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 1m56_1_H DATA FIRST_RESID 30 DATA SEQUENCE LEIIGRPQPG GTGFQPSASP VATQIHWLDG FILVIIAAIT IFVTLLILYA DATA SEQUENCE VWRFHEKRNK VPARFTHNSP LEIAWTIVPI VILVAIGAFS LPVLFNQQEI DATA SEQUENCE PEADVTVKVT GYQWYWGYEY PDEEISFESY MIGSPATGGD NRMSPEVEQQ DATA SEQUENCE LIEAGYSRDE FLLATDTAMV VPVNKTVVVQ VTGADVIHSW TVPAFGVKQD DATA SEQUENCE AVPGRLAQLW FRAEREGIFF GQCSELCGIS HAYMPITVKV VSEEAYAAWL DATA SEQUENCE EQARGGTYEL 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 30 L HA 0.000 nan 4.340 nan 0.000 0.249 30 L C 0.000 176.826 176.870 -0.073 0.000 1.165 30 L CA 0.000 54.798 54.840 -0.070 0.000 0.813 30 L CB 0.000 42.009 42.059 -0.083 0.000 0.961 31 E N 3.971 124.108 120.200 -0.105 0.000 2.173 31 E HA 0.434 4.784 4.350 -0.000 0.000 0.249 31 E C -0.812 175.652 176.600 -0.227 0.000 0.923 31 E CA -0.474 55.849 56.400 -0.129 0.000 0.754 31 E CB 0.858 30.493 29.700 -0.108 0.000 1.177 31 E HN 0.463 nan 8.360 nan 0.000 0.430 32 I N 6.643 127.099 120.570 -0.189 0.000 2.311 32 I HA 0.011 4.181 4.170 -0.000 0.000 0.297 32 I C 0.685 176.626 176.117 -0.294 0.000 1.131 32 I CA -0.246 60.886 61.300 -0.281 0.000 1.289 32 I CB 0.198 38.099 38.000 -0.165 0.000 1.446 32 I HN 0.631 nan 8.210 nan 0.000 0.524 33 I N 4.480 124.771 120.570 -0.466 0.000 3.700 33 I HA 0.113 4.282 4.170 -0.000 0.000 0.232 33 I C 1.835 177.832 176.117 -0.201 0.000 1.033 33 I CA 0.593 61.712 61.300 -0.301 0.000 1.525 33 I CB -1.134 36.704 38.000 -0.270 0.000 1.411 33 I HN 0.470 nan 8.210 nan 0.000 0.458 34 G N 3.642 112.337 108.800 -0.175 0.000 2.363 34 G HA2 0.238 4.198 3.960 -0.000 0.000 0.285 34 G HA3 0.238 4.198 3.960 -0.000 0.000 0.285 34 G C 0.254 175.115 174.900 -0.065 0.000 1.084 34 G CA 0.085 45.196 45.100 0.017 0.000 1.216 34 G HN 0.472 nan 8.290 nan 0.000 0.429 35 R N 2.801 123.293 120.500 -0.014 0.000 2.664 35 R HA 0.377 4.717 4.340 -0.000 0.000 0.266 35 R C -3.040 173.288 176.300 0.047 0.000 1.046 35 R CA -1.454 54.674 56.100 0.047 0.000 0.885 35 R CB 1.382 31.708 30.300 0.042 0.000 1.254 35 R HN 0.213 nan 8.270 nan 0.000 0.465 36 P HA -0.013 nan 4.420 nan 0.000 0.267 36 P C -1.239 176.081 177.300 0.033 0.000 1.195 36 P CA 0.225 63.350 63.100 0.042 0.000 0.773 36 P CB 0.440 32.161 31.700 0.036 0.000 0.837 37 Q N 2.055 121.869 119.800 0.023 0.000 2.292 37 Q HA 0.345 4.685 4.340 -0.000 0.000 0.270 37 Q C -2.344 173.663 176.000 0.012 0.000 1.024 37 Q CA -2.065 53.748 55.803 0.017 0.000 0.768 37 Q CB 1.280 30.024 28.738 0.010 0.000 1.250 37 Q HN 0.315 nan 8.270 nan 0.000 0.447 38 P HA -0.114 nan 4.420 nan 0.000 0.257 38 P C 0.640 177.942 177.300 0.003 0.000 1.153 38 P CA 1.311 64.417 63.100 0.010 0.000 0.762 38 P CB 0.155 31.863 31.700 0.012 0.000 0.743 39 G N 2.469 111.269 108.800 -0.000 0.000 2.203 39 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.263 39 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.263 39 G C 0.637 175.529 174.900 -0.013 0.000 1.012 39 G CA -0.125 44.971 45.100 -0.007 0.000 0.749 39 G HN 0.915 nan 8.290 nan 0.000 0.512 40 G N -1.223 107.570 108.800 -0.012 0.000 2.503 40 G HA2 0.582 4.541 3.960 -0.000 0.000 0.257 40 G HA3 0.582 4.541 3.960 -0.000 0.000 0.257 40 G C 0.967 175.848 174.900 -0.033 0.000 1.214 40 G CA 0.891 45.979 45.100 -0.020 0.000 0.839 40 G HN 1.280 nan 8.290 nan 0.000 0.559 41 T N -1.448 113.073 114.554 -0.054 0.000 3.016 41 T HA 0.401 4.751 4.350 -0.000 0.000 0.271 41 T C 1.056 175.676 174.700 -0.134 0.000 0.968 41 T CA 0.684 62.737 62.100 -0.078 0.000 0.891 41 T CB 0.409 69.233 68.868 -0.073 0.000 1.149 41 T HN 0.787 nan 8.240 nan 0.000 0.524 42 G N 0.647 109.367 108.800 -0.134 0.000 2.782 42 G HA2 0.617 4.577 3.960 -0.000 0.000 0.201 42 G HA3 0.617 4.577 3.960 -0.000 0.000 0.201 42 G C -0.893 173.906 174.900 -0.168 0.000 1.374 42 G CA -0.795 44.169 45.100 -0.228 0.000 1.039 42 G HN 0.137 nan 8.290 nan 0.000 0.576 43 F N -0.400 119.461 119.950 -0.149 0.000 2.377 43 F HA 0.467 4.994 4.527 -0.000 0.000 0.335 43 F C 0.996 176.724 175.800 -0.120 0.000 1.099 43 F CA -0.848 57.054 58.000 -0.163 0.000 1.072 43 F CB 0.672 39.419 39.000 -0.423 0.000 1.417 43 F HN 0.223 nan 8.300 nan 0.000 0.495 44 Q N 0.581 120.490 119.800 0.182 0.000 2.214 44 Q HA 0.351 4.691 4.340 -0.000 0.000 0.251 44 Q C -2.320 173.748 176.000 0.113 0.000 0.936 44 Q CA -1.880 53.980 55.803 0.094 0.000 0.894 44 Q CB 0.827 29.600 28.738 0.058 0.000 1.252 44 Q HN 0.189 nan 8.270 nan 0.000 0.448 45 P HA -0.153 nan 4.420 nan 0.000 0.269 45 P C -0.720 176.673 177.300 0.156 0.000 1.200 45 P CA 0.399 63.564 63.100 0.107 0.000 0.779 45 P CB 0.416 32.165 31.700 0.081 0.000 0.841 46 S N 1.141 116.934 115.700 0.155 0.000 2.464 46 S HA 0.468 4.938 4.470 -0.000 0.000 0.313 46 S C 0.717 175.296 174.600 -0.035 0.000 1.078 46 S CA -0.268 57.968 58.200 0.060 0.000 1.096 46 S CB -0.832 62.427 63.200 0.099 0.000 1.032 46 S HN 0.437 nan 8.310 nan 0.000 0.498 47 A N 3.712 126.433 122.820 -0.166 0.000 2.379 47 A HA 0.560 4.880 4.320 -0.000 0.000 0.236 47 A C 0.638 178.155 177.584 -0.111 0.000 1.272 47 A CA 0.171 52.074 52.037 -0.224 0.000 0.886 47 A CB -0.362 18.214 19.000 -0.707 0.000 0.962 47 A HN 1.259 nan 8.150 nan 0.000 0.504 48 S N -2.851 112.802 115.700 -0.079 0.000 2.597 48 S HA 0.462 4.932 4.470 -0.000 0.000 0.274 48 S C -2.929 171.628 174.600 -0.073 0.000 1.132 48 S CA -0.605 57.580 58.200 -0.026 0.000 0.835 48 S CB 0.944 64.185 63.200 0.068 0.000 1.092 48 S HN -0.136 nan 8.310 nan 0.000 0.457 49 P HA -0.054 nan 4.420 nan 0.000 0.215 49 P C 1.623 178.871 177.300 -0.086 0.000 1.153 49 P CA 1.059 64.133 63.100 -0.043 0.000 0.853 49 P CB -0.155 31.564 31.700 0.032 0.000 0.788 50 V N 0.268 120.093 119.914 -0.148 0.000 2.358 50 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 50 V C 2.598 178.568 176.094 -0.207 0.000 1.047 50 V CA 2.154 64.356 62.300 -0.163 0.000 1.035 50 V CB -1.687 29.988 31.823 -0.248 0.000 0.658 50 V HN 0.098 nan 8.190 nan 0.000 0.452 51 A N -0.628 122.030 122.820 -0.271 0.000 1.930 51 A HA -0.208 4.111 4.320 -0.000 0.000 0.217 51 A C 2.393 179.600 177.584 -0.628 0.000 1.175 51 A CA 2.363 54.110 52.037 -0.484 0.000 0.627 51 A CB -0.889 17.848 19.000 -0.438 0.000 0.815 51 A HN 0.479 nan 8.150 nan 0.000 0.443 52 T N 0.031 114.402 114.554 -0.306 0.000 2.652 52 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 52 T C 2.081 176.763 174.700 -0.031 0.000 1.039 52 T CA 1.830 63.858 62.100 -0.120 0.000 1.153 52 T CB -0.268 68.574 68.868 -0.043 0.000 0.863 52 T HN 0.604 nan 8.240 nan 0.000 0.428 53 Q N -0.118 119.651 119.800 -0.052 0.000 2.167 53 Q HA 0.044 4.384 4.340 -0.000 0.000 0.202 53 Q C 2.371 178.436 176.000 0.109 0.000 0.970 53 Q CA 0.910 56.730 55.803 0.028 0.000 0.855 53 Q CB -0.225 28.496 28.738 -0.028 0.000 0.911 53 Q HN 0.536 nan 8.270 nan 0.000 0.438 54 I N -0.177 120.368 120.570 -0.042 0.000 2.252 54 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 54 I C 1.795 177.994 176.117 0.136 0.000 1.102 54 I CA 1.268 62.556 61.300 -0.019 0.000 1.385 54 I CB -0.273 37.618 38.000 -0.182 0.000 1.064 54 I HN 0.316 nan 8.210 nan 0.000 0.414 55 H N -1.589 117.521 119.070 0.068 0.000 2.423 55 H HA -0.239 4.317 4.556 -0.000 0.000 0.297 55 H C 1.970 177.481 175.328 0.306 0.000 1.075 55 H CA 1.398 57.600 56.048 0.257 0.000 1.342 55 H CB -0.065 29.827 29.762 0.218 0.000 1.395 55 H HN 0.494 nan 8.280 nan 0.000 0.530 56 W N 0.939 122.351 121.300 0.186 0.000 2.476 56 W HA -0.074 4.586 4.660 -0.000 0.000 0.281 56 W C 1.824 178.409 176.519 0.109 0.000 1.230 56 W CA 0.229 57.644 57.345 0.116 0.000 1.287 56 W CB -0.070 29.409 29.460 0.032 0.000 1.108 56 W HN 0.065 nan 8.180 nan 0.000 0.567 57 L N 1.195 122.708 121.223 0.483 0.000 2.017 57 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 57 L C 2.101 179.059 176.870 0.148 0.000 1.073 57 L CA 2.694 57.720 54.840 0.310 0.000 0.745 57 L CB -1.225 41.025 42.059 0.319 0.000 0.894 57 L HN 0.022 nan 8.230 nan 0.000 0.432 58 D N -1.149 119.376 120.400 0.207 0.000 2.097 58 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 58 D C 2.136 178.467 176.300 0.052 0.000 0.989 58 D CA 1.368 55.474 54.000 0.176 0.000 0.827 58 D CB -0.465 40.537 40.800 0.336 0.000 0.966 58 D HN 0.346 nan 8.370 nan 0.000 0.456 59 G N -0.008 108.799 108.800 0.012 0.000 2.586 59 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.218 59 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.218 59 G C 1.596 176.405 174.900 -0.152 0.000 1.216 59 G CA 1.059 46.103 45.100 -0.093 0.000 0.786 59 G HN 0.420 nan 8.290 nan 0.000 0.583 60 F N 1.483 121.132 119.950 -0.502 0.000 2.063 60 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 60 F C 2.552 178.187 175.800 -0.274 0.000 1.109 60 F CA 1.919 59.610 58.000 -0.516 0.000 1.212 60 F CB -0.345 38.072 39.000 -0.971 0.000 0.973 60 F HN 0.141 nan 8.300 nan 0.000 0.480 61 I N -0.120 120.397 120.570 -0.088 0.000 2.194 61 I HA -0.315 3.855 4.170 -0.000 0.000 0.246 61 I C 2.387 178.418 176.117 -0.144 0.000 1.093 61 I CA 1.268 62.500 61.300 -0.114 0.000 1.355 61 I CB -0.602 37.432 38.000 0.057 0.000 1.046 61 I HN 0.305 nan 8.210 nan 0.000 0.413 62 L N 0.413 121.571 121.223 -0.107 0.000 2.079 62 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 62 L C 2.321 179.114 176.870 -0.127 0.000 1.081 62 L CA 1.763 56.542 54.840 -0.102 0.000 0.752 62 L CB -0.513 41.488 42.059 -0.096 0.000 0.896 62 L HN -0.004 nan 8.230 nan 0.000 0.433 63 V N -0.453 119.359 119.914 -0.169 0.000 2.453 63 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 63 V C 2.421 178.412 176.094 -0.172 0.000 1.048 63 V CA 1.774 63.980 62.300 -0.157 0.000 1.049 63 V CB -0.395 31.326 31.823 -0.169 0.000 0.672 63 V HN 0.396 nan 8.190 nan 0.000 0.457 64 I N 0.656 121.072 120.570 -0.256 0.000 2.394 64 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 64 I C 2.165 178.191 176.117 -0.152 0.000 1.136 64 I CA 1.808 62.966 61.300 -0.236 0.000 1.425 64 I CB -0.310 37.485 38.000 -0.341 0.000 1.079 64 I HN 0.379 nan 8.210 nan 0.000 0.425 65 I N -1.836 118.658 120.570 -0.128 0.000 3.603 65 I HA 0.209 4.378 4.170 -0.000 0.000 0.297 65 I C 2.442 178.523 176.117 -0.061 0.000 1.269 65 I CA 0.600 61.849 61.300 -0.084 0.000 1.361 65 I CB -0.299 37.660 38.000 -0.068 0.000 1.063 65 I HN -0.013 nan 8.210 nan 0.000 0.448 66 A N 2.028 124.807 122.820 -0.069 0.000 1.872 66 A HA 0.080 4.400 4.320 -0.000 0.000 0.214 66 A C 2.623 180.198 177.584 -0.015 0.000 1.187 66 A CA 1.681 53.692 52.037 -0.043 0.000 0.614 66 A CB -0.926 18.043 19.000 -0.051 0.000 0.826 66 A HN 0.535 nan 8.150 nan 0.000 0.442 67 A N 0.342 123.149 122.820 -0.022 0.000 1.859 67 A HA -0.221 4.098 4.320 -0.000 0.000 0.218 67 A C 2.139 179.763 177.584 0.067 0.000 1.209 67 A CA 1.883 53.932 52.037 0.021 0.000 0.639 67 A CB -0.909 18.079 19.000 -0.020 0.000 0.835 67 A HN 0.504 nan 8.150 nan 0.000 0.450 68 I N 0.004 120.565 120.570 -0.014 0.000 2.091 68 I HA -0.328 3.841 4.170 -0.000 0.000 0.239 68 I C 2.940 179.091 176.117 0.056 0.000 1.061 68 I CA 2.201 63.479 61.300 -0.036 0.000 1.317 68 I CB -0.938 37.004 38.000 -0.097 0.000 1.031 68 I HN 0.634 nan 8.210 nan 0.000 0.401 69 T N 0.489 115.059 114.554 0.025 0.000 2.544 69 T HA -0.276 4.074 4.350 -0.000 0.000 0.264 69 T C 1.806 176.552 174.700 0.077 0.000 1.096 69 T CA 1.876 63.998 62.100 0.037 0.000 1.181 69 T CB -1.148 67.727 68.868 0.011 0.000 0.864 69 T HN 0.278 nan 8.240 nan 0.000 0.415 70 I N 0.690 121.303 120.570 0.072 0.000 2.113 70 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 70 I C 2.402 178.591 176.117 0.120 0.000 1.057 70 I CA 2.142 63.486 61.300 0.074 0.000 1.314 70 I CB -0.662 37.370 38.000 0.054 0.000 1.022 70 I HN 0.129 nan 8.210 nan 0.000 0.408 71 F N 1.289 121.238 119.950 -0.002 0.000 2.120 71 F HA -0.225 4.302 4.527 -0.000 0.000 0.300 71 F C 2.340 178.146 175.800 0.011 0.000 1.095 71 F CA 1.602 59.605 58.000 0.005 0.000 1.249 71 F CB -0.448 38.551 39.000 -0.003 0.000 0.995 71 F HN -0.216 nan 8.300 nan 0.000 0.480 72 V N -0.529 119.620 119.914 0.393 0.000 2.626 72 V HA -0.248 3.872 4.120 -0.000 0.000 0.252 72 V C 2.139 178.305 176.094 0.120 0.000 1.067 72 V CA 2.219 64.660 62.300 0.235 0.000 1.081 72 V CB -0.803 31.097 31.823 0.129 0.000 0.686 72 V HN 0.435 nan 8.190 nan 0.000 0.468 73 T N -0.144 114.464 114.554 0.090 0.000 2.896 73 T HA 0.043 4.392 4.350 -0.000 0.000 0.263 73 T C 1.824 176.562 174.700 0.064 0.000 1.050 73 T CA 0.850 62.989 62.100 0.064 0.000 1.140 73 T CB -0.103 68.793 68.868 0.047 0.000 0.877 73 T HN 0.264 nan 8.240 nan 0.000 0.457 74 L N 0.308 121.553 121.223 0.036 0.000 2.291 74 L HA 0.042 4.382 4.340 -0.000 0.000 0.214 74 L C 1.972 178.880 176.870 0.064 0.000 1.120 74 L CA 0.826 55.683 54.840 0.028 0.000 0.799 74 L CB -0.415 41.613 42.059 -0.051 0.000 0.925 74 L HN 0.282 nan 8.230 nan 0.000 0.446 75 L N -0.992 120.256 121.223 0.041 0.000 2.200 75 L HA -0.046 4.294 4.340 -0.000 0.000 0.200 75 L C 2.319 179.292 176.870 0.172 0.000 1.072 75 L CA 0.696 55.584 54.840 0.081 0.000 0.787 75 L CB -0.366 41.718 42.059 0.042 0.000 0.957 75 L HN 0.008 nan 8.230 nan 0.000 0.459 76 I N -0.057 120.590 120.570 0.129 0.000 2.113 76 I HA -0.382 3.787 4.170 -0.000 0.000 0.242 76 I C 2.496 178.717 176.117 0.174 0.000 1.057 76 I CA 1.818 63.197 61.300 0.132 0.000 1.314 76 I CB -0.496 37.559 38.000 0.091 0.000 1.022 76 I HN 0.261 nan 8.210 nan 0.000 0.408 77 L N -0.708 120.614 121.223 0.165 0.000 1.988 77 L HA -0.263 4.076 4.340 -0.000 0.000 0.207 77 L C 2.747 179.779 176.870 0.270 0.000 1.071 77 L CA 1.639 56.583 54.840 0.172 0.000 0.744 77 L CB -0.891 41.234 42.059 0.111 0.000 0.893 77 L HN 0.212 nan 8.230 nan 0.000 0.433 78 Y N 1.118 121.526 120.300 0.180 0.000 2.002 78 Y HA -0.414 4.136 4.550 -0.000 0.000 0.268 78 Y C 2.532 178.617 175.900 0.308 0.000 1.177 78 Y CA 1.812 60.076 58.100 0.274 0.000 1.111 78 Y CB -0.697 37.876 38.460 0.188 0.000 0.952 78 Y HN 0.164 nan 8.280 nan 0.000 0.491 79 A N -0.847 122.379 122.820 0.677 0.000 1.986 79 A HA -0.190 4.129 4.320 -0.000 0.000 0.220 79 A C 2.335 180.199 177.584 0.467 0.000 1.171 79 A CA 2.125 54.565 52.037 0.672 0.000 0.640 79 A CB -1.329 17.923 19.000 0.419 0.000 0.811 79 A HN 0.404 nan 8.150 nan 0.000 0.451 80 V N -2.506 117.603 119.914 0.324 0.000 2.871 80 V HA -0.156 3.963 4.120 -0.000 0.000 0.256 80 V C 1.954 178.218 176.094 0.282 0.000 1.082 80 V CA 1.643 64.100 62.300 0.262 0.000 1.105 80 V CB -0.530 31.419 31.823 0.209 0.000 0.713 80 V HN 0.941 nan 8.190 nan 0.000 0.473 81 W N 1.213 122.546 121.300 0.054 0.000 2.630 81 W HA 0.067 4.727 4.660 -0.000 0.000 0.275 81 W C 2.360 178.805 176.519 -0.123 0.000 1.192 81 W CA 0.789 58.108 57.345 -0.043 0.000 1.410 81 W CB -0.147 29.230 29.460 -0.138 0.000 1.075 81 W HN 0.086 nan 8.180 nan 0.000 0.581 82 R N 0.183 120.126 120.500 -0.929 0.000 2.120 82 R HA -0.090 4.249 4.340 -0.000 0.000 0.234 82 R C 1.044 176.716 176.300 -1.047 0.000 1.123 82 R CA 1.870 57.076 56.100 -1.491 0.000 0.975 82 R CB -1.144 28.377 30.300 -1.299 0.000 0.866 82 R HN 0.250 nan 8.270 nan 0.000 0.446 83 F N -0.985 118.835 119.950 -0.217 0.000 2.661 83 F HA 0.269 4.796 4.527 -0.000 0.000 0.306 83 F C 0.370 176.148 175.800 -0.038 0.000 1.094 83 F CA -0.613 57.330 58.000 -0.094 0.000 1.254 83 F CB -0.439 38.548 39.000 -0.021 0.000 1.040 83 F HN 0.057 nan 8.300 nan 0.000 0.562 84 H N 1.925 120.981 119.070 -0.024 0.000 3.016 84 H HA -0.067 4.489 4.556 -0.000 0.000 0.345 84 H C 1.779 177.108 175.328 0.001 0.000 1.066 84 H CA 0.588 56.645 56.048 0.015 0.000 1.390 84 H CB 0.811 30.584 29.762 0.017 0.000 1.344 84 H HN 0.465 nan 8.280 nan 0.000 0.605 85 E N 2.855 122.943 120.200 -0.188 0.000 2.339 85 E HA -0.253 4.097 4.350 -0.000 0.000 0.201 85 E C 0.878 177.531 176.600 0.087 0.000 1.015 85 E CA 1.170 57.533 56.400 -0.062 0.000 0.841 85 E CB 0.079 29.675 29.700 -0.173 0.000 0.754 85 E HN 0.462 nan 8.360 nan 0.000 0.508 86 K N 0.277 120.850 120.400 0.289 0.000 2.352 86 K HA 0.101 4.421 4.320 -0.000 0.000 0.194 86 K C 1.808 178.451 176.600 0.071 0.000 1.038 86 K CA 0.394 56.781 56.287 0.166 0.000 1.023 86 K CB 0.275 32.884 32.500 0.183 0.000 0.840 86 K HN 0.062 nan 8.250 nan 0.000 0.519 87 R N 0.811 121.340 120.500 0.048 0.000 2.156 87 R HA 0.087 4.427 4.340 -0.000 0.000 0.207 87 R C 0.025 176.277 176.300 -0.080 0.000 1.040 87 R CA 0.617 56.668 56.100 -0.082 0.000 1.013 87 R CB 0.271 30.423 30.300 -0.247 0.000 0.931 87 R HN -0.047 nan 8.270 nan 0.000 0.465 88 N N 0.325 119.010 118.700 -0.024 0.000 2.540 88 N HA 0.125 4.865 4.740 -0.000 0.000 0.275 88 N C -0.561 174.968 175.510 0.031 0.000 1.053 88 N CA -0.235 52.820 53.050 0.008 0.000 0.876 88 N CB 1.223 39.751 38.487 0.068 0.000 1.284 88 N HN -0.064 nan 8.380 nan 0.000 0.518 89 K N 0.917 121.330 120.400 0.021 0.000 2.296 89 K HA 0.132 4.452 4.320 -0.000 0.000 0.200 89 K C 0.044 176.652 176.600 0.014 0.000 1.048 89 K CA 0.616 56.913 56.287 0.017 0.000 0.966 89 K CB 0.594 33.102 32.500 0.013 0.000 0.754 89 K HN 0.256 nan 8.250 nan 0.000 0.466 90 V N 4.239 124.166 119.914 0.022 0.000 2.448 90 V HA 0.200 4.319 4.120 -0.000 0.000 0.295 90 V C -2.083 174.027 176.094 0.026 0.000 1.025 90 V CA -1.908 60.402 62.300 0.018 0.000 0.859 90 V CB 1.580 33.414 31.823 0.018 0.000 0.988 90 V HN 0.096 nan 8.190 nan 0.000 0.431 91 P HA 0.415 nan 4.420 nan 0.000 0.272 91 P C -0.561 176.733 177.300 -0.009 0.000 1.254 91 P CA -0.195 62.897 63.100 -0.013 0.000 0.795 91 P CB 0.830 32.501 31.700 -0.048 0.000 1.022 92 A N 0.706 123.498 122.820 -0.047 0.000 2.322 92 A HA 0.574 4.894 4.320 -0.000 0.000 0.327 92 A C 0.592 178.091 177.584 -0.142 0.000 1.134 92 A CA -0.697 51.325 52.037 -0.025 0.000 0.831 92 A CB 1.132 20.193 19.000 0.101 0.000 1.288 92 A HN 0.480 nan 8.150 nan 0.000 0.472 93 R N -0.170 120.289 120.500 -0.069 0.000 2.565 93 R HA 0.183 4.523 4.340 -0.000 0.000 0.347 93 R C -0.730 175.536 176.300 -0.057 0.000 1.010 93 R CA -0.089 55.961 56.100 -0.084 0.000 1.126 93 R CB 0.074 30.370 30.300 -0.007 0.000 1.331 93 R HN 0.697 nan 8.270 nan 0.000 0.552 94 F N -0.359 119.562 119.950 -0.048 0.000 2.410 94 F HA 0.297 4.823 4.527 -0.000 0.000 0.334 94 F C 1.077 176.849 175.800 -0.047 0.000 1.134 94 F CA -0.141 57.807 58.000 -0.087 0.000 1.227 94 F CB 0.698 39.616 39.000 -0.136 0.000 1.194 94 F HN -0.157 nan 8.300 nan 0.000 0.571 95 T N -2.782 111.870 114.554 0.163 0.000 3.130 95 T HA 0.219 4.569 4.350 -0.000 0.000 0.288 95 T C -0.456 174.424 174.700 0.299 0.000 0.936 95 T CA 0.224 62.432 62.100 0.181 0.000 0.897 95 T CB -0.828 68.149 68.868 0.182 0.000 1.178 95 T HN 1.072 nan 8.240 nan 0.000 0.543 96 H N -0.334 118.851 119.070 0.192 0.000 3.087 96 H HA 0.608 5.164 4.556 -0.000 0.000 0.348 96 H C -2.183 173.170 175.328 0.043 0.000 1.092 96 H CA -0.710 55.400 56.048 0.102 0.000 1.285 96 H CB 1.258 31.054 29.762 0.057 0.000 1.875 96 H HN 0.071 nan 8.280 nan 0.000 0.512 97 N N 2.530 121.211 118.700 -0.031 0.000 2.609 97 N HA 0.150 4.889 4.740 -0.000 0.000 0.268 97 N C -0.141 175.280 175.510 -0.149 0.000 1.106 97 N CA -0.219 52.747 53.050 -0.140 0.000 0.823 97 N CB 1.860 40.215 38.487 -0.219 0.000 1.263 97 N HN 0.573 nan 8.380 nan 0.000 0.533 98 S N 3.485 119.141 115.700 -0.073 0.000 2.344 98 S HA -0.036 4.434 4.470 -0.000 0.000 0.217 98 S C -1.010 173.489 174.600 -0.168 0.000 1.033 98 S CA 1.246 59.392 58.200 -0.090 0.000 1.017 98 S CB -0.591 62.589 63.200 -0.034 0.000 0.941 98 S HN 0.533 nan 8.310 nan 0.000 0.430 99 P HA -0.182 nan 4.420 nan 0.000 0.219 99 P C 1.625 178.779 177.300 -0.243 0.000 1.159 99 P CA 1.033 64.041 63.100 -0.154 0.000 0.944 99 P CB -0.185 31.440 31.700 -0.125 0.000 0.792 100 L N -0.378 120.652 121.223 -0.321 0.000 2.043 100 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 100 L C 2.228 178.520 176.870 -0.963 0.000 1.075 100 L CA 1.911 56.453 54.840 -0.498 0.000 0.752 100 L CB -1.181 40.563 42.059 -0.524 0.000 0.891 100 L HN 0.019 nan 8.230 nan 0.000 0.432 101 E N -0.441 119.144 120.200 -1.024 0.000 2.017 101 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 101 E C 2.303 178.515 176.600 -0.646 0.000 0.997 101 E CA 1.756 57.393 56.400 -1.272 0.000 0.804 101 E CB -0.350 29.063 29.700 -0.479 0.000 0.757 101 E HN 0.522 nan 8.360 nan 0.000 0.448 102 I N 1.473 121.851 120.570 -0.320 0.000 2.143 102 I HA -0.380 3.790 4.170 -0.000 0.000 0.245 102 I C 2.639 178.692 176.117 -0.107 0.000 1.068 102 I CA 1.383 62.594 61.300 -0.149 0.000 1.326 102 I CB -0.444 37.490 38.000 -0.110 0.000 1.028 102 I HN 0.124 nan 8.210 nan 0.000 0.412 103 A N 1.008 123.738 122.820 -0.150 0.000 1.865 103 A HA -0.242 4.077 4.320 -0.000 0.000 0.217 103 A C 1.924 179.537 177.584 0.049 0.000 1.191 103 A CA 2.103 54.106 52.037 -0.058 0.000 0.623 103 A CB -1.252 17.703 19.000 -0.075 0.000 0.826 103 A HN 0.742 nan 8.150 nan 0.000 0.444 104 W N -0.415 120.880 121.300 -0.008 0.000 2.825 104 W HA 0.172 4.832 4.660 -0.000 0.000 0.243 104 W C 1.077 177.583 176.519 -0.022 0.000 1.293 104 W CA 1.101 58.434 57.345 -0.020 0.000 1.403 104 W CB -1.460 27.995 29.460 -0.008 0.000 1.134 104 W HN 0.112 nan 8.180 nan 0.000 0.666 105 T N 0.954 115.684 114.554 0.292 0.000 3.040 105 T HA 0.091 4.441 4.350 -0.000 0.000 0.252 105 T C 1.740 176.498 174.700 0.097 0.000 1.064 105 T CA 0.642 62.863 62.100 0.201 0.000 1.110 105 T CB 0.214 69.190 68.868 0.180 0.000 0.921 105 T HN -0.023 nan 8.240 nan 0.000 0.480 106 I N 0.607 121.217 120.570 0.067 0.000 2.494 106 I HA 0.053 4.223 4.170 -0.000 0.000 0.250 106 I C 2.472 178.608 176.117 0.032 0.000 1.112 106 I CA 0.590 61.913 61.300 0.038 0.000 1.438 106 I CB -1.210 36.802 38.000 0.021 0.000 1.111 106 I HN 0.067 nan 8.210 nan 0.000 0.431 107 V N 3.249 123.186 119.914 0.037 0.000 2.231 107 V HA -0.234 3.885 4.120 -0.000 0.000 0.250 107 V C -0.310 175.785 176.094 0.001 0.000 1.058 107 V CA 2.655 64.964 62.300 0.015 0.000 1.022 107 V CB -1.315 30.514 31.823 0.010 0.000 0.640 107 V HN 0.166 nan 8.190 nan 0.000 0.445 108 P HA -0.128 nan 4.420 nan 0.000 0.215 108 P C 1.812 179.112 177.300 0.000 0.000 1.153 108 P CA 1.809 64.900 63.100 -0.014 0.000 0.853 108 P CB -0.095 31.596 31.700 -0.014 0.000 0.788 109 I N -1.434 119.145 120.570 0.015 0.000 2.286 109 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 109 I C 2.141 178.268 176.117 0.016 0.000 1.115 109 I CA 1.248 62.558 61.300 0.017 0.000 1.392 109 I CB -0.605 37.408 38.000 0.022 0.000 1.065 109 I HN -0.159 nan 8.210 nan 0.000 0.418 110 V N 1.191 121.114 119.914 0.016 0.000 2.261 110 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 110 V C 2.344 178.454 176.094 0.027 0.000 1.047 110 V CA 1.829 64.142 62.300 0.021 0.000 1.015 110 V CB -0.403 31.432 31.823 0.021 0.000 0.642 110 V HN 0.297 nan 8.190 nan 0.000 0.446 111 I N -0.269 120.309 120.570 0.014 0.000 2.091 111 I HA -0.365 3.805 4.170 -0.000 0.000 0.240 111 I C 2.420 178.554 176.117 0.030 0.000 1.046 111 I CA 1.997 63.302 61.300 0.008 0.000 1.306 111 I CB -0.446 37.535 38.000 -0.032 0.000 1.018 111 I HN 0.274 nan 8.210 nan 0.000 0.404 112 L N -0.178 121.056 121.223 0.020 0.000 2.013 112 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 112 L C 2.608 179.505 176.870 0.044 0.000 1.073 112 L CA 1.318 56.177 54.840 0.031 0.000 0.753 112 L CB -0.836 41.234 42.059 0.018 0.000 0.890 112 L HN 0.124 nan 8.230 nan 0.000 0.432 113 V N 0.233 120.166 119.914 0.032 0.000 2.252 113 V HA -0.387 3.733 4.120 -0.000 0.000 0.249 113 V C 2.815 178.928 176.094 0.031 0.000 1.056 113 V CA 1.977 64.289 62.300 0.020 0.000 1.022 113 V CB -1.188 30.640 31.823 0.009 0.000 0.641 113 V HN 0.539 nan 8.190 nan 0.000 0.445 114 A N 0.345 123.213 122.820 0.079 0.000 1.873 114 A HA -0.330 3.990 4.320 -0.000 0.000 0.219 114 A C 2.132 179.896 177.584 0.301 0.000 1.269 114 A CA 2.819 54.965 52.037 0.183 0.000 0.671 114 A CB -0.932 18.220 19.000 0.252 0.000 0.842 114 A HN 0.513 nan 8.150 nan 0.000 0.460 115 I N -0.182 120.589 120.570 0.335 0.000 2.143 115 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 115 I C 2.672 178.934 176.117 0.241 0.000 1.068 115 I CA 1.556 63.105 61.300 0.414 0.000 1.326 115 I CB -0.763 37.387 38.000 0.250 0.000 1.028 115 I HN 0.452 nan 8.210 nan 0.000 0.412 116 G N 0.195 109.052 108.800 0.095 0.000 2.446 116 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.217 116 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.217 116 G C 1.863 176.708 174.900 -0.092 0.000 1.168 116 G CA 0.982 46.083 45.100 0.002 0.000 0.771 116 G HN 0.535 nan 8.290 nan 0.000 0.551 117 A N 0.549 123.247 122.820 -0.204 0.000 1.903 117 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 117 A C 2.049 179.325 177.584 -0.513 0.000 1.191 117 A CA 1.829 53.591 52.037 -0.458 0.000 0.638 117 A CB -0.602 17.900 19.000 -0.829 0.000 0.823 117 A HN 0.362 nan 8.150 nan 0.000 0.451 118 F N -1.019 118.942 119.950 0.019 0.000 2.797 118 F HA 0.190 4.717 4.527 -0.000 0.000 0.302 118 F C 2.464 178.272 175.800 0.013 0.000 1.130 118 F CA 0.742 58.730 58.000 -0.019 0.000 1.387 118 F CB -0.115 38.825 39.000 -0.101 0.000 1.107 118 F HN 0.239 nan 8.300 nan 0.000 0.577 119 S N -0.475 115.293 115.700 0.112 0.000 2.506 119 S HA 0.138 4.608 4.470 -0.000 0.000 0.230 119 S C 2.050 176.614 174.600 -0.060 0.000 1.066 119 S CA 0.071 58.315 58.200 0.074 0.000 0.940 119 S CB -0.177 63.087 63.200 0.107 0.000 0.818 119 S HN 0.235 nan 8.310 nan 0.000 0.518 120 L N 2.107 123.224 121.223 -0.176 0.000 1.990 120 L HA -0.073 4.267 4.340 -0.000 0.000 0.213 120 L C -0.885 175.662 176.870 -0.538 0.000 1.072 120 L CA 1.825 56.407 54.840 -0.429 0.000 0.755 120 L CB -1.756 39.996 42.059 -0.512 0.000 0.889 120 L HN 0.264 nan 8.230 nan 0.000 0.432 121 P HA -0.189 nan 4.420 nan 0.000 0.218 121 P C 1.905 179.170 177.300 -0.058 0.000 1.154 121 P CA 1.475 64.464 63.100 -0.184 0.000 0.872 121 P CB -0.043 31.598 31.700 -0.097 0.000 0.790 122 V N -1.007 118.889 119.914 -0.030 0.000 2.427 122 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 122 V C 2.428 178.564 176.094 0.070 0.000 1.051 122 V CA 1.267 63.587 62.300 0.033 0.000 1.048 122 V CB -1.174 30.683 31.823 0.056 0.000 0.666 122 V HN 0.044 nan 8.190 nan 0.000 0.456 123 L N -0.277 120.965 121.223 0.032 0.000 1.970 123 L HA -0.134 4.205 4.340 -0.000 0.000 0.212 123 L C 2.313 179.360 176.870 0.296 0.000 1.071 123 L CA 2.171 57.084 54.840 0.123 0.000 0.751 123 L CB -0.991 41.118 42.059 0.084 0.000 0.889 123 L HN 0.219 nan 8.230 nan 0.000 0.432 124 F N 0.276 120.260 119.950 0.056 0.000 2.091 124 F HA -0.283 4.244 4.527 -0.000 0.000 0.299 124 F C 2.622 178.469 175.800 0.079 0.000 1.103 124 F CA 1.541 59.572 58.000 0.052 0.000 1.228 124 F CB -1.747 37.270 39.000 0.028 0.000 0.984 124 F HN 0.398 nan 8.300 nan 0.000 0.477 125 N N 0.480 119.358 118.700 0.297 0.000 2.104 125 N HA -0.244 4.496 4.740 -0.000 0.000 0.190 125 N C 1.711 177.460 175.510 0.399 0.000 1.024 125 N CA 1.718 54.930 53.050 0.269 0.000 0.853 125 N CB -0.191 38.428 38.487 0.220 0.000 1.008 125 N HN 0.527 nan 8.380 nan 0.000 0.424 126 Q N -1.692 118.295 119.800 0.312 0.000 2.389 126 Q HA 0.044 4.384 4.340 -0.000 0.000 0.204 126 Q C 0.852 177.039 176.000 0.311 0.000 0.944 126 Q CA 0.598 56.587 55.803 0.310 0.000 0.908 126 Q CB 0.266 29.073 28.738 0.115 0.000 1.002 126 Q HN 0.354 nan 8.270 nan 0.000 0.493 127 Q N 0.646 120.595 119.800 0.249 0.000 2.194 127 Q HA 0.193 4.533 4.340 -0.000 0.000 0.214 127 Q C -0.605 175.463 176.000 0.112 0.000 0.838 127 Q CA 0.187 56.098 55.803 0.179 0.000 0.972 127 Q CB 1.190 30.011 28.738 0.139 0.000 1.131 127 Q HN 0.469 nan 8.270 nan 0.000 0.498 128 E N 1.182 121.447 120.200 0.108 0.000 2.073 128 E HA 0.315 4.664 4.350 -0.000 0.000 0.269 128 E C -0.880 175.674 176.600 -0.076 0.000 0.917 128 E CA -0.298 56.095 56.400 -0.012 0.000 0.757 128 E CB 0.556 30.226 29.700 -0.051 0.000 1.111 128 E HN 0.090 nan 8.360 nan 0.000 0.410 129 I N 7.208 127.725 120.570 -0.088 0.000 2.325 129 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 129 I C -1.541 174.422 176.117 -0.256 0.000 1.019 129 I CA -1.844 59.355 61.300 -0.168 0.000 1.302 129 I CB 0.796 38.793 38.000 -0.006 0.000 1.401 129 I HN 0.490 nan 8.210 nan 0.000 0.485 130 P HA 0.104 nan 4.420 nan 0.000 0.271 130 P C -0.789 176.384 177.300 -0.211 0.000 1.244 130 P CA -0.466 62.403 63.100 -0.384 0.000 0.793 130 P CB 0.423 31.759 31.700 -0.607 0.000 0.984 131 E N -0.223 119.877 120.200 -0.168 0.000 2.480 131 E HA 0.316 4.666 4.350 -0.000 0.000 0.258 131 E C 0.278 176.825 176.600 -0.088 0.000 0.984 131 E CA 0.141 56.479 56.400 -0.104 0.000 0.930 131 E CB -0.272 29.375 29.700 -0.089 0.000 0.936 131 E HN 0.480 nan 8.360 nan 0.000 0.466 132 A N 2.903 125.693 122.820 -0.050 0.000 2.332 132 A HA 0.268 4.588 4.320 -0.000 0.000 0.258 132 A C 0.193 177.768 177.584 -0.015 0.000 1.087 132 A CA -0.408 51.612 52.037 -0.027 0.000 0.802 132 A CB 0.485 19.482 19.000 -0.006 0.000 1.042 132 A HN 0.603 nan 8.150 nan 0.000 0.489 133 D N -0.916 119.478 120.400 -0.010 0.000 2.489 133 D HA 0.298 4.938 4.640 -0.000 0.000 0.231 133 D C -0.337 175.990 176.300 0.046 0.000 1.114 133 D CA 0.689 54.695 54.000 0.010 0.000 0.842 133 D CB 1.015 41.810 40.800 -0.008 0.000 1.133 133 D HN 0.213 nan 8.370 nan 0.000 0.506 134 V N -0.506 119.425 119.914 0.028 0.000 3.216 134 V HA 0.550 4.670 4.120 -0.000 0.000 0.302 134 V C -0.880 175.236 176.094 0.035 0.000 1.286 134 V CA -0.623 61.723 62.300 0.075 0.000 1.048 134 V CB 2.643 34.493 31.823 0.047 0.000 1.081 134 V HN -0.172 nan 8.190 nan 0.000 0.442 135 T N 1.401 115.982 114.554 0.045 0.000 3.348 135 T HA 0.475 4.825 4.350 -0.000 0.000 0.328 135 T C -0.759 173.882 174.700 -0.099 0.000 0.913 135 T CA -0.245 61.848 62.100 -0.012 0.000 1.043 135 T CB 1.256 70.135 68.868 0.018 0.000 1.021 135 T HN 0.414 nan 8.240 nan 0.000 0.461 136 V N 2.633 122.429 119.914 -0.197 0.000 3.109 136 V HA 0.643 4.763 4.120 -0.000 0.000 0.317 136 V C 0.169 176.118 176.094 -0.241 0.000 1.074 136 V CA -0.979 61.112 62.300 -0.349 0.000 1.033 136 V CB 1.992 33.553 31.823 -0.437 0.000 1.111 136 V HN 0.683 nan 8.190 nan 0.000 0.458 137 K N 1.226 121.480 120.400 -0.243 0.000 2.535 137 K HA 0.585 4.905 4.320 -0.000 0.000 0.253 137 K C -1.745 174.651 176.600 -0.340 0.000 0.953 137 K CA -0.418 55.734 56.287 -0.225 0.000 0.863 137 K CB 1.761 34.180 32.500 -0.135 0.000 1.111 137 K HN 0.476 nan 8.250 nan 0.000 0.431 138 V N 3.593 123.227 119.914 -0.466 0.000 2.383 138 V HA 0.304 4.424 4.120 -0.000 0.000 0.275 138 V C -0.281 175.596 176.094 -0.362 0.000 1.036 138 V CA -0.328 61.585 62.300 -0.644 0.000 0.889 138 V CB 1.462 32.655 31.823 -1.050 0.000 0.985 138 V HN 0.789 nan 8.190 nan 0.000 0.459 139 T N 4.007 118.391 114.554 -0.283 0.000 2.892 139 T HA 0.447 4.797 4.350 -0.000 0.000 0.311 139 T C 0.387 174.750 174.700 -0.560 0.000 1.033 139 T CA -0.397 61.484 62.100 -0.364 0.000 0.991 139 T CB 1.212 69.830 68.868 -0.417 0.000 0.981 139 T HN 0.890 nan 8.240 nan 0.000 0.457 140 G N 2.560 111.038 108.800 -0.538 0.000 2.358 140 G HA2 0.492 4.452 3.960 -0.000 0.000 0.273 140 G HA3 0.492 4.452 3.960 -0.000 0.000 0.273 140 G C -1.036 173.072 174.900 -1.319 0.000 1.215 140 G CA -0.118 44.320 45.100 -1.104 0.000 0.910 140 G HN 0.607 nan 8.290 nan 0.000 0.467 141 Y N 0.526 120.080 120.300 -1.243 0.000 2.409 141 Y HA 0.279 4.829 4.550 -0.000 0.000 0.339 141 Y C 0.972 176.111 175.900 -1.268 0.000 1.033 141 Y CA -0.737 56.661 58.100 -1.170 0.000 1.094 141 Y CB 1.646 39.056 38.460 -1.750 0.000 1.210 141 Y HN 0.469 nan 8.280 nan 0.000 0.456 142 Q N 3.726 123.102 119.800 -0.708 0.000 2.362 142 Q HA -0.155 4.185 4.340 -0.000 0.000 0.305 142 Q C -0.970 174.607 176.000 -0.704 0.000 1.120 142 Q CA 0.899 56.147 55.803 -0.925 0.000 1.011 142 Q CB 0.048 27.936 28.738 -1.417 0.000 1.048 142 Q HN 0.767 nan 8.270 nan 0.000 0.386 143 W N 1.642 122.815 121.300 -0.212 0.000 2.721 143 W HA -0.241 4.419 4.660 -0.000 0.000 0.312 143 W C -0.799 175.700 176.519 -0.034 0.000 1.216 143 W CA 0.530 57.850 57.345 -0.043 0.000 0.575 143 W CB -3.276 26.248 29.460 0.108 0.000 2.283 143 W HN 0.776 nan 8.180 nan 0.000 1.200 144 Y N -4.894 115.227 120.300 -0.299 0.000 2.851 144 Y HA 0.648 5.198 4.550 -0.000 0.000 0.359 144 Y C -0.876 174.742 175.900 -0.470 0.000 1.231 144 Y CA -2.864 54.976 58.100 -0.433 0.000 1.106 144 Y CB 0.122 38.049 38.460 -0.887 0.000 1.409 144 Y HN -0.145 nan 8.280 nan 0.000 0.454 145 W N 0.192 121.556 121.300 0.106 0.000 2.719 145 W HA 0.774 5.434 4.660 -0.000 0.000 0.352 145 W C -0.178 176.436 176.519 0.159 0.000 1.085 145 W CA -1.127 56.236 57.345 0.030 0.000 1.187 145 W CB 2.583 32.079 29.460 0.060 0.000 1.417 145 W HN 0.903 nan 8.180 nan 0.000 0.557 146 G N 1.258 110.233 108.800 0.292 0.000 2.609 146 G HA2 0.616 4.575 3.960 -0.000 0.000 0.308 146 G HA3 0.616 4.575 3.960 -0.000 0.000 0.308 146 G C -2.255 172.531 174.900 -0.190 0.000 1.369 146 G CA -0.473 44.763 45.100 0.227 0.000 0.958 146 G HN 0.327 nan 8.290 nan 0.000 0.499 147 Y N 0.599 120.783 120.300 -0.193 0.000 2.409 147 Y HA 0.573 5.123 4.550 -0.000 0.000 0.339 147 Y C 0.558 176.231 175.900 -0.379 0.000 1.033 147 Y CA -0.642 57.248 58.100 -0.351 0.000 1.094 147 Y CB 2.377 40.573 38.460 -0.440 0.000 1.210 147 Y HN 0.435 nan 8.280 nan 0.000 0.456 148 E N 2.030 122.200 120.200 -0.051 0.000 2.275 148 E HA 0.309 4.659 4.350 -0.000 0.000 0.270 148 E C -1.879 174.806 176.600 0.141 0.000 0.882 148 E CA -0.946 55.498 56.400 0.072 0.000 0.758 148 E CB 1.838 31.546 29.700 0.014 0.000 1.195 148 E HN 0.469 nan 8.360 nan 0.000 0.419 149 Y N 2.049 122.427 120.300 0.129 0.000 2.854 149 Y HA 0.247 4.797 4.550 -0.000 0.000 0.330 149 Y C -1.919 174.053 175.900 0.120 0.000 1.037 149 Y CA -2.761 55.441 58.100 0.170 0.000 1.263 149 Y CB 0.626 39.257 38.460 0.286 0.000 1.120 149 Y HN 0.455 nan 8.280 nan 0.000 0.532 150 P HA -0.180 nan 4.420 nan 0.000 0.217 150 P C 0.899 178.272 177.300 0.122 0.000 1.151 150 P CA 1.715 64.888 63.100 0.121 0.000 0.849 150 P CB 0.573 32.314 31.700 0.068 0.000 0.787 151 D N -0.866 119.622 120.400 0.146 0.000 2.123 151 D HA -0.095 4.544 4.640 -0.000 0.000 0.200 151 D C 1.411 177.778 176.300 0.113 0.000 0.976 151 D CA 1.035 55.106 54.000 0.118 0.000 0.831 151 D CB -0.342 40.533 40.800 0.125 0.000 0.974 151 D HN 0.256 nan 8.370 nan 0.000 0.469 152 E N 0.556 120.848 120.200 0.154 0.000 2.463 152 E HA 0.010 4.360 4.350 -0.000 0.000 0.193 152 E C 0.014 176.660 176.600 0.076 0.000 1.041 152 E CA -0.133 56.323 56.400 0.093 0.000 0.879 152 E CB 0.186 29.930 29.700 0.073 0.000 0.997 152 E HN 0.374 nan 8.360 nan 0.000 0.478 153 E N 0.386 120.650 120.200 0.105 0.000 2.389 153 E HA -0.212 4.138 4.350 -0.000 0.000 0.243 153 E C -0.955 175.716 176.600 0.118 0.000 1.154 153 E CA 0.091 56.548 56.400 0.095 0.000 0.723 153 E CB -1.261 28.473 29.700 0.056 0.000 1.261 153 E HN 0.263 nan 8.360 nan 0.000 0.390 154 I N 0.563 121.239 120.570 0.176 0.000 2.433 154 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 154 I C -0.217 176.078 176.117 0.297 0.000 1.001 154 I CA -0.517 60.930 61.300 0.245 0.000 1.119 154 I CB 2.216 40.316 38.000 0.167 0.000 1.289 154 I HN -0.059 nan 8.210 nan 0.000 0.438 155 S N 6.009 121.864 115.700 0.258 0.000 2.668 155 S HA 0.756 5.226 4.470 -0.000 0.000 0.277 155 S C -0.860 173.682 174.600 -0.097 0.000 1.170 155 S CA -0.683 57.547 58.200 0.049 0.000 0.994 155 S CB 1.171 64.406 63.200 0.058 0.000 1.051 155 S HN 0.530 nan 8.310 nan 0.000 0.484 156 F N -0.090 119.717 119.950 -0.239 0.000 2.754 156 F HA 0.832 5.359 4.527 -0.000 0.000 0.320 156 F C -0.854 174.982 175.800 0.060 0.000 1.156 156 F CA -1.184 56.597 58.000 -0.365 0.000 0.950 156 F CB 0.942 39.410 39.000 -0.886 0.000 1.388 156 F HN 0.342 nan 8.300 nan 0.000 0.485 157 E N 0.193 120.601 120.200 0.345 0.000 2.288 157 E HA 0.536 4.886 4.350 -0.000 0.000 0.268 157 E C -1.644 175.301 176.600 0.574 0.000 0.885 157 E CA -1.235 55.400 56.400 0.392 0.000 0.767 157 E CB 2.312 32.175 29.700 0.272 0.000 1.220 157 E HN 0.623 nan 8.360 nan 0.000 0.427 158 S N 2.001 118.048 115.700 0.578 0.000 2.473 158 S HA 0.611 5.081 4.470 -0.000 0.000 0.307 158 S C -1.699 173.180 174.600 0.466 0.000 1.094 158 S CA -0.415 58.140 58.200 0.592 0.000 1.070 158 S CB 0.361 63.969 63.200 0.680 0.000 1.019 158 S HN 0.406 nan 8.310 nan 0.000 0.480 159 Y N 2.009 122.511 120.300 0.337 0.000 2.553 159 Y HA 0.439 4.988 4.550 -0.000 0.000 0.347 159 Y C 0.311 176.344 175.900 0.221 0.000 1.019 159 Y CA -1.044 57.222 58.100 0.277 0.000 1.032 159 Y CB 1.659 40.229 38.460 0.183 0.000 1.284 159 Y HN 0.714 nan 8.280 nan 0.000 0.466 160 M N 2.084 121.888 119.600 0.340 0.000 2.219 160 M HA 0.168 4.647 4.480 -0.000 0.000 0.307 160 M C 0.435 176.850 176.300 0.192 0.000 1.116 160 M CA 0.749 56.156 55.300 0.179 0.000 1.181 160 M CB 0.387 33.045 32.600 0.097 0.000 1.410 160 M HN 0.852 nan 8.290 nan 0.000 0.454 161 I N 1.386 122.046 120.570 0.149 0.000 3.059 161 I HA -0.010 4.160 4.170 -0.000 0.000 0.270 161 I C 1.782 178.027 176.117 0.213 0.000 1.238 161 I CA 0.757 62.173 61.300 0.195 0.000 1.478 161 I CB -0.442 37.691 38.000 0.221 0.000 1.097 161 I HN 0.948 nan 8.210 nan 0.000 0.455 162 G N 0.203 109.153 108.800 0.249 0.000 2.985 162 G HA2 0.005 3.965 3.960 -0.000 0.000 0.209 162 G HA3 0.005 3.965 3.960 -0.000 0.000 0.209 162 G C 0.552 175.520 174.900 0.113 0.000 1.165 162 G CA -0.175 45.081 45.100 0.259 0.000 0.776 162 G HN 0.264 nan 8.290 nan 0.000 0.541 163 S N 1.576 117.350 115.700 0.124 0.000 2.560 163 S HA 0.155 4.625 4.470 -0.000 0.000 0.284 163 S C -1.354 173.295 174.600 0.082 0.000 1.327 163 S CA -0.720 57.560 58.200 0.135 0.000 1.055 163 S CB 1.532 64.902 63.200 0.284 0.000 0.868 163 S HN 0.012 nan 8.310 nan 0.000 0.506 164 P HA -0.118 nan 4.420 nan 0.000 0.222 164 P C 1.080 178.393 177.300 0.022 0.000 1.142 164 P CA 1.013 64.139 63.100 0.042 0.000 0.788 164 P CB -0.098 31.633 31.700 0.052 0.000 0.767 165 A N -0.502 122.321 122.820 0.005 0.000 2.125 165 A HA -0.120 4.199 4.320 -0.000 0.000 0.219 165 A C 1.835 179.331 177.584 -0.148 0.000 1.156 165 A CA 2.077 54.026 52.037 -0.146 0.000 0.671 165 A CB -1.347 17.402 19.000 -0.417 0.000 0.794 165 A HN 0.365 nan 8.150 nan 0.000 0.459 166 T N -6.593 107.929 114.554 -0.053 0.000 3.170 166 T HA 0.488 4.838 4.350 -0.000 0.000 0.288 166 T C 1.086 175.787 174.700 0.002 0.000 0.992 166 T CA 0.871 62.958 62.100 -0.022 0.000 0.909 166 T CB 0.431 69.312 68.868 0.023 0.000 1.133 166 T HN 1.578 nan 8.240 nan 0.000 0.530 167 G N 0.162 108.961 108.800 -0.000 0.000 2.307 167 G HA2 0.029 3.989 3.960 -0.000 0.000 0.210 167 G HA3 0.029 3.989 3.960 -0.000 0.000 0.210 167 G C 0.483 175.386 174.900 0.005 0.000 1.005 167 G CA -0.204 44.897 45.100 0.003 0.000 0.634 167 G HN 1.036 nan 8.290 nan 0.000 0.496 168 G N -0.590 108.219 108.800 0.014 0.000 2.552 168 G HA2 0.530 4.490 3.960 -0.000 0.000 0.318 168 G HA3 0.530 4.490 3.960 -0.000 0.000 0.318 168 G C -0.494 174.403 174.900 -0.004 0.000 1.240 168 G CA 0.205 45.310 45.100 0.008 0.000 1.002 168 G HN 0.065 nan 8.290 nan 0.000 0.493 169 D N 0.557 120.943 120.400 -0.025 0.000 2.772 169 D HA 0.136 4.776 4.640 -0.000 0.000 0.272 169 D C 0.134 176.352 176.300 -0.136 0.000 1.314 169 D CA -0.462 53.501 54.000 -0.061 0.000 0.835 169 D CB 0.157 40.927 40.800 -0.050 0.000 1.080 169 D HN 0.321 nan 8.370 nan 0.000 0.482 170 N N 1.545 120.162 118.700 -0.138 0.000 2.747 170 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 170 N C -0.249 175.233 175.510 -0.046 0.000 1.107 170 N CA 0.821 53.670 53.050 -0.334 0.000 0.707 170 N CB -0.929 36.880 38.487 -1.130 0.000 1.054 170 N HN 0.585 nan 8.380 nan 0.000 0.555 171 R N -2.337 118.269 120.500 0.177 0.000 2.710 171 R HA 0.590 4.930 4.340 -0.000 0.000 0.270 171 R C -0.499 175.615 176.300 -0.310 0.000 1.021 171 R CA -1.052 55.102 56.100 0.089 0.000 0.889 171 R CB 0.712 31.010 30.300 -0.003 0.000 1.243 171 R HN -0.066 nan 8.270 nan 0.000 0.464 172 M N 2.348 121.621 119.600 -0.545 0.000 2.239 172 M HA 0.225 4.705 4.480 -0.000 0.000 0.348 172 M C -0.784 175.348 176.300 -0.279 0.000 1.239 172 M CA 0.943 55.887 55.300 -0.594 0.000 1.114 172 M CB 0.795 33.126 32.600 -0.449 0.000 1.641 172 M HN 0.822 nan 8.290 nan 0.000 0.453 173 S N 4.351 119.911 115.700 -0.232 0.000 2.550 173 S HA 0.666 5.136 4.470 -0.000 0.000 0.270 173 S C -2.573 171.965 174.600 -0.104 0.000 1.145 173 S CA -1.166 56.957 58.200 -0.129 0.000 0.852 173 S CB 1.411 64.556 63.200 -0.093 0.000 1.119 173 S HN 0.503 nan 8.310 nan 0.000 0.465 174 P HA -0.208 nan 4.420 nan 0.000 0.216 174 P C 1.083 178.359 177.300 -0.041 0.000 1.167 174 P CA 1.930 65.002 63.100 -0.048 0.000 0.914 174 P CB -0.095 31.585 31.700 -0.033 0.000 0.793 175 E N -0.540 119.639 120.200 -0.035 0.000 2.045 175 E HA -0.187 4.163 4.350 -0.000 0.000 0.212 175 E C 2.088 178.676 176.600 -0.021 0.000 1.039 175 E CA 1.475 57.862 56.400 -0.021 0.000 0.860 175 E CB -1.685 28.005 29.700 -0.017 0.000 0.776 175 E HN -0.022 nan 8.360 nan 0.000 0.467 176 V N 0.924 120.809 119.914 -0.048 0.000 2.231 176 V HA -0.375 3.745 4.120 -0.000 0.000 0.250 176 V C 2.342 178.409 176.094 -0.045 0.000 1.058 176 V CA 2.404 64.670 62.300 -0.057 0.000 1.022 176 V CB -0.645 31.061 31.823 -0.196 0.000 0.640 176 V HN 0.328 nan 8.190 nan 0.000 0.445 177 E N 0.030 120.178 120.200 -0.087 0.000 2.055 177 E HA -0.367 3.983 4.350 -0.000 0.000 0.209 177 E C 2.409 179.013 176.600 0.006 0.000 1.036 177 E CA 2.386 58.759 56.400 -0.045 0.000 0.849 177 E CB -0.296 29.373 29.700 -0.050 0.000 0.767 177 E HN 0.844 nan 8.360 nan 0.000 0.461 178 Q N 0.073 119.874 119.800 0.001 0.000 2.096 178 Q HA -0.284 4.056 4.340 -0.000 0.000 0.204 178 Q C 2.163 178.184 176.000 0.035 0.000 0.982 178 Q CA 1.694 57.506 55.803 0.015 0.000 0.850 178 Q CB -0.408 28.333 28.738 0.006 0.000 0.901 178 Q HN 0.397 nan 8.270 nan 0.000 0.422 179 Q N 0.590 120.416 119.800 0.042 0.000 2.112 179 Q HA -0.140 4.200 4.340 -0.000 0.000 0.206 179 Q C 2.319 178.381 176.000 0.104 0.000 0.987 179 Q CA 1.831 57.675 55.803 0.068 0.000 0.858 179 Q CB -0.165 28.618 28.738 0.074 0.000 0.905 179 Q HN 0.507 nan 8.270 nan 0.000 0.420 180 L N -0.054 121.246 121.223 0.130 0.000 2.093 180 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 180 L C 2.280 179.241 176.870 0.152 0.000 1.085 180 L CA 0.757 55.718 54.840 0.202 0.000 0.755 180 L CB -0.406 41.786 42.059 0.221 0.000 0.904 180 L HN 0.216 nan 8.230 nan 0.000 0.435 181 I N -0.479 120.145 120.570 0.091 0.000 2.226 181 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 181 I C 2.580 178.712 176.117 0.026 0.000 1.100 181 I CA 0.984 62.316 61.300 0.054 0.000 1.374 181 I CB -0.275 37.746 38.000 0.035 0.000 1.057 181 I HN 0.226 nan 8.210 nan 0.000 0.413 182 E N 0.936 121.155 120.200 0.031 0.000 2.150 182 E HA -0.148 4.201 4.350 -0.000 0.000 0.193 182 E C 2.301 178.898 176.600 -0.005 0.000 0.985 182 E CA 1.262 57.670 56.400 0.013 0.000 0.814 182 E CB -0.253 29.460 29.700 0.021 0.000 0.752 182 E HN 0.487 nan 8.360 nan 0.000 0.466 183 A N -0.054 122.775 122.820 0.015 0.000 1.858 183 A HA 0.007 4.326 4.320 -0.000 0.000 0.216 183 A C 1.856 179.292 177.584 -0.247 0.000 1.190 183 A CA 2.374 54.387 52.037 -0.040 0.000 0.617 183 A CB -0.370 18.705 19.000 0.125 0.000 0.827 183 A HN 0.361 nan 8.150 nan 0.000 0.443 184 G N -4.298 104.334 108.800 -0.280 0.000 2.456 184 G HA2 0.035 3.994 3.960 -0.000 0.000 0.208 184 G HA3 0.035 3.994 3.960 -0.000 0.000 0.208 184 G C -0.149 174.540 174.900 -0.352 0.000 1.004 184 G CA -0.025 44.875 45.100 -0.334 0.000 0.791 184 G HN 0.319 nan 8.290 nan 0.000 0.537 185 Y N 0.997 121.344 120.300 0.078 0.000 2.679 185 Y HA 0.833 5.382 4.550 -0.000 0.000 0.331 185 Y C 0.844 176.793 175.900 0.082 0.000 1.183 185 Y CA -1.136 57.025 58.100 0.101 0.000 1.290 185 Y CB 1.385 39.938 38.460 0.154 0.000 1.489 185 Y HN 0.084 nan 8.280 nan 0.000 0.583 186 S N -0.581 115.295 115.700 0.293 0.000 2.570 186 S HA 0.349 4.819 4.470 -0.000 0.000 0.286 186 S C 0.787 175.477 174.600 0.150 0.000 1.099 186 S CA -1.046 57.255 58.200 0.168 0.000 0.913 186 S CB 2.151 65.427 63.200 0.127 0.000 1.085 186 S HN 0.663 nan 8.310 nan 0.000 0.480 187 R N 1.534 122.093 120.500 0.099 0.000 2.196 187 R HA -0.246 4.094 4.340 -0.000 0.000 0.259 187 R C 0.577 176.935 176.300 0.097 0.000 1.154 187 R CA 2.491 58.633 56.100 0.069 0.000 0.976 187 R CB -0.408 29.911 30.300 0.032 0.000 0.888 187 R HN 0.695 nan 8.270 nan 0.000 0.453 188 D N -0.309 120.152 120.400 0.101 0.000 2.363 188 D HA -0.091 4.549 4.640 -0.000 0.000 0.220 188 D C 0.405 176.780 176.300 0.125 0.000 0.994 188 D CA 0.789 54.852 54.000 0.105 0.000 0.890 188 D CB 0.075 40.923 40.800 0.080 0.000 0.906 188 D HN 0.571 nan 8.370 nan 0.000 0.530 189 E N -0.027 120.258 120.200 0.142 0.000 2.437 189 E HA 0.021 4.371 4.350 -0.000 0.000 0.195 189 E C 0.997 177.612 176.600 0.025 0.000 1.029 189 E CA -0.510 55.945 56.400 0.091 0.000 0.948 189 E CB 0.037 29.828 29.700 0.151 0.000 1.082 189 E HN 0.036 nan 8.360 nan 0.000 0.456 190 F N 1.828 121.753 119.950 -0.041 0.000 2.039 190 F HA -0.295 4.231 4.527 -0.000 0.000 0.296 190 F C 1.438 177.190 175.800 -0.080 0.000 1.119 190 F CA 1.786 59.762 58.000 -0.039 0.000 1.211 190 F CB -0.363 38.633 39.000 -0.006 0.000 0.956 190 F HN 0.042 nan 8.300 nan 0.000 0.496 191 L N -0.377 120.548 121.223 -0.496 0.000 2.610 191 L HA -0.060 4.280 4.340 -0.000 0.000 0.232 191 L C 1.842 178.427 176.870 -0.475 0.000 1.149 191 L CA 0.207 54.661 54.840 -0.643 0.000 0.872 191 L CB -0.380 41.444 42.059 -0.391 0.000 0.992 191 L HN 0.275 nan 8.230 nan 0.000 0.447 192 L N -0.877 120.004 121.223 -0.570 0.000 2.575 192 L HA 0.305 4.645 4.340 -0.000 0.000 0.228 192 L C 1.251 177.299 176.870 -1.369 0.000 1.075 192 L CA -0.244 54.004 54.840 -0.986 0.000 0.867 192 L CB 0.071 41.339 42.059 -1.319 0.000 1.097 192 L HN 0.064 nan 8.230 nan 0.000 0.485 193 A N 0.088 122.332 122.820 -0.960 0.000 2.363 193 A HA 0.475 4.795 4.320 -0.000 0.000 0.270 193 A C 0.082 177.561 177.584 -0.174 0.000 1.121 193 A CA 0.133 51.788 52.037 -0.637 0.000 0.800 193 A CB 0.493 19.035 19.000 -0.764 0.000 1.052 193 A HN 0.064 nan 8.150 nan 0.000 0.493 194 T N -0.352 114.233 114.554 0.052 0.000 2.948 194 T HA 0.389 4.739 4.350 -0.000 0.000 0.285 194 T C 1.088 175.968 174.700 0.299 0.000 1.019 194 T CA 0.225 62.451 62.100 0.211 0.000 1.013 194 T CB 0.928 69.962 68.868 0.276 0.000 1.117 194 T HN 0.748 nan 8.240 nan 0.000 0.533 195 D N 0.386 120.972 120.400 0.310 0.000 2.183 195 D HA 0.048 4.688 4.640 -0.000 0.000 0.203 195 D C 0.384 176.856 176.300 0.287 0.000 0.969 195 D CA 0.851 55.020 54.000 0.282 0.000 0.842 195 D CB -0.194 40.752 40.800 0.244 0.000 0.957 195 D HN 0.412 nan 8.370 nan 0.000 0.484 196 T N -0.004 114.751 114.554 0.335 0.000 2.848 196 T HA 0.734 5.083 4.350 -0.000 0.000 0.285 196 T C -0.724 174.161 174.700 0.309 0.000 0.995 196 T CA -0.629 61.663 62.100 0.319 0.000 0.970 196 T CB 1.876 70.999 68.868 0.424 0.000 0.976 196 T HN 0.303 nan 8.240 nan 0.000 0.441 197 A N 3.350 126.291 122.820 0.202 0.000 2.340 197 A HA 0.814 5.133 4.320 -0.000 0.000 0.331 197 A C -0.093 177.512 177.584 0.034 0.000 1.140 197 A CA -0.896 51.227 52.037 0.144 0.000 0.801 197 A CB 1.080 20.163 19.000 0.139 0.000 1.234 197 A HN 0.925 nan 8.150 nan 0.000 0.469 198 M N 3.949 123.531 119.600 -0.031 0.000 2.105 198 M HA 0.453 4.932 4.480 -0.000 0.000 0.350 198 M C -0.375 175.888 176.300 -0.061 0.000 1.308 198 M CA -0.476 54.790 55.300 -0.057 0.000 1.108 198 M CB 0.275 32.709 32.600 -0.277 0.000 1.622 198 M HN 0.737 nan 8.290 nan 0.000 0.468 199 V N 5.132 124.873 119.914 -0.289 0.000 2.686 199 V HA 0.819 4.938 4.120 -0.000 0.000 0.295 199 V C -0.861 175.150 176.094 -0.139 0.000 1.057 199 V CA -0.323 61.741 62.300 -0.394 0.000 1.012 199 V CB 1.683 32.907 31.823 -0.998 0.000 1.006 199 V HN 0.765 nan 8.190 nan 0.000 0.477 200 V N 5.024 124.844 119.914 -0.157 0.000 2.969 200 V HA 0.477 4.597 4.120 -0.000 0.000 0.304 200 V C -2.685 173.234 176.094 -0.291 0.000 1.192 200 V CA -1.230 60.916 62.300 -0.257 0.000 0.962 200 V CB 2.954 34.736 31.823 -0.068 0.000 1.045 200 V HN 0.955 nan 8.190 nan 0.000 0.428 201 P HA 0.167 nan 4.420 nan 0.000 0.276 201 P C -0.130 177.083 177.300 -0.144 0.000 1.243 201 P CA 0.242 63.169 63.100 -0.289 0.000 0.768 201 P CB 1.208 32.704 31.700 -0.340 0.000 0.856 202 V N 0.624 120.508 119.914 -0.049 0.000 2.963 202 V HA 0.142 4.262 4.120 -0.000 0.000 0.306 202 V C 1.046 177.121 176.094 -0.031 0.000 1.077 202 V CA -0.062 62.227 62.300 -0.020 0.000 1.124 202 V CB -0.523 31.316 31.823 0.026 0.000 0.987 202 V HN 0.701 nan 8.190 nan 0.000 0.487 203 N N -0.360 118.324 118.700 -0.028 0.000 2.936 203 N HA -0.153 4.587 4.740 -0.000 0.000 0.236 203 N C -0.108 175.380 175.510 -0.037 0.000 0.930 203 N CA 1.597 54.636 53.050 -0.019 0.000 0.966 203 N CB -0.827 37.661 38.487 0.001 0.000 1.090 203 N HN 0.860 nan 8.380 nan 0.000 0.592 204 K N 1.197 121.547 120.400 -0.085 0.000 2.138 204 K HA 0.368 4.688 4.320 -0.000 0.000 0.263 204 K C 0.081 176.585 176.600 -0.161 0.000 0.965 204 K CA -0.186 56.040 56.287 -0.101 0.000 0.868 204 K CB 1.070 33.500 32.500 -0.117 0.000 1.083 204 K HN -0.098 nan 8.250 nan 0.000 0.443 205 T N 2.110 116.606 114.554 -0.097 0.000 2.727 205 T HA 0.205 4.554 4.350 -0.000 0.000 0.295 205 T C 0.043 174.663 174.700 -0.134 0.000 0.915 205 T CA -0.371 61.697 62.100 -0.054 0.000 1.066 205 T CB 0.183 69.046 68.868 -0.008 0.000 0.891 205 T HN 0.120 nan 8.240 nan 0.000 0.516 206 V N 4.906 124.640 119.914 -0.300 0.000 2.398 206 V HA 0.393 4.513 4.120 -0.000 0.000 0.286 206 V C 0.149 176.246 176.094 0.004 0.000 1.026 206 V CA -0.853 61.299 62.300 -0.247 0.000 0.868 206 V CB 1.803 33.296 31.823 -0.549 0.000 0.982 206 V HN 0.587 nan 8.190 nan 0.000 0.443 207 V N 5.689 125.627 119.914 0.041 0.000 2.370 207 V HA 0.381 4.501 4.120 -0.000 0.000 0.279 207 V C -0.070 176.050 176.094 0.042 0.000 1.029 207 V CA -0.429 61.929 62.300 0.097 0.000 0.870 207 V CB 1.814 33.674 31.823 0.062 0.000 0.984 207 V HN 0.644 nan 8.190 nan 0.000 0.451 208 V N 5.594 125.541 119.914 0.055 0.000 2.370 208 V HA 0.375 4.495 4.120 -0.000 0.000 0.279 208 V C 0.054 176.094 176.094 -0.091 0.000 1.029 208 V CA -0.520 61.728 62.300 -0.087 0.000 0.870 208 V CB 1.508 33.217 31.823 -0.192 0.000 0.984 208 V HN 0.961 nan 8.190 nan 0.000 0.451 209 Q N 4.232 123.954 119.800 -0.130 0.000 2.278 209 Q HA 0.617 4.957 4.340 -0.000 0.000 0.257 209 Q C -1.379 174.524 176.000 -0.163 0.000 0.928 209 Q CA -0.344 55.397 55.803 -0.103 0.000 0.932 209 Q CB 1.772 30.461 28.738 -0.082 0.000 1.221 209 Q HN 0.583 nan 8.270 nan 0.000 0.434 210 V N 3.898 123.739 119.914 -0.122 0.000 2.581 210 V HA 0.637 4.757 4.120 -0.000 0.000 0.303 210 V C -0.166 175.878 176.094 -0.082 0.000 1.041 210 V CA -0.375 61.846 62.300 -0.132 0.000 0.907 210 V CB 2.007 33.795 31.823 -0.058 0.000 0.994 210 V HN 1.024 nan 8.190 nan 0.000 0.442 211 T N 1.484 115.979 114.554 -0.097 0.000 2.681 211 T HA 0.799 5.148 4.350 -0.000 0.000 0.296 211 T C -0.269 174.363 174.700 -0.113 0.000 1.157 211 T CA -0.420 61.624 62.100 -0.092 0.000 1.025 211 T CB 2.072 70.872 68.868 -0.113 0.000 1.441 211 T HN 1.041 nan 8.240 nan 0.000 0.504 212 G N -0.954 107.764 108.800 -0.137 0.000 2.667 212 G HA2 0.620 4.580 3.960 -0.000 0.000 0.298 212 G HA3 0.620 4.580 3.960 -0.000 0.000 0.298 212 G C 0.343 175.099 174.900 -0.240 0.000 1.377 212 G CA -0.039 44.960 45.100 -0.168 0.000 0.964 212 G HN 0.812 nan 8.290 nan 0.000 0.493 213 A N 0.567 123.160 122.820 -0.379 0.000 1.887 213 A HA 0.229 4.548 4.320 -0.000 0.000 0.212 213 A C 1.688 179.160 177.584 -0.186 0.000 1.198 213 A CA 2.268 54.096 52.037 -0.349 0.000 0.628 213 A CB -0.047 18.615 19.000 -0.563 0.000 0.847 213 A HN 0.611 nan 8.150 nan 0.000 0.449 214 D N -1.420 118.880 120.400 -0.166 0.000 3.099 214 D HA 0.206 4.845 4.640 -0.000 0.000 0.291 214 D C 0.877 177.088 176.300 -0.148 0.000 1.209 214 D CA 1.127 55.044 54.000 -0.138 0.000 1.032 214 D CB -0.736 39.971 40.800 -0.155 0.000 1.324 214 D HN 0.514 nan 8.370 nan 0.000 0.440 215 V N -1.485 118.309 119.914 -0.199 0.000 3.221 215 V HA 0.613 4.733 4.120 -0.000 0.000 0.305 215 V C -0.101 175.767 176.094 -0.377 0.000 1.263 215 V CA -1.311 60.831 62.300 -0.265 0.000 1.048 215 V CB 1.250 32.896 31.823 -0.295 0.000 1.203 215 V HN 0.019 nan 8.190 nan 0.000 0.476 216 I N 1.535 121.869 120.570 -0.393 0.000 2.428 216 I HA 0.553 4.723 4.170 -0.000 0.000 0.296 216 I C 0.031 175.803 176.117 -0.575 0.000 0.985 216 I CA -0.259 60.838 61.300 -0.338 0.000 1.260 216 I CB 0.867 38.766 38.000 -0.167 0.000 1.389 216 I HN 0.681 nan 8.210 nan 0.000 0.484 217 H N 2.640 121.676 119.070 -0.057 0.000 2.941 217 H HA 0.578 5.133 4.556 -0.000 0.000 0.344 217 H C -1.160 174.267 175.328 0.165 0.000 1.235 217 H CA -0.910 55.142 56.048 0.007 0.000 1.149 217 H CB 2.224 31.881 29.762 -0.176 0.000 1.885 217 H HN 0.437 nan 8.280 nan 0.000 0.558 218 S N 0.237 116.219 115.700 0.470 0.000 2.572 218 S HA 0.258 4.728 4.470 -0.000 0.000 0.274 218 S C -2.018 172.896 174.600 0.523 0.000 1.150 218 S CA -0.689 57.752 58.200 0.401 0.000 0.944 218 S CB 0.880 64.214 63.200 0.223 0.000 1.071 218 S HN 0.512 nan 8.310 nan 0.000 0.479 219 W N 4.286 125.671 121.300 0.141 0.000 2.429 219 W HA 0.665 5.325 4.660 -0.000 0.000 0.314 219 W C -0.143 176.275 176.519 -0.167 0.000 1.062 219 W CA -0.007 57.201 57.345 -0.228 0.000 1.211 219 W CB 1.556 30.659 29.460 -0.597 0.000 1.305 219 W HN 0.649 nan 8.180 nan 0.000 0.476 220 T N 3.542 117.678 114.554 -0.696 0.000 2.787 220 T HA 0.715 5.065 4.350 -0.000 0.000 0.297 220 T C -2.034 172.187 174.700 -0.799 0.000 1.221 220 T CA -0.639 61.094 62.100 -0.612 0.000 1.006 220 T CB 1.225 69.934 68.868 -0.264 0.000 1.328 220 T HN 0.195 nan 8.240 nan 0.000 0.509 221 V N 3.997 123.603 119.914 -0.514 0.000 2.555 221 V HA 0.319 4.438 4.120 -0.000 0.000 0.283 221 V C -1.963 173.983 176.094 -0.246 0.000 1.020 221 V CA -1.334 60.754 62.300 -0.352 0.000 0.883 221 V CB 1.556 33.271 31.823 -0.180 0.000 1.030 221 V HN 0.665 nan 8.190 nan 0.000 0.448 222 P HA -0.264 nan 4.420 nan 0.000 0.216 222 P C 1.698 178.857 177.300 -0.235 0.000 1.167 222 P CA 2.557 65.557 63.100 -0.167 0.000 0.914 222 P CB 0.263 31.911 31.700 -0.087 0.000 0.793 223 A N -2.176 120.453 122.820 -0.318 0.000 2.084 223 A HA -0.192 4.128 4.320 -0.000 0.000 0.221 223 A C 1.714 178.867 177.584 -0.719 0.000 1.161 223 A CA 1.593 53.340 52.037 -0.484 0.000 0.653 223 A CB -1.613 17.066 19.000 -0.534 0.000 0.802 223 A HN 0.140 nan 8.150 nan 0.000 0.457 224 F N -1.293 118.450 119.950 -0.345 0.000 2.698 224 F HA 0.337 4.864 4.527 -0.000 0.000 0.295 224 F C 1.904 177.504 175.800 -0.333 0.000 1.124 224 F CA 0.146 57.932 58.000 -0.356 0.000 1.426 224 F CB -0.306 38.409 39.000 -0.475 0.000 1.120 224 F HN 0.338 nan 8.300 nan 0.000 0.583 225 G N 1.273 109.960 108.800 -0.189 0.000 2.176 225 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.252 225 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.252 225 G C -0.076 174.721 174.900 -0.171 0.000 1.024 225 G CA 0.283 45.247 45.100 -0.226 0.000 0.755 225 G HN 0.605 nan 8.290 nan 0.000 0.507 226 V N -3.587 116.236 119.914 -0.152 0.000 2.823 226 V HA 1.003 5.122 4.120 -0.000 0.000 0.312 226 V C -0.340 175.673 176.094 -0.134 0.000 1.072 226 V CA -0.762 61.454 62.300 -0.140 0.000 0.937 226 V CB 2.259 33.983 31.823 -0.166 0.000 1.013 226 V HN 0.818 nan 8.190 nan 0.000 0.430 227 K N 2.551 122.913 120.400 -0.064 0.000 2.600 227 K HA 0.596 4.916 4.320 -0.000 0.000 0.262 227 K C -1.783 174.841 176.600 0.039 0.000 0.935 227 K CA -0.427 55.839 56.287 -0.036 0.000 0.866 227 K CB 2.253 34.727 32.500 -0.043 0.000 1.354 227 K HN 1.127 nan 8.250 nan 0.000 0.419 228 Q N 2.599 122.458 119.800 0.098 0.000 2.386 228 Q HA 0.311 4.651 4.340 -0.000 0.000 0.274 228 Q C -1.782 174.311 176.000 0.154 0.000 1.011 228 Q CA -0.547 55.324 55.803 0.112 0.000 0.867 228 Q CB 1.722 30.524 28.738 0.108 0.000 1.409 228 Q HN 0.589 nan 8.270 nan 0.000 0.395 229 D N 1.552 122.024 120.400 0.120 0.000 2.382 229 D HA 0.470 5.110 4.640 -0.000 0.000 0.240 229 D C -0.717 175.661 176.300 0.131 0.000 1.146 229 D CA 0.563 54.640 54.000 0.129 0.000 0.897 229 D CB 1.008 41.850 40.800 0.069 0.000 1.197 229 D HN 0.600 nan 8.370 nan 0.000 0.432 230 A N 1.466 124.380 122.820 0.155 0.000 2.273 230 A HA 0.517 4.836 4.320 -0.000 0.000 0.320 230 A C -0.741 176.860 177.584 0.028 0.000 1.358 230 A CA -0.643 51.459 52.037 0.109 0.000 0.910 230 A CB 0.339 19.472 19.000 0.222 0.000 1.159 230 A HN 0.300 nan 8.150 nan 0.000 0.526 231 V N 3.900 123.808 119.914 -0.009 0.000 2.417 231 V HA 0.341 4.461 4.120 -0.000 0.000 0.291 231 V C -2.443 173.617 176.094 -0.056 0.000 1.024 231 V CA -2.164 60.114 62.300 -0.037 0.000 0.861 231 V CB 1.522 33.329 31.823 -0.026 0.000 0.985 231 V HN 0.682 nan 8.190 nan 0.000 0.436 232 P HA 0.148 nan 4.420 nan 0.000 0.260 232 P C 0.957 178.221 177.300 -0.060 0.000 1.172 232 P CA 1.648 64.701 63.100 -0.077 0.000 0.760 232 P CB 0.390 32.040 31.700 -0.084 0.000 0.773 233 G N 2.220 110.986 108.800 -0.056 0.000 2.141 233 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.242 233 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.242 233 G C 0.129 175.006 174.900 -0.038 0.000 0.982 233 G CA -0.415 44.660 45.100 -0.043 0.000 0.662 233 G HN 0.592 nan 8.290 nan 0.000 0.527 234 R N -0.995 119.480 120.500 -0.042 0.000 2.725 234 R HA 0.651 4.991 4.340 -0.000 0.000 0.277 234 R C -0.707 175.571 176.300 -0.036 0.000 0.987 234 R CA -0.895 55.185 56.100 -0.033 0.000 0.901 234 R CB 1.391 31.675 30.300 -0.026 0.000 1.207 234 R HN 0.103 nan 8.270 nan 0.000 0.463 235 L N 2.777 123.982 121.223 -0.030 0.000 2.335 235 L HA 0.504 4.843 4.340 -0.000 0.000 0.268 235 L C -0.508 176.349 176.870 -0.021 0.000 1.037 235 L CA -0.546 54.275 54.840 -0.032 0.000 0.895 235 L CB 1.526 43.567 42.059 -0.030 0.000 1.266 235 L HN 0.666 nan 8.230 nan 0.000 0.439 236 A N 4.037 126.846 122.820 -0.018 0.000 2.292 236 A HA 0.637 4.957 4.320 -0.000 0.000 0.319 236 A C -0.454 177.130 177.584 0.001 0.000 1.206 236 A CA -0.445 51.592 52.037 -0.001 0.000 0.835 236 A CB 0.947 19.955 19.000 0.012 0.000 1.164 236 A HN 0.661 nan 8.150 nan 0.000 0.505 237 Q N 0.613 120.424 119.800 0.019 0.000 2.274 237 Q HA 0.588 4.928 4.340 -0.000 0.000 0.260 237 Q C -1.101 174.945 176.000 0.076 0.000 0.974 237 Q CA -0.803 55.020 55.803 0.034 0.000 0.876 237 Q CB 2.233 30.991 28.738 0.034 0.000 1.297 237 Q HN 0.734 nan 8.270 nan 0.000 0.446 238 L N -0.788 120.492 121.223 0.095 0.000 2.350 238 L HA 0.767 5.107 4.340 -0.000 0.000 0.260 238 L C -1.459 175.552 176.870 0.235 0.000 1.015 238 L CA -0.758 54.169 54.840 0.144 0.000 0.821 238 L CB 1.524 43.642 42.059 0.099 0.000 1.370 238 L HN 0.740 nan 8.230 nan 0.000 0.416 239 W N 2.394 123.745 121.300 0.085 0.000 3.033 239 W HA 0.802 5.461 4.660 -0.000 0.000 0.336 239 W C -2.415 174.205 176.519 0.168 0.000 1.173 239 W CA -1.290 56.108 57.345 0.089 0.000 1.185 239 W CB 1.449 30.921 29.460 0.019 0.000 1.425 239 W HN 0.847 nan 8.180 nan 0.000 0.536 240 F N 1.467 121.261 119.950 -0.260 0.000 2.688 240 F HA 0.703 5.230 4.527 -0.000 0.000 0.308 240 F C -1.775 173.864 175.800 -0.267 0.000 1.117 240 F CA -1.534 56.099 58.000 -0.611 0.000 0.976 240 F CB 1.575 40.230 39.000 -0.575 0.000 1.291 240 F HN 0.621 nan 8.300 nan 0.000 0.439 241 R N 3.348 123.642 120.500 -0.342 0.000 2.538 241 R HA 0.850 5.190 4.340 -0.000 0.000 0.292 241 R C -1.775 174.464 176.300 -0.103 0.000 1.008 241 R CA -0.662 55.295 56.100 -0.239 0.000 0.896 241 R CB 1.871 32.209 30.300 0.064 0.000 1.187 241 R HN 1.230 nan 8.270 nan 0.000 0.440 242 A N 3.291 126.039 122.820 -0.119 0.000 2.309 242 A HA 0.299 4.619 4.320 -0.000 0.000 0.298 242 A C 0.043 177.644 177.584 0.029 0.000 1.165 242 A CA -0.548 51.526 52.037 0.062 0.000 0.821 242 A CB 0.860 19.941 19.000 0.135 0.000 1.102 242 A HN 0.966 nan 8.150 nan 0.000 0.500 243 E N 0.313 120.538 120.200 0.042 0.000 2.476 243 E HA 0.082 4.432 4.350 -0.000 0.000 0.199 243 E C 0.411 177.045 176.600 0.055 0.000 1.021 243 E CA 0.179 56.602 56.400 0.037 0.000 0.907 243 E CB 0.292 30.010 29.700 0.031 0.000 0.974 243 E HN 0.735 nan 8.360 nan 0.000 0.489 244 R N 0.219 120.770 120.500 0.086 0.000 2.739 244 R HA 0.411 4.751 4.340 -0.000 0.000 0.271 244 R C -1.109 175.314 176.300 0.205 0.000 1.010 244 R CA -0.821 55.353 56.100 0.123 0.000 0.897 244 R CB 1.297 31.674 30.300 0.128 0.000 1.236 244 R HN -0.203 nan 8.270 nan 0.000 0.466 245 E N 0.207 120.512 120.200 0.175 0.000 2.319 245 E HA 0.586 4.936 4.350 -0.000 0.000 0.268 245 E C -0.058 176.635 176.600 0.155 0.000 1.050 245 E CA -0.197 56.312 56.400 0.182 0.000 0.878 245 E CB 1.633 31.385 29.700 0.087 0.000 1.066 245 E HN 0.834 nan 8.360 nan 0.000 0.406 246 G N 0.925 109.769 108.800 0.073 0.000 2.345 246 G HA2 0.159 4.118 3.960 -0.000 0.000 0.285 246 G HA3 0.159 4.118 3.960 -0.000 0.000 0.285 246 G C -1.547 173.078 174.900 -0.459 0.000 1.297 246 G CA -1.042 43.881 45.100 -0.295 0.000 0.875 246 G HN 0.389 nan 8.290 nan 0.000 0.506 247 I N 0.652 120.780 120.570 -0.738 0.000 2.339 247 I HA 0.531 4.701 4.170 -0.000 0.000 0.290 247 I C -0.992 174.485 176.117 -1.066 0.000 0.994 247 I CA -0.484 60.430 61.300 -0.643 0.000 1.191 247 I CB 1.203 38.927 38.000 -0.459 0.000 1.343 247 I HN 0.254 nan 8.210 nan 0.000 0.458 248 F N 6.041 125.804 119.950 -0.311 0.000 2.507 248 F HA 0.521 5.048 4.527 -0.000 0.000 0.325 248 F C -0.412 175.240 175.800 -0.247 0.000 1.116 248 F CA -0.607 57.195 58.000 -0.330 0.000 0.930 248 F CB 1.359 40.169 39.000 -0.316 0.000 1.146 248 F HN 0.136 nan 8.300 nan 0.000 0.447 249 F N 1.309 121.254 119.950 -0.008 0.000 2.469 249 F HA 0.749 5.276 4.527 -0.000 0.000 0.332 249 F C 0.577 176.299 175.800 -0.130 0.000 1.103 249 F CA -1.504 56.454 58.000 -0.069 0.000 0.979 249 F CB 1.646 40.590 39.000 -0.092 0.000 1.137 249 F HN 0.506 nan 8.300 nan 0.000 0.463 250 G N 1.432 110.239 108.800 0.012 0.000 2.788 250 G HA2 0.721 4.680 3.960 -0.000 0.000 0.293 250 G HA3 0.721 4.680 3.960 -0.000 0.000 0.293 250 G C -1.714 173.104 174.900 -0.137 0.000 1.305 250 G CA -0.660 44.329 45.100 -0.186 0.000 1.005 250 G HN 0.485 nan 8.290 nan 0.000 0.496 251 Q N -1.143 118.582 119.800 -0.125 0.000 2.378 251 Q HA 0.260 4.600 4.340 -0.000 0.000 0.262 251 Q C -0.786 175.265 176.000 0.084 0.000 0.978 251 Q CA -0.750 55.043 55.803 -0.016 0.000 0.918 251 Q CB 2.628 31.322 28.738 -0.074 0.000 1.415 251 Q HN 0.792 nan 8.270 nan 0.000 0.409 252 C N 1.528 120.997 119.300 0.281 0.000 2.522 252 C HA -0.005 4.455 4.460 -0.000 0.000 0.394 252 C C 0.666 175.800 174.990 0.240 0.000 1.359 252 C CA 1.087 60.348 59.018 0.405 0.000 1.667 252 C CB -0.338 27.642 27.740 0.401 0.000 2.595 252 C HN 0.810 nan 8.230 nan 0.000 0.604 253 S N 2.362 118.256 115.700 0.323 0.000 2.825 253 S HA 0.364 4.833 4.470 -0.000 0.000 0.242 253 S C -0.806 173.947 174.600 0.256 0.000 0.980 253 S CA -0.270 58.084 58.200 0.258 0.000 1.107 253 S CB 0.236 63.517 63.200 0.136 0.000 1.172 253 S HN 0.821 nan 8.310 nan 0.000 0.483 254 E N 1.476 121.840 120.200 0.274 0.000 2.499 254 E HA 0.280 4.630 4.350 -0.000 0.000 0.327 254 E C -1.080 175.346 176.600 -0.291 0.000 0.929 254 E CA -0.542 55.855 56.400 -0.005 0.000 0.788 254 E CB 0.360 30.064 29.700 0.007 0.000 1.452 254 E HN 0.145 nan 8.360 nan 0.000 0.387 255 L N 5.017 125.913 121.223 -0.545 0.000 2.908 255 L HA -0.104 4.236 4.340 -0.000 0.000 0.288 255 L C 0.905 177.540 176.870 -0.391 0.000 1.067 255 L CA 1.135 55.536 54.840 -0.732 0.000 1.021 255 L CB -0.445 41.388 42.059 -0.377 0.000 1.453 255 L HN 0.868 nan 8.230 nan 0.000 0.448 256 C N 1.743 120.865 119.300 -0.297 0.000 3.403 256 C HA 0.851 5.311 4.460 -0.000 0.000 0.317 256 C C 1.021 176.155 174.990 0.240 0.000 1.346 256 C CA 0.196 59.148 59.018 -0.110 0.000 1.743 256 C CB -0.533 27.100 27.740 -0.177 0.000 2.308 256 C HN 0.903 nan 8.230 nan 0.000 0.675 257 G N 0.753 109.776 108.800 0.372 0.000 2.565 257 G HA2 0.316 4.276 3.960 -0.000 0.000 0.142 257 G HA3 0.316 4.276 3.960 -0.000 0.000 0.142 257 G C 0.029 175.000 174.900 0.117 0.000 1.181 257 G CA 0.141 45.555 45.100 0.522 0.000 1.066 257 G HN 0.109 nan 8.290 nan 0.000 0.530 258 I N 0.856 121.302 120.570 -0.205 0.000 3.035 258 I HA 0.102 4.272 4.170 -0.000 0.000 0.271 258 I C 1.417 177.308 176.117 -0.376 0.000 1.190 258 I CA 0.824 61.951 61.300 -0.288 0.000 1.472 258 I CB 0.450 38.223 38.000 -0.378 0.000 1.116 258 I HN 0.183 nan 8.210 nan 0.000 0.443 259 S N -0.080 115.131 115.700 -0.815 0.000 2.526 259 S HA 0.047 4.517 4.470 -0.000 0.000 0.247 259 S C 1.230 175.671 174.600 -0.264 0.000 1.076 259 S CA -0.274 57.624 58.200 -0.504 0.000 1.105 259 S CB -0.498 62.384 63.200 -0.529 0.000 0.793 259 S HN 0.366 nan 8.310 nan 0.000 0.458 260 H N 2.707 121.628 119.070 -0.249 0.000 2.353 260 H HA 0.015 4.571 4.556 -0.000 0.000 0.300 260 H C 1.904 177.137 175.328 -0.159 0.000 1.090 260 H CA 1.847 57.851 56.048 -0.073 0.000 1.327 260 H CB -0.260 29.468 29.762 -0.058 0.000 1.383 260 H HN 0.435 nan 8.280 nan 0.000 0.508 261 A N -0.530 121.935 122.820 -0.593 0.000 2.167 261 A HA -0.007 4.313 4.320 -0.000 0.000 0.214 261 A C 0.064 177.249 177.584 -0.665 0.000 1.151 261 A CA 0.323 51.901 52.037 -0.766 0.000 0.735 261 A CB -0.384 18.042 19.000 -0.956 0.000 0.802 261 A HN 0.434 nan 8.150 nan 0.000 0.467 262 Y N 0.047 120.274 120.300 -0.122 0.000 2.635 262 Y HA 0.500 5.050 4.550 -0.000 0.000 0.373 262 Y C 0.249 176.158 175.900 0.014 0.000 1.000 262 Y CA -1.070 56.977 58.100 -0.088 0.000 1.219 262 Y CB -0.302 38.105 38.460 -0.088 0.000 1.294 262 Y HN 0.386 nan 8.280 nan 0.000 0.612 263 M N -1.343 118.343 119.600 0.144 0.000 4.568 263 M HA 0.474 4.954 4.480 -0.000 0.000 0.533 263 M C -3.244 173.250 176.300 0.323 0.000 2.143 263 M CA -1.497 53.935 55.300 0.220 0.000 0.483 263 M CB 0.840 33.518 32.600 0.131 0.000 1.438 263 M HN -0.148 nan 8.290 nan 0.000 0.591 264 P HA 0.058 nan 4.420 nan 0.000 0.274 264 P C -0.667 176.765 177.300 0.220 0.000 1.224 264 P CA 0.559 63.700 63.100 0.069 0.000 0.803 264 P CB 0.606 32.248 31.700 -0.098 0.000 0.876 265 I N -0.473 120.138 120.570 0.067 0.000 2.608 265 I HA 0.340 4.510 4.170 -0.000 0.000 0.295 265 I C -0.192 176.045 176.117 0.200 0.000 1.049 265 I CA -0.175 61.175 61.300 0.083 0.000 1.063 265 I CB 2.330 40.179 38.000 -0.252 0.000 1.248 265 I HN 0.101 nan 8.210 nan 0.000 0.424 266 T N 4.619 119.356 114.554 0.305 0.000 2.881 266 T HA 0.559 4.909 4.350 -0.000 0.000 0.290 266 T C -0.868 173.996 174.700 0.275 0.000 1.000 266 T CA -0.466 61.882 62.100 0.413 0.000 0.978 266 T CB 1.910 71.050 68.868 0.452 0.000 0.997 266 T HN 0.151 nan 8.240 nan 0.000 0.443 267 V N 3.998 124.064 119.914 0.254 0.000 2.540 267 V HA 0.490 4.610 4.120 -0.000 0.000 0.302 267 V C -0.418 175.825 176.094 0.248 0.000 1.035 267 V CA -0.873 61.589 62.300 0.269 0.000 0.873 267 V CB 2.003 34.056 31.823 0.384 0.000 0.992 267 V HN 0.708 nan 8.190 nan 0.000 0.428 268 K N 3.508 124.001 120.400 0.155 0.000 2.339 268 K HA 0.592 4.912 4.320 -0.000 0.000 0.264 268 K C -1.147 175.520 176.600 0.112 0.000 0.986 268 K CA -0.529 55.814 56.287 0.093 0.000 0.866 268 K CB 2.309 34.794 32.500 -0.025 0.000 1.103 268 K HN 0.425 nan 8.250 nan 0.000 0.441 269 V N 5.316 125.355 119.914 0.209 0.000 2.370 269 V HA 0.419 4.539 4.120 -0.000 0.000 0.283 269 V C -0.362 175.789 176.094 0.095 0.000 1.023 269 V CA -0.488 61.915 62.300 0.171 0.000 0.857 269 V CB 1.269 33.279 31.823 0.311 0.000 0.985 269 V HN 0.542 nan 8.190 nan 0.000 0.443 270 V N 3.691 123.622 119.914 0.029 0.000 3.158 270 V HA 0.823 4.943 4.120 -0.000 0.000 0.315 270 V C 0.330 176.452 176.094 0.046 0.000 1.148 270 V CA -0.153 62.170 62.300 0.038 0.000 1.042 270 V CB 1.628 33.472 31.823 0.035 0.000 1.101 270 V HN 1.070 nan 8.190 nan 0.000 0.448 271 S N -0.053 115.685 115.700 0.063 0.000 2.587 271 S HA 0.158 4.627 4.470 -0.000 0.000 0.260 271 S C 0.766 175.432 174.600 0.110 0.000 1.353 271 S CA 0.642 58.884 58.200 0.070 0.000 0.995 271 S CB 0.263 63.502 63.200 0.065 0.000 0.912 271 S HN 0.870 nan 8.310 nan 0.000 0.568 272 E N 0.307 120.574 120.200 0.111 0.000 2.107 272 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 272 E C 1.914 178.618 176.600 0.174 0.000 0.982 272 E CA 0.963 57.467 56.400 0.172 0.000 0.809 272 E CB -0.216 29.563 29.700 0.132 0.000 0.756 272 E HN 0.882 nan 8.360 nan 0.000 0.459 273 E N 0.920 121.189 120.200 0.116 0.000 2.153 273 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 273 E C 1.887 178.551 176.600 0.107 0.000 0.988 273 E CA 0.940 57.397 56.400 0.094 0.000 0.811 273 E CB 0.000 29.740 29.700 0.065 0.000 0.746 273 E HN 0.264 nan 8.360 nan 0.000 0.466 274 A N -0.114 122.785 122.820 0.131 0.000 2.021 274 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 274 A C 1.820 179.545 177.584 0.235 0.000 1.163 274 A CA 0.528 52.653 52.037 0.147 0.000 0.676 274 A CB -0.498 18.575 19.000 0.122 0.000 0.818 274 A HN 0.490 nan 8.150 nan 0.000 0.453 275 Y N 1.010 121.380 120.300 0.115 0.000 2.242 275 Y HA -0.053 4.497 4.550 -0.000 0.000 0.291 275 Y C 2.504 178.531 175.900 0.212 0.000 1.137 275 Y CA 0.831 59.034 58.100 0.172 0.000 1.181 275 Y CB -0.672 37.866 38.460 0.130 0.000 0.989 275 Y HN 0.300 nan 8.280 nan 0.000 0.527 276 A N 0.771 123.593 122.820 0.004 0.000 1.858 276 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 276 A C 2.536 180.086 177.584 -0.058 0.000 1.190 276 A CA 2.310 54.285 52.037 -0.102 0.000 0.617 276 A CB -1.626 17.365 19.000 -0.016 0.000 0.827 276 A HN 0.597 nan 8.150 nan 0.000 0.443 277 A N -1.475 121.360 122.820 0.026 0.000 1.903 277 A HA -0.272 4.047 4.320 -0.000 0.000 0.219 277 A C 1.990 179.594 177.584 0.032 0.000 1.191 277 A CA 1.976 54.031 52.037 0.029 0.000 0.638 277 A CB -1.170 17.872 19.000 0.069 0.000 0.823 277 A HN 0.896 nan 8.150 nan 0.000 0.451 278 W N 0.858 122.116 121.300 -0.070 0.000 2.318 278 W HA -0.235 4.425 4.660 -0.000 0.000 0.313 278 W C 1.922 178.359 176.519 -0.137 0.000 1.221 278 W CA 2.189 59.490 57.345 -0.073 0.000 1.266 278 W CB -0.543 28.921 29.460 0.008 0.000 1.150 278 W HN 0.321 nan 8.180 nan 0.000 0.496 279 L N 0.123 121.198 121.223 -0.248 0.000 1.997 279 L HA -0.295 4.045 4.340 -0.000 0.000 0.216 279 L C 2.593 179.231 176.870 -0.386 0.000 1.074 279 L CA 1.887 56.484 54.840 -0.406 0.000 0.763 279 L CB -1.335 40.544 42.059 -0.299 0.000 0.890 279 L HN -0.017 nan 8.230 nan 0.000 0.434 280 E N 0.185 120.231 120.200 -0.257 0.000 2.106 280 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 280 E C 2.224 178.674 176.600 -0.251 0.000 0.984 280 E CA 1.146 57.421 56.400 -0.208 0.000 0.806 280 E CB -0.213 29.409 29.700 -0.130 0.000 0.750 280 E HN 0.627 nan 8.360 nan 0.000 0.458 281 Q N -0.001 119.626 119.800 -0.288 0.000 2.230 281 Q HA 0.038 4.377 4.340 -0.000 0.000 0.202 281 Q C 1.906 177.657 176.000 -0.414 0.000 0.963 281 Q CA 1.014 56.650 55.803 -0.279 0.000 0.866 281 Q CB 0.030 28.650 28.738 -0.196 0.000 0.931 281 Q HN 0.171 nan 8.270 nan 0.000 0.452 282 A N 0.639 123.071 122.820 -0.646 0.000 2.167 282 A HA -0.034 4.286 4.320 -0.000 0.000 0.214 282 A C 1.681 178.948 177.584 -0.528 0.000 1.151 282 A CA 0.369 51.953 52.037 -0.756 0.000 0.735 282 A CB 0.070 18.324 19.000 -1.244 0.000 0.802 282 A HN 0.078 nan 8.150 nan 0.000 0.467 283 R N -0.484 119.792 120.500 -0.373 0.000 2.240 283 R HA 0.008 4.347 4.340 -0.000 0.000 0.203 283 R C 1.809 177.981 176.300 -0.213 0.000 1.011 283 R CA 0.908 56.868 56.100 -0.233 0.000 1.007 283 R CB -0.702 29.493 30.300 -0.174 0.000 0.911 283 R HN 0.442 nan 8.270 nan 0.000 0.468 284 G N -0.399 108.244 108.800 -0.261 0.000 2.985 284 G HA2 0.180 4.140 3.960 -0.000 0.000 0.209 284 G HA3 0.180 4.140 3.960 -0.000 0.000 0.209 284 G C 0.905 175.658 174.900 -0.246 0.000 1.165 284 G CA 0.541 45.516 45.100 -0.208 0.000 0.776 284 G HN 0.419 nan 8.290 nan 0.000 0.541 285 G N -1.069 107.482 108.800 -0.416 0.000 2.195 285 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.224 285 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.224 285 G C 0.350 174.863 174.900 -0.645 0.000 0.990 285 G CA 0.268 45.080 45.100 -0.479 0.000 0.639 285 G HN 0.532 nan 8.290 nan 0.000 0.514 286 T N 1.164 115.386 114.554 -0.553 0.000 2.743 286 T HA 0.534 4.884 4.350 -0.000 0.000 0.293 286 T C -0.737 173.683 174.700 -0.467 0.000 0.945 286 T CA 0.155 62.034 62.100 -0.368 0.000 1.030 286 T CB 0.599 69.354 68.868 -0.189 0.000 0.912 286 T HN 0.220 nan 8.240 nan 0.000 0.483 287 Y N 2.603 122.882 120.300 -0.036 0.000 2.638 287 Y HA 0.490 5.040 4.550 -0.000 0.000 0.367 287 Y C 0.527 176.441 175.900 0.023 0.000 1.001 287 Y CA -0.893 57.167 58.100 -0.067 0.000 1.133 287 Y CB 0.514 38.919 38.460 -0.092 0.000 1.199 287 Y HN 0.646 nan 8.280 nan 0.000 0.642 288 E N 0.750 121.077 120.200 0.212 0.000 2.423 288 E HA 0.578 4.928 4.350 -0.000 0.000 0.280 288 E C -2.101 174.644 176.600 0.242 0.000 1.030 288 E CA -0.894 55.622 56.400 0.193 0.000 0.812 288 E CB 2.175 31.949 29.700 0.124 0.000 1.313 288 E HN 0.270 nan 8.360 nan 0.000 0.456 289 L N 0.000 121.314 121.223 0.152 0.000 2.949 289 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 289 L CA 0.000 54.919 54.840 0.131 0.000 0.813 289 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502