 0.000 0.280 213 T C -0.155 174.472 174.700 -0.122 0.000 0.987 213 T CA -0.337 61.648 62.100 -0.191 0.000 0.966 213 T CB 1.117 69.702 68.868 -0.472 0.000 0.933 213 T HN 1.533 nan 8.240 nan 0.000 0.442 214 V N 1.083 120.967 119.914 -0.049 0.000 2.680 214 V HA 0.940 5.060 4.120 -0.000 0.000 0.309 214 V C -0.043 176.139 176.094 0.147 0.000 1.052 214 V CA -1.035 61.316 62.300 0.085 0.000 0.908 214 V CB 1.775 33.721 31.823 0.205 0.000 1.001 214 V HN 0.905 nan 8.190 nan 0.000 0.431 215 S N 2.879 118.652 115.700 0.123 0.000 2.608 215 S HA 0.638 5.108 4.470 -0.000 0.000 0.291 215 S C -0.575 174.017 174.600 -0.012 0.000 1.146 215 S CA -0.530 57.717 58.200 0.078 0.000 1.043 215 S CB 1.386 64.637 63.200 0.084 0.000 1.037 215 S HN 1.313 nan 8.310 nan 0.000 0.520 216 H N 1.133 119.984 119.070 -0.366 0.000 2.782 216 H HA 0.269 4.824 4.556 -0.000 0.000 0.347 216 H C -1.059 173.993 175.328 -0.460 0.000 1.038 216 H CA -0.451 55.255 56.048 -0.570 0.000 1.255 216 H CB 1.416 30.271 29.762 -1.512 0.000 1.623 216 H HN 0.690 nan 8.280 nan 0.000 0.525 217 E N 4.491 124.195 120.200 -0.828 0.000 2.491 217 E HA -0.012 4.338 4.350 -0.000 0.000 0.250 217 E C 0.044 176.247 176.600 -0.663 0.000 1.061 217 E CA 0.132 56.172 56.400 -0.599 0.000 0.942 217 E CB 0.369 29.818 29.700 -0.419 0.000 0.957 217 E HN 0.440 nan 8.360 nan 0.000 0.480 218 K N 0.786 120.966 120.400 -0.367 0.000 2.511 218 K HA 0.021 4.341 4.320 -0.000 0.000 0.280 218 K C 1.094 177.611 176.600 -0.140 0.000 1.008 218 K CA 0.910 57.079 56.287 -0.196 0.000 1.050 218 K CB 0.184 32.613 32.500 -0.119 0.000 0.889 218 K HN 0.801 nan 8.250 nan 0.000 0.484 219 G N 1.734 110.509 108.800 -0.043 0.000 2.168 219 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.257 219 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.257 219 G C 0.659 175.543 174.900 -0.027 0.000 0.997 219 G CA 0.819 45.912 45.100 -0.012 0.000 0.708 219 G HN 0.675 nan 8.290 nan 0.000 0.520 220 S N -0.964 114.690 115.700 -0.078 0.000 2.575 220 S HA 0.558 5.028 4.470 -0.000 0.000 0.215 220 S C 1.080 175.708 174.600 0.046 0.000 0.966 220 S CA 0.715 58.871 58.200 -0.074 0.000 0.911 220 S CB 1.011 64.085 63.200 -0.209 0.000 0.780 220 S HN 2.202 nan 8.310 nan 0.000 0.514 221 G N 0.453 109.345 108.800 0.154 0.000 2.226 221 G HA2 0.266 4.226 3.960 -0.000 0.000 0.257 221 G HA3 0.266 4.226 3.960 -0.000 0.000 0.257 221 G C -0.941 174.126 174.900 0.279 0.000 1.732 221 G CA -0.614 44.601 45.100 0.192 0.000 0.914 221 G HN -0.013 nan 8.290 nan 0.000 0.742 222 D N 0.236 120.750 120.400 0.189 0.000 2.347 222 D HA 0.108 4.748 4.640 -0.000 0.000 0.215 222 D C 1.630 178.044 176.300 0.189 0.000 0.976 222 D CA 1.760 55.876 54.000 0.193 0.000 0.884 222 D CB 0.443 41.287 40.800 0.074 0.000 0.915 222 D HN 0.758 nan 8.370 nan 0.000 0.526 223 T N -2.630 112.022 114.554 0.162 0.000 2.893 223 T HA 0.708 5.058 4.350 -0.000 0.000 0.291 223 T C -0.336 174.419 174.700 0.092 0.000 1.028 223 T CA -0.783 61.347 62.100 0.050 0.000 0.995 223 T CB 2.475 71.336 68.868 -0.011 0.000 1.051 223 T HN -0.267 nan 8.240 nan 0.000 0.470 224 S N 1.227 116.906 115.700 -0.035 0.000 2.548 224 S HA 0.473 4.943 4.470 -0.000 0.000 0.276 224 S C -1.107 173.269 174.600 -0.375 0.000 1.129 224 S CA -0.958 57.164 58.200 -0.130 0.000 0.931 224 S CB 1.716 64.931 63.200 0.025 0.000 1.068 224 S HN 0.813 nan 8.310 nan 0.000 0.480 225 E N 1.453 121.412 120.200 -0.401 0.000 2.166 225 E HA 0.503 4.853 4.350 -0.000 0.000 0.275 225 E C -1.426 174.911 176.600 -0.438 0.000 0.941 225 E CA -0.357 55.865 56.400 -0.297 0.000 0.784 225 E CB 1.105 30.727 29.700 -0.131 0.000 1.115 225 E HN 0.374 nan 8.360 nan 0.000 0.399 226 F N 1.372 121.406 119.950 0.140 0.000 2.520 226 F HA 0.306 4.833 4.527 -0.000 0.000 0.322 226 F C 0.295 176.202 175.800 0.179 0.000 1.103 226 F CA -0.827 57.273 58.000 0.167 0.000 0.926 226 F CB 1.676 40.800 39.000 0.207 0.000 1.154 226 F HN 0.269 nan 8.300 nan 0.000 0.453 227 E N 4.015 124.388 120.200 0.289 0.000 2.133 227 E HA 0.536 4.886 4.350 -0.000 0.000 0.274 227 E C -0.942 175.763 176.600 0.176 0.000 0.930 227 E CA -0.442 56.056 56.400 0.164 0.000 0.770 227 E CB 2.152 31.890 29.700 0.064 0.000 1.104 227 E HN 0.461 nan 8.360 nan 0.000 0.403 228 I N 2.559 123.226 120.570 0.161 0.000 2.389 228 I HA 0.243 4.413 4.170 -0.000 0.000 0.288 228 I C -0.326 175.800 176.117 0.015 0.000 0.999 228 I CA -0.481 60.901 61.300 0.137 0.000 1.129 228 I CB 1.943 40.056 38.000 0.188 0.000 1.288 228 I HN 0.351 nan 8.210 nan 0.000 0.444 229 T N 5.347 119.951 114.554 0.084 0.000 2.797 229 T HA 0.532 4.882 4.350 -0.000 0.000 0.279 229 T C -1.066 173.807 174.700 0.289 0.000 0.991 229 T CA -0.414 61.719 62.100 0.055 0.000 0.979 229 T CB 0.842 69.711 68.868 0.002 0.000 0.943 229 T HN 0.136 nan 8.240 nan 0.000 0.444 230 Y N 1.262 121.522 120.300 -0.066 0.000 2.361 230 Y HA 0.737 5.287 4.550 -0.000 0.000 0.337 230 Y C 0.568 176.469 175.900 0.001 0.000 0.965 230 Y CA -0.885 57.216 58.100 0.001 0.000 1.091 230 Y CB 2.141 40.639 38.460 0.062 0.000 1.182 230 Y HN 0.943 nan 8.280 nan 0.000 0.450 231 G N 2.494 111.383 108.800 0.150 0.000 2.578 231 G HA2 0.742 4.702 3.960 -0.000 0.000 0.302 231 G HA3 0.742 4.702 3.960 -0.000 0.000 0.302 231 G C -1.588 173.343 174.900 0.050 0.000 1.243 231 G CA -1.157 43.986 45.100 0.071 0.000 0.843 231 G HN 0.609 nan 8.290 nan 0.000 0.486 232 R N -1.102 119.382 120.500 -0.027 0.000 2.690 232 R HA 0.583 4.922 4.340 -0.000 0.000 0.269 232 R C -2.019 174.224 176.300 -0.094 0.000 1.037 232 R CA -1.102 54.914 56.100 -0.141 0.000 0.877 232 R CB 1.050 31.163 30.300 -0.312 0.000 1.255 232 R HN 0.354 nan 8.270 nan 0.000 0.467 233 N N 1.579 120.210 118.700 -0.115 0.000 2.392 233 N HA 0.386 5.126 4.740 -0.000 0.000 0.283 233 N C -0.820 174.615 175.510 -0.125 0.000 1.003 233 N CA -0.622 52.379 53.050 -0.082 0.000 0.892 233 N CB 1.543 39.993 38.487 -0.061 0.000 1.193 233 N HN 0.455 nan 8.380 nan 0.000 0.487 234 M N 0.912 120.455 119.600 -0.095 0.000 2.363 234 M HA 0.415 4.895 4.480 -0.000 0.000 0.343 234 M C -0.342 175.816 176.300 -0.237 0.000 1.165 234 M CA -0.559 54.655 55.300 -0.143 0.000 1.046 234 M CB 1.093 33.694 32.600 0.001 0.000 1.648 234 M HN 0.285 nan 8.290 nan 0.000 0.452 235 D N 0.894 120.980 120.400 -0.524 0.000 2.340 235 D HA 0.692 5.332 4.640 -0.000 0.000 0.243 235 D C -0.994 175.058 176.300 -0.413 0.000 0.988 235 D CA -0.253 53.410 54.000 -0.562 0.000 0.959 235 D CB 2.180 42.467 40.800 -0.855 0.000 1.226 235 D HN 0.244 nan 8.370 nan 0.000 0.509 236 V N 1.067 120.868 119.914 -0.189 0.000 2.487 236 V HA 0.457 4.577 4.120 -0.000 0.000 0.298 236 V C -0.261 175.790 176.094 -0.071 0.000 1.028 236 V CA -0.529 61.715 62.300 -0.094 0.000 0.860 236 V CB 1.975 33.753 31.823 -0.075 0.000 0.991 236 V HN 0.525 nan 8.190 nan 0.000 0.427 237 T N 3.986 118.581 114.554 0.069 0.000 2.770 237 T HA 0.488 4.837 4.350 -0.000 0.000 0.283 237 T C -0.623 174.151 174.700 0.123 0.000 0.988 237 T CA -0.314 61.903 62.100 0.196 0.000 0.957 237 T CB 0.311 69.472 68.868 0.488 0.000 0.930 237 T HN 0.696 nan 8.240 nan 0.000 0.443 238 H N 1.261 120.471 119.070 0.232 0.000 2.488 238 H HA 0.602 5.158 4.556 -0.000 0.000 0.322 238 H C -0.015 175.404 175.328 0.153 0.000 1.078 238 H CA -0.644 55.504 56.048 0.168 0.000 1.260 238 H CB 1.020 30.767 29.762 -0.025 0.000 1.425 238 H HN 0.727 nan 8.280 nan 0.000 0.471 239 A N 3.565 126.561 122.820 0.293 0.000 2.271 239 A HA 0.441 4.761 4.320 -0.000 0.000 0.317 239 A C -0.234 177.364 177.584 0.023 0.000 1.245 239 A CA -0.626 51.411 52.037 0.000 0.000 0.857 239 A CB 0.427 19.187 19.000 -0.401 0.000 1.175 239 A HN 0.687 nan 8.150 nan 0.000 0.512 240 T N 2.373 116.871 114.554 -0.093 0.000 2.823 240 T HA 0.394 4.744 4.350 -0.000 0.000 0.279 240 T C 0.237 174.813 174.700 -0.207 0.000 0.998 240 T CA -0.542 61.494 62.100 -0.106 0.000 0.994 240 T CB 1.007 69.812 68.868 -0.105 0.000 0.960 240 T HN 0.699 nan 8.240 nan 0.000 0.448 241 R N 2.993 123.419 120.500 -0.124 0.000 2.347 241 R HA 0.235 4.575 4.340 -0.000 0.000 0.304 241 R C -0.684 175.462 176.300 -0.258 0.000 1.072 241 R CA -0.314 55.636 56.100 -0.251 0.000 0.980 241 R CB 0.332 30.567 30.300 -0.109 0.000 0.986 241 R HN 0.391 nan 8.270 nan 0.000 0.448 242 R N 2.956 123.126 120.500 -0.551 0.000 2.494 242 R HA 0.322 4.661 4.340 -0.000 0.000 0.305 242 R C -0.892 175.127 176.300 -0.468 0.000 0.959 242 R CA -0.701 55.064 56.100 -0.559 0.000 0.864 242 R CB 2.245 32.005 30.300 -0.900 0.000 1.159 242 R HN 0.600 nan 8.270 nan 0.000 0.446 243 T N 1.949 116.410 114.554 -0.155 0.000 2.797 243 T HA 0.317 4.667 4.350 -0.000 0.000 0.279 243 T C 0.349 175.120 174.700 0.120 0.000 0.991 243 T CA -0.339 61.765 62.100 0.007 0.000 0.979 243 T CB 1.610 70.502 68.868 0.040 0.000 0.943 243 T HN 0.344 nan 8.240 nan 0.000 0.444 247 G N 0.583 109.501 108.800 0.196 0.000 2.253 247 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.251 247 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.251 247 G C 0.093 175.110 174.900 0.195 0.000 0.998 247 G CA 0.155 45.349 45.100 0.157 0.000 0.621 247 G HN 0.230 nan 8.290 nan 0.000 0.524 248 N N 1.543 120.369 118.700 0.210 0.000 2.468 248 N HA 0.433 5.173 4.740 -0.000 0.000 0.265 248 N C -0.038 175.605 175.510 0.222 0.000 1.199 248 N CA 0.699 53.868 53.050 0.198 0.000 0.928 248 N CB 1.232 39.805 38.487 0.142 0.000 1.059 248 N HN 0.330 nan 8.380 nan 0.000 0.467 249 S N 1.410 117.227 115.700 0.195 0.000 2.638 249 S HA 0.720 5.190 4.470 -0.000 0.000 0.298 249 S C -0.742 173.899 174.600 0.069 0.000 1.111 249 S CA -0.647 57.580 58.200 0.044 0.000 1.027 249 S CB 1.063 64.117 63.200 -0.245 0.000 1.064 249 S HN 0.567 nan 8.310 nan 0.000 0.525 250 Y N -1.233 118.960 120.300 -0.179 0.000 2.689 250 Y HA 0.691 5.241 4.550 -0.000 0.000 0.333 250 Y C -1.982 173.770 175.900 -0.247 0.000 1.208 250 Y CA -1.471 56.519 58.100 -0.184 0.000 1.055 250 Y CB 0.566 38.962 38.460 -0.107 0.000 1.304 250 Y HN 0.408 nan 8.280 nan 0.000 0.455 251 L N 2.335 123.415 121.223 -0.238 0.000 2.295 251 L HA 0.515 4.855 4.340 -0.000 0.000 0.285 251 L C -0.431 176.334 176.870 -0.174 0.000 1.035 251 L CA -0.540 54.070 54.840 -0.382 0.000 0.806 251 L CB 1.774 43.505 42.059 -0.546 0.000 1.214 251 L HN 0.771 nan 8.230 nan 0.000 0.426 252 E N 1.662 121.743 120.200 -0.198 0.000 2.187 252 E HA 0.522 4.872 4.350 -0.000 0.000 0.268 252 E C -0.524 176.044 176.600 -0.054 0.000 0.896 252 E CA -0.660 55.706 56.400 -0.058 0.000 0.766 252 E CB 1.869 31.551 29.700 -0.029 0.000 1.142 252 E HN 0.690 nan 8.360 nan 0.000 0.408 253 G N 1.803 110.596 108.800 -0.011 0.000 2.389 253 G HA2 0.471 4.431 3.960 -0.000 0.000 0.317 253 G HA3 0.471 4.431 3.960 -0.000 0.000 0.317 253 G C -0.740 174.197 174.900 0.061 0.000 1.137 253 G CA -0.332 44.791 45.100 0.037 0.000 0.870 253 G HN 0.483 nan 8.290 nan 0.000 0.496 254 S N 0.863 116.625 115.700 0.103 0.000 2.595 254 S HA 0.816 5.286 4.470 -0.000 0.000 0.281 254 S C -0.695 173.984 174.600 0.131 0.000 1.117 254 S CA -1.029 57.231 58.200 0.100 0.000 0.873 254 S CB 2.693 65.945 63.200 0.087 0.000 1.108 254 S HN 0.787 nan 8.310 nan 0.000 0.477 255 R N 0.535 121.099 120.500 0.108 0.000 2.771 255 R HA 0.624 4.964 4.340 -0.000 0.000 0.274 255 R C -1.649 174.689 176.300 0.063 0.000 0.987 255 R CA -0.833 55.324 56.100 0.094 0.000 0.908 255 R CB 1.502 31.881 30.300 0.132 0.000 1.213 255 R HN 0.820 nan 8.270 nan 0.000 0.468 256 I N 3.394 123.973 120.570 0.014 0.000 2.371 256 I HA 0.184 4.353 4.170 -0.000 0.000 0.282 256 I C -0.463 175.619 176.117 -0.059 0.000 1.031 256 I CA -0.712 60.580 61.300 -0.014 0.000 1.180 256 I CB 1.014 38.994 38.000 -0.034 0.000 1.336 256 I HN 0.551 nan 8.210 nan 0.000 0.467 257 H N 6.572 125.551 119.070 -0.151 0.000 2.652 257 H HA 0.174 4.730 4.556 -0.000 0.000 0.349 257 H C 0.318 175.487 175.328 -0.265 0.000 1.099 257 H CA 0.347 56.248 56.048 -0.245 0.000 1.417 257 H CB 0.465 30.099 29.762 -0.214 0.000 1.457 257 H HN 0.578 nan 8.280 nan 0.000 0.568 258 N N 2.128 120.300 118.700 -0.879 0.000 2.714 258 N HA -0.263 4.477 4.740 -0.000 0.000 0.253 258 N C 0.496 175.769 175.510 -0.394 0.000 1.024 258 N CA 0.184 52.866 53.050 -0.614 0.000 0.726 258 N CB -0.593 37.575 38.487 -0.532 0.000 0.908 258 N HN 0.734 nan 8.380 nan 0.000 0.542 259 A N -0.292 122.295 122.820 -0.389 0.000 1.898 259 A HA 0.058 4.377 4.320 -0.000 0.000 0.216 259 A C 0.432 177.487 177.584 -0.882 0.000 1.181 259 A CA 1.175 52.868 52.037 -0.573 0.000 0.620 259 A CB 0.106 18.826 19.000 -0.468 0.000 0.819 259 A HN 0.349 nan 8.150 nan 0.000 0.442 260 F N -0.183 119.684 119.950 -0.138 0.000 2.810 260 F HA 0.431 4.958 4.527 -0.000 0.000 0.373 260 F C -0.078 175.664 175.800 -0.098 0.000 1.174 260 F CA -1.150 56.797 58.000 -0.088 0.000 1.141 260 F CB 1.288 40.251 39.000 -0.062 0.000 1.420 260 F HN 0.093 nan 8.300 nan 0.000 0.518 261 V N -0.272 119.645 119.914 0.005 0.000 2.863 261 V HA 0.506 4.625 4.120 -0.000 0.000 0.307 261 V C 0.672 176.773 176.094 0.011 0.000 1.061 261 V CA -1.033 61.252 62.300 -0.026 0.000 1.024 261 V CB 1.474 33.249 31.823 -0.080 0.000 1.049 261 V HN 0.788 nan 8.190 nan 0.000 0.471 262 N N 1.282 119.973 118.700 -0.015 0.000 2.725 262 N HA -0.160 4.579 4.740 -0.000 0.000 0.251 262 N C -0.170 175.317 175.510 -0.039 0.000 1.031 262 N CA 0.799 53.829 53.050 -0.033 0.000 0.720 262 N CB -0.782 37.681 38.487 -0.040 0.000 0.930 262 N HN 0.796 nan 8.380 nan 0.000 0.543 263 R N 1.144 121.654 120.500 0.016 0.000 2.612 263 R HA 0.175 4.515 4.340 -0.000 0.000 0.273 263 R C -0.040 176.141 176.300 -0.198 0.000 1.376 263 R CA 0.017 56.184 56.100 0.111 0.000 1.171 263 R CB -0.411 30.058 30.300 0.281 0.000 1.151 263 R HN 0.348 nan 8.270 nan 0.000 0.560 264 N N 1.289 119.611 118.700 -0.630 0.000 2.314 264 N HA 0.192 4.932 4.740 -0.000 0.000 0.304 264 N C -1.288 173.563 175.510 -1.098 0.000 1.073 264 N CA -0.644 52.042 53.050 -0.607 0.000 0.822 264 N CB 2.049 40.347 38.487 -0.314 0.000 1.280 264 N HN 0.411 nan 8.380 nan 0.000 0.489 265 Y N 1.629 121.471 120.300 -0.764 0.000 2.353 265 Y HA 0.284 4.833 4.550 -0.000 0.000 0.340 265 Y C -0.859 174.867 175.900 -0.290 0.000 0.972 265 Y CA -0.463 57.250 58.100 -0.645 0.000 1.157 265 Y CB 0.848 39.175 38.460 -0.222 0.000 1.157 265 Y HN 0.357 nan 8.280 nan 0.000 0.495 266 T N 6.372 120.698 114.554 -0.381 0.000 2.807 266 T HA 0.485 4.835 4.350 -0.000 0.000 0.279 266 T C -0.945 173.493 174.700 -0.437 0.000 0.993 266 T CA -0.547 61.336 62.100 -0.362 0.000 0.970 266 T CB 1.326 70.086 68.868 -0.180 0.000 0.950 266 T HN 0.407 nan 8.240 nan 0.000 0.441 267 V N 3.554 123.187 119.914 -0.469 0.000 2.555 267 V HA 0.531 4.651 4.120 -0.000 0.000 0.302 267 V C -0.044 175.789 176.094 -0.436 0.000 1.038 267 V CA -0.995 61.006 62.300 -0.498 0.000 0.887 267 V CB 2.002 33.403 31.823 -0.702 0.000 0.991 267 V HN 0.703 nan 8.190 nan 0.000 0.434 268 K N 3.404 123.559 120.400 -0.407 0.000 2.293 268 K HA 0.554 4.874 4.320 -0.000 0.000 0.267 268 K C -1.804 174.609 176.600 -0.311 0.000 1.010 268 K CA -0.477 55.669 56.287 -0.235 0.000 0.875 268 K CB 0.870 33.295 32.500 -0.124 0.000 1.106 268 K HN 0.642 nan 8.250 nan 0.000 0.450 269 Y N 1.658 122.009 120.300 0.085 0.000 2.352 269 Y HA 0.251 4.801 4.550 -0.000 0.000 0.339 269 Y C 0.003 175.922 175.900 0.031 0.000 0.992 269 Y CA -0.785 57.359 58.100 0.073 0.000 1.100 269 Y CB 1.692 40.262 38.460 0.183 0.000 1.192 269 Y HN 0.501 nan 8.280 nan 0.000 0.458 270 E N 3.461 123.714 120.200 0.089 0.000 2.145 270 E HA 0.527 4.877 4.350 -0.000 0.000 0.270 270 E C -1.347 175.211 176.600 -0.070 0.000 0.906 270 E CA -0.830 55.562 56.400 -0.014 0.000 0.761 270 E CB 1.310 30.983 29.700 -0.046 0.000 1.116 270 E HN 0.586 nan 8.360 nan 0.000 0.408 271 V N 2.304 122.149 119.914 -0.115 0.000 2.630 271 V HA 0.548 4.668 4.120 -0.000 0.000 0.305 271 V C -0.337 175.560 176.094 -0.327 0.000 1.046 271 V CA -0.983 61.197 62.300 -0.200 0.000 0.934 271 V CB 1.741 33.453 31.823 -0.185 0.000 1.003 271 V HN 0.628 nan 8.190 nan 0.000 0.451 272 N N 2.557 121.069 118.700 -0.313 0.000 2.476 272 N HA 0.303 5.042 4.740 -0.000 0.000 0.257 272 N C 0.061 175.313 175.510 -0.430 0.000 0.970 272 N CA -0.490 52.375 53.050 -0.309 0.000 0.938 272 N CB 1.435 39.792 38.487 -0.215 0.000 1.144 272 N HN 0.926 nan 8.380 nan 0.000 0.500 273 W N 3.263 124.457 121.300 -0.176 0.000 2.402 273 W HA -0.054 4.605 4.660 -0.000 0.000 0.286 273 W C 2.385 178.637 176.519 -0.445 0.000 1.221 273 W CA 1.328 58.546 57.345 -0.211 0.000 1.257 273 W CB -0.126 29.245 29.460 -0.149 0.000 1.120 273 W HN 0.598 nan 8.180 nan 0.000 0.551 274 K N 0.321 120.622 120.400 -0.164 0.000 2.005 274 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 274 K C 1.789 178.094 176.600 -0.492 0.000 1.044 274 K CA 2.016 58.152 56.287 -0.251 0.000 0.942 274 K CB -1.775 30.665 32.500 -0.101 0.000 0.727 274 K HN 0.290 nan 8.250 nan 0.000 0.439 275 T N -3.746 110.574 114.554 -0.390 0.000 3.067 275 T HA -0.034 4.316 4.350 -0.000 0.000 0.261 275 T C 0.605 175.090 174.700 -0.358 0.000 1.110 275 T CA 1.078 62.988 62.100 -0.317 0.000 1.113 275 T CB -0.280 68.485 68.868 -0.171 0.000 0.917 275 T HN 0.641 nan 8.240 nan 0.000 0.499 276 H N 0.173 118.986 119.070 -0.428 0.000 3.237 276 H HA -0.111 4.445 4.556 -0.000 0.000 0.231 276 H C 0.175 175.265 175.328 -0.397 0.000 1.148 276 H CA 1.072 56.685 56.048 -0.724 0.000 1.155 276 H CB -1.933 27.449 29.762 -0.632 0.000 1.210 276 H HN 0.748 nan 8.280 nan 0.000 0.317 277 E N 1.099 121.185 120.200 -0.190 0.000 2.383 277 E HA 0.298 4.648 4.350 -0.000 0.000 0.264 277 E C 0.068 176.589 176.600 -0.133 0.000 1.050 277 E CA -0.354 55.974 56.400 -0.120 0.000 0.896 277 E CB 0.566 30.205 29.700 -0.102 0.000 0.982 277 E HN 0.162 nan 8.360 nan 0.000 0.424 278 I N 2.630 123.124 120.570 -0.127 0.000 2.433 278 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 278 I C 0.138 176.195 176.117 -0.099 0.000 1.001 278 I CA -0.446 60.735 61.300 -0.199 0.000 1.119 278 I CB 0.776 38.560 38.000 -0.360 0.000 1.289 278 I HN 0.533 nan 8.210 nan 0.000 0.438 279 K N 5.226 125.586 120.400 -0.066 0.000 2.426 279 K HA 0.664 4.984 4.320 -0.000 0.000 0.254 279 K C -0.966 175.643 176.600 0.015 0.000 0.936 279 K CA -0.579 55.697 56.287 -0.020 0.000 0.801 279 K CB 1.667 34.147 32.500 -0.034 0.000 1.139 279 K HN 0.383 nan 8.250 nan 0.000 0.424 280 V N 5.219 125.147 119.914 0.023 0.000 2.387 280 V HA 0.082 4.202 4.120 -0.000 0.000 0.260 280 V C 1.043 177.107 176.094 -0.050 0.000 1.054 280 V CA -0.472 61.812 62.300 -0.025 0.000 0.967 280 V CB 0.679 32.509 31.823 0.013 0.000 1.036 280 V HN 0.907 nan 8.190 nan 0.000 0.481 281 K N 3.455 123.805 120.400 -0.083 0.000 2.103 281 K HA 0.196 4.516 4.320 -0.000 0.000 0.204 281 K C 0.916 177.459 176.600 -0.096 0.000 1.052 281 K CA 1.026 57.268 56.287 -0.075 0.000 0.945 281 K CB 0.272 32.730 32.500 -0.070 0.000 0.722 281 K HN 0.835 nan 8.250 nan 0.000 0.443 282 G N 0.168 108.892 108.800 -0.127 0.000 2.342 282 G HA2 0.414 4.374 3.960 -0.000 0.000 0.297 282 G HA3 0.414 4.374 3.960 -0.000 0.000 0.297 282 G C -1.851 172.968 174.900 -0.134 0.000 1.313 282 G CA -0.653 44.342 45.100 -0.175 0.000 0.830 282 G HN 0.398 nan 8.290 nan 0.000 0.506 283 H N -1.590 117.452 119.070 -0.046 0.000 2.950 283 H HA 0.703 5.259 4.556 -0.000 0.000 0.307 283 H C -0.561 174.828 175.328 0.102 0.000 1.403 283 H CA -0.738 55.296 56.048 -0.023 0.000 1.145 283 H CB 0.680 30.456 29.762 0.023 0.000 1.844 283 H HN 0.791 nan 8.280 nan 0.000 0.515 284 N N 0.000 118.946 118.700 0.410 0.000 1.763 284 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 284 N CA 0.000 53.310 53.050 0.434 0.000 0.885 284 N CB 0.000 38.670 38.487 0.306 0.000 1.341 284 N HN 0.000 nan 8.380 nan 0.000 0.667