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 1udw_1_A DATA FIRST_RESID 19 DATA SEQUENCE EPFLIGVSGG TASGKSSVCA KIVQLLXXXX XXXXQKQVVI LSQDSFYRVL DATA SEQUENCE TSEQKAKALK GQFNFDHPDA FDNELILKTL KEITEGKTVQ IPVYDFVSHS DATA SEQUENCE RKEETVTVYP ADVVLFEGIL AFYSQEVRDL FQMKLFVDTD ADTRLSRRVL DATA SEQUENCE RDISERGRDL EQILSQYITF VKPAFEEFCL PTKKYADVII PRGADNLVAI DATA SEQUENCE NLIVQHIQDI LN 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.656 176.600 0.094 0.000 1.382 19 E CA 0.000 56.436 56.400 0.061 0.000 0.976 19 E CB 0.000 29.728 29.700 0.046 0.000 0.812 20 P HA 0.562 nan 4.420 nan 0.000 0.271 20 P C -0.807 176.605 177.300 0.187 0.000 1.244 20 P CA -0.430 62.750 63.100 0.133 0.000 0.793 20 P CB 0.204 31.967 31.700 0.106 0.000 0.984 21 F N 1.332 121.321 119.950 0.065 0.000 2.332 21 F HA 0.355 4.882 4.527 -0.000 0.000 0.368 21 F C -0.532 175.328 175.800 0.100 0.000 1.110 21 F CA -0.582 57.463 58.000 0.076 0.000 1.087 21 F CB 0.174 39.216 39.000 0.070 0.000 1.235 21 F HN 0.048 nan 8.300 nan 0.000 0.470 22 L N 6.949 128.050 121.223 -0.203 0.000 2.350 22 L HA 0.452 4.792 4.340 -0.000 0.000 0.275 22 L C -0.475 176.309 176.870 -0.144 0.000 1.099 22 L CA -0.476 54.341 54.840 -0.038 0.000 0.808 22 L CB 1.337 43.471 42.059 0.124 0.000 1.149 22 L HN 0.514 nan 8.230 nan 0.000 0.442 23 I N 2.243 122.794 120.570 -0.031 0.000 2.500 23 I HA 0.309 4.478 4.170 -0.000 0.000 0.286 23 I C 0.316 176.247 176.117 -0.310 0.000 1.063 23 I CA -0.414 60.819 61.300 -0.111 0.000 1.062 23 I CB 1.978 39.998 38.000 0.034 0.000 1.223 23 I HN 0.575 nan 8.210 nan 0.000 0.435 24 G N 5.480 113.900 108.800 -0.633 0.000 2.372 24 G HA2 0.569 4.528 3.960 -0.000 0.000 0.283 24 G HA3 0.569 4.528 3.960 -0.000 0.000 0.283 24 G C -0.779 174.080 174.900 -0.069 0.000 1.177 24 G CA -0.249 44.366 45.100 -0.808 0.000 0.842 24 G HN 0.329 nan 8.290 nan 0.000 0.503 25 V N 1.542 121.350 119.914 -0.177 0.000 2.483 25 V HA 0.640 4.760 4.120 -0.000 0.000 0.297 25 V C 0.060 175.896 176.094 -0.430 0.000 1.027 25 V CA -0.572 61.629 62.300 -0.166 0.000 0.855 25 V CB 1.272 33.009 31.823 -0.143 0.000 0.995 25 V HN 0.844 nan 8.190 nan 0.000 0.424 26 S N 2.838 118.202 115.700 -0.561 0.000 2.740 26 S HA 1.026 5.496 4.470 -0.000 0.000 0.300 26 S C -0.253 173.822 174.600 -0.875 0.000 1.147 26 S CA 0.206 57.947 58.200 -0.765 0.000 0.871 26 S CB 2.110 64.600 63.200 -1.183 0.000 1.173 26 S HN 1.673 nan 8.310 nan 0.000 0.510 27 G N -0.429 107.831 108.800 -0.901 0.000 2.350 27 G HA2 0.429 4.388 3.960 -0.000 0.000 0.304 27 G HA3 0.429 4.388 3.960 -0.000 0.000 0.304 27 G C -0.183 174.598 174.900 -0.200 0.000 1.421 27 G CA -0.201 44.333 45.100 -0.944 0.000 0.934 27 G HN 1.040 nan 8.290 nan 0.000 0.632 28 G N -1.081 107.786 108.800 0.111 0.000 2.653 28 G HA2 0.551 4.511 3.960 -0.000 0.000 0.265 28 G HA3 0.551 4.511 3.960 -0.000 0.000 0.265 28 G C 0.715 175.614 174.900 -0.001 0.000 1.237 28 G CA 0.810 46.004 45.100 0.157 0.000 0.946 28 G HN 1.397 nan 8.290 nan 0.000 0.522 29 T N -0.813 113.758 114.554 0.028 0.000 2.946 29 T HA 0.324 4.674 4.350 -0.000 0.000 0.311 29 T C 1.394 176.083 174.700 -0.018 0.000 1.063 29 T CA 1.421 63.541 62.100 0.034 0.000 1.139 29 T CB -0.143 68.791 68.868 0.111 0.000 0.994 29 T HN 2.121 nan 8.240 nan 0.000 0.547 30 A N 3.225 126.023 122.820 -0.035 0.000 2.798 30 A HA -0.192 4.128 4.320 -0.000 0.000 0.282 30 A C 1.691 179.239 177.584 -0.061 0.000 1.464 30 A CA 1.569 53.574 52.037 -0.054 0.000 0.844 30 A CB -2.479 16.487 19.000 -0.056 0.000 1.006 30 A HN 1.644 nan 8.150 nan 0.000 0.577 31 S N -1.805 113.853 115.700 -0.070 0.000 2.527 31 S HA 0.400 4.870 4.470 -0.000 0.000 0.222 31 S C 1.952 176.514 174.600 -0.064 0.000 0.985 31 S CA 1.119 59.278 58.200 -0.070 0.000 0.921 31 S CB 0.047 63.192 63.200 -0.091 0.000 0.772 31 S HN 2.517 nan 8.310 nan 0.000 0.529 32 G N 1.504 110.264 108.800 -0.067 0.000 2.141 32 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.195 32 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.195 32 G C 0.567 175.426 174.900 -0.068 0.000 1.012 32 G CA 0.182 45.248 45.100 -0.057 0.000 0.696 32 G HN 0.483 nan 8.290 nan 0.000 0.508 33 K N 0.353 120.694 120.400 -0.098 0.000 2.097 33 K HA -0.040 4.279 4.320 -0.000 0.000 0.206 33 K C 2.601 179.149 176.600 -0.087 0.000 1.049 33 K CA 1.624 57.840 56.287 -0.118 0.000 0.933 33 K CB -0.193 32.203 32.500 -0.173 0.000 0.717 33 K HN 0.340 nan 8.250 nan 0.000 0.442 34 S N 0.799 116.456 115.700 -0.071 0.000 2.356 34 S HA -0.109 4.360 4.470 -0.000 0.000 0.223 34 S C 2.130 176.713 174.600 -0.029 0.000 1.032 34 S CA 1.313 59.485 58.200 -0.047 0.000 1.005 34 S CB -0.148 63.031 63.200 -0.035 0.000 0.867 34 S HN 0.221 nan 8.310 nan 0.000 0.449 35 S N 1.282 116.965 115.700 -0.028 0.000 2.359 35 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 35 S C 2.075 176.668 174.600 -0.012 0.000 1.035 35 S CA 1.248 59.438 58.200 -0.016 0.000 1.018 35 S CB -0.517 62.673 63.200 -0.017 0.000 0.876 35 S HN 0.331 nan 8.310 nan 0.000 0.448 36 V N 1.058 120.961 119.914 -0.019 0.000 2.392 36 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 36 V C 2.451 178.543 176.094 -0.002 0.000 1.059 36 V CA 1.577 63.871 62.300 -0.010 0.000 1.051 36 V CB -0.982 30.831 31.823 -0.018 0.000 0.658 36 V HN 0.598 nan 8.190 nan 0.000 0.455 37 C N -0.027 119.267 119.300 -0.011 0.000 2.446 37 C HA -0.029 4.431 4.460 -0.000 0.000 0.277 37 C C 3.083 178.082 174.990 0.015 0.000 1.275 37 C CA 0.707 59.726 59.018 0.001 0.000 1.727 37 C CB -1.279 26.453 27.740 -0.013 0.000 2.010 37 C HN 0.642 nan 8.230 nan 0.000 0.486 38 A N 0.440 123.266 122.820 0.010 0.000 1.873 38 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 38 A C 2.064 179.659 177.584 0.018 0.000 1.186 38 A CA 2.116 54.162 52.037 0.016 0.000 0.616 38 A CB -0.525 18.482 19.000 0.011 0.000 0.823 38 A HN 0.490 nan 8.150 nan 0.000 0.442 39 K N 0.178 120.586 120.400 0.014 0.000 2.103 39 K HA -0.026 4.294 4.320 -0.000 0.000 0.207 39 K C 1.587 178.201 176.600 0.023 0.000 1.048 39 K CA 1.443 57.740 56.287 0.016 0.000 0.930 39 K CB -0.494 32.014 32.500 0.013 0.000 0.716 39 K HN 0.565 nan 8.250 nan 0.000 0.444 40 I N -0.537 120.049 120.570 0.028 0.000 2.252 40 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 40 I C 1.938 178.079 176.117 0.039 0.000 1.102 40 I CA 0.805 62.128 61.300 0.037 0.000 1.385 40 I CB -0.204 37.825 38.000 0.047 0.000 1.064 40 I HN -0.076 nan 8.210 nan 0.000 0.414 41 V N 0.520 120.457 119.914 0.039 0.000 2.332 41 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 41 V C 2.494 178.607 176.094 0.032 0.000 1.055 41 V CA 1.939 64.263 62.300 0.040 0.000 1.038 41 V CB -0.717 31.131 31.823 0.042 0.000 0.651 41 V HN 0.506 nan 8.190 nan 0.000 0.450 42 Q N -0.492 119.324 119.800 0.027 0.000 2.096 42 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 42 Q C 2.130 178.142 176.000 0.020 0.000 0.982 42 Q CA 1.756 57.572 55.803 0.022 0.000 0.850 42 Q CB -0.093 28.656 28.738 0.018 0.000 0.901 42 Q HN 0.609 nan 8.270 nan 0.000 0.422 43 L N 0.261 121.497 121.223 0.022 0.000 2.418 43 L HA 0.074 4.414 4.340 -0.000 0.000 0.218 43 L C 1.170 178.051 176.870 0.019 0.000 1.125 43 L CA -0.159 54.694 54.840 0.020 0.000 0.835 43 L CB -0.006 42.066 42.059 0.022 0.000 0.953 43 L HN 0.187 nan 8.230 nan 0.000 0.454 54 K N 1.483 121.890 120.400 0.012 0.000 2.213 54 K HA 0.337 4.656 4.320 -0.000 0.000 0.270 54 K C -0.629 175.991 176.600 0.033 0.000 1.002 54 K CA -0.900 55.398 56.287 0.020 0.000 0.868 54 K CB 1.354 33.861 32.500 0.012 0.000 1.093 54 K HN 0.377 nan 8.250 nan 0.000 0.454 55 Q N 2.023 121.849 119.800 0.043 0.000 2.304 55 Q HA 0.267 4.607 4.340 -0.000 0.000 0.260 55 Q C -0.349 175.693 176.000 0.071 0.000 0.965 55 Q CA -0.187 55.649 55.803 0.054 0.000 0.898 55 Q CB 1.559 30.331 28.738 0.057 0.000 1.196 55 Q HN 0.329 nan 8.270 nan 0.000 0.402 56 V N 2.075 122.033 119.914 0.073 0.000 2.925 56 V HA 0.643 4.763 4.120 -0.000 0.000 0.311 56 V C -0.680 175.467 176.094 0.089 0.000 1.104 56 V CA -0.840 61.511 62.300 0.086 0.000 0.954 56 V CB 2.442 34.311 31.823 0.078 0.000 1.022 56 V HN 0.532 nan 8.190 nan 0.000 0.427 57 V N 4.687 124.662 119.914 0.102 0.000 3.012 57 V HA 0.640 4.760 4.120 -0.000 0.000 0.307 57 V C -1.459 174.700 176.094 0.108 0.000 1.166 57 V CA -0.434 61.928 62.300 0.103 0.000 0.974 57 V CB 2.276 34.168 31.823 0.115 0.000 1.040 57 V HN 0.762 nan 8.190 nan 0.000 0.428 58 I N 6.838 127.466 120.570 0.096 0.000 2.354 58 I HA 0.443 4.612 4.170 -0.000 0.000 0.286 58 I C -0.428 175.752 176.117 0.106 0.000 1.007 58 I CA -0.342 61.011 61.300 0.088 0.000 1.167 58 I CB 1.411 39.442 38.000 0.053 0.000 1.320 58 I HN 0.356 nan 8.210 nan 0.000 0.458 59 L N 5.133 126.448 121.223 0.153 0.000 2.344 59 L HA 0.589 4.929 4.340 -0.000 0.000 0.272 59 L C 0.293 177.181 176.870 0.030 0.000 1.035 59 L CA -0.525 54.444 54.840 0.214 0.000 0.807 59 L CB 1.922 44.248 42.059 0.445 0.000 1.237 59 L HN 0.629 nan 8.230 nan 0.000 0.442 60 S N 0.233 115.946 115.700 0.020 0.000 2.500 60 S HA 0.210 4.680 4.470 -0.000 0.000 0.301 60 S C 0.274 174.755 174.600 -0.199 0.000 1.092 60 S CA -0.717 57.361 58.200 -0.204 0.000 1.030 60 S CB 2.078 65.264 63.200 -0.024 0.000 1.031 60 S HN 0.750 nan 8.310 nan 0.000 0.483 61 Q N 1.184 120.591 119.800 -0.654 0.000 2.170 61 Q HA -0.187 4.153 4.340 -0.000 0.000 0.203 61 Q C 1.023 177.121 176.000 0.164 0.000 0.976 61 Q CA 2.255 57.858 55.803 -0.333 0.000 0.858 61 Q CB -0.295 28.082 28.738 -0.602 0.000 0.907 61 Q HN 0.973 nan 8.270 nan 0.000 0.433 62 D N -0.955 119.565 120.400 0.200 0.000 2.392 62 D HA -0.078 4.562 4.640 -0.000 0.000 0.228 62 D C 1.227 177.743 176.300 0.360 0.000 1.003 62 D CA 0.678 54.934 54.000 0.427 0.000 0.917 62 D CB -0.130 41.080 40.800 0.682 0.000 0.890 62 D HN -0.005 nan 8.370 nan 0.000 0.532 63 S N -0.845 115.043 115.700 0.314 0.000 2.489 63 S HA 0.066 4.536 4.470 -0.000 0.000 0.228 63 S C 0.361 174.906 174.600 -0.092 0.000 0.995 63 S CA 0.067 58.323 58.200 0.093 0.000 0.934 63 S CB -0.235 62.968 63.200 0.003 0.000 0.771 63 S HN 0.287 nan 8.310 nan 0.000 0.522 64 F N 0.476 120.487 119.950 0.103 0.000 2.837 64 F HA 0.391 4.918 4.527 -0.000 0.000 0.298 64 F C -0.082 175.738 175.800 0.033 0.000 1.161 64 F CA -1.408 56.655 58.000 0.105 0.000 1.353 64 F CB -0.558 38.542 39.000 0.166 0.000 0.951 64 F HN 0.028 nan 8.300 nan 0.000 0.508 65 Y N 1.512 121.772 120.300 -0.067 0.000 2.526 65 Y HA 0.166 4.716 4.550 -0.000 0.000 0.330 65 Y C 1.297 177.132 175.900 -0.108 0.000 1.156 65 Y CA -0.411 57.486 58.100 -0.337 0.000 1.419 65 Y CB 0.348 38.149 38.460 -1.099 0.000 1.250 65 Y HN 0.057 nan 8.280 nan 0.000 0.540 66 R N 1.474 122.070 120.500 0.161 0.000 2.817 66 R HA 0.106 4.446 4.340 -0.000 0.000 0.264 66 R C -0.793 175.622 176.300 0.192 0.000 1.009 66 R CA -0.290 55.910 56.100 0.167 0.000 1.133 66 R CB 0.216 30.605 30.300 0.149 0.000 1.013 66 R HN 0.363 nan 8.270 nan 0.000 0.453 67 V N 4.792 124.789 119.914 0.139 0.000 2.439 67 V HA 0.032 4.152 4.120 -0.000 0.000 0.271 67 V C 0.292 176.423 176.094 0.061 0.000 1.040 67 V CA -0.161 62.205 62.300 0.111 0.000 1.002 67 V CB 0.372 32.235 31.823 0.067 0.000 1.000 67 V HN 0.386 nan 8.190 nan 0.000 0.477 68 L N 5.355 126.600 121.223 0.036 0.000 2.453 68 L HA 0.382 4.722 4.340 -0.000 0.000 0.261 68 L C 1.109 177.939 176.870 -0.068 0.000 1.179 68 L CA 0.656 55.455 54.840 -0.068 0.000 0.813 68 L CB 0.977 42.939 42.059 -0.162 0.000 1.110 68 L HN 0.882 nan 8.230 nan 0.000 0.466 69 T N -2.115 112.383 114.554 -0.093 0.000 2.810 69 T HA 0.476 4.826 4.350 -0.000 0.000 0.277 69 T C 1.272 175.925 174.700 -0.078 0.000 0.973 69 T CA -0.063 61.998 62.100 -0.065 0.000 0.949 69 T CB 0.457 69.295 68.868 -0.050 0.000 1.075 69 T HN 0.650 nan 8.240 nan 0.000 0.537 70 S N -0.066 115.601 115.700 -0.055 0.000 2.383 70 S HA 0.085 4.555 4.470 -0.000 0.000 0.227 70 S C 2.302 176.865 174.600 -0.062 0.000 1.026 70 S CA 1.754 59.922 58.200 -0.052 0.000 0.981 70 S CB -1.512 61.667 63.200 -0.035 0.000 0.818 70 S HN 1.049 nan 8.310 nan 0.000 0.472 71 E N 1.253 121.419 120.200 -0.057 0.000 2.017 71 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 71 E C 2.002 178.549 176.600 -0.087 0.000 0.997 71 E CA 1.594 57.963 56.400 -0.052 0.000 0.804 71 E CB -1.170 28.511 29.700 -0.032 0.000 0.757 71 E HN 0.876 nan 8.360 nan 0.000 0.448 72 Q N -0.357 119.362 119.800 -0.135 0.000 2.045 72 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 72 Q C 2.495 178.267 176.000 -0.379 0.000 0.991 72 Q CA 1.929 57.559 55.803 -0.288 0.000 0.851 72 Q CB -0.266 28.207 28.738 -0.441 0.000 0.911 72 Q HN 0.515 nan 8.270 nan 0.000 0.418 73 K N 0.406 120.634 120.400 -0.287 0.000 2.218 73 K HA -0.192 4.128 4.320 -0.000 0.000 0.205 73 K C 1.956 178.459 176.600 -0.163 0.000 1.046 73 K CA 1.098 57.255 56.287 -0.217 0.000 0.933 73 K CB -0.114 32.320 32.500 -0.110 0.000 0.728 73 K HN 0.235 nan 8.250 nan 0.000 0.454 74 A N 1.277 124.026 122.820 -0.118 0.000 1.930 74 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 74 A C 1.810 179.355 177.584 -0.065 0.000 1.175 74 A CA 1.193 53.190 52.037 -0.068 0.000 0.627 74 A CB -0.229 18.745 19.000 -0.043 0.000 0.815 74 A HN 0.156 nan 8.150 nan 0.000 0.443 75 K N 0.077 120.428 120.400 -0.081 0.000 2.002 75 K HA -0.092 4.228 4.320 -0.000 0.000 0.209 75 K C 2.307 178.874 176.600 -0.055 0.000 1.048 75 K CA 1.358 57.625 56.287 -0.034 0.000 0.930 75 K CB -0.949 31.562 32.500 0.019 0.000 0.714 75 K HN 0.422 nan 8.250 nan 0.000 0.438 76 A N 1.804 124.520 122.820 -0.173 0.000 1.958 76 A HA -0.179 4.141 4.320 -0.000 0.000 0.221 76 A C 2.332 179.788 177.584 -0.214 0.000 1.178 76 A CA 1.525 53.413 52.037 -0.249 0.000 0.642 76 A CB -0.792 17.825 19.000 -0.639 0.000 0.816 76 A HN 0.226 nan 8.150 nan 0.000 0.453 77 L N -1.430 119.715 121.223 -0.131 0.000 2.201 77 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 77 L C 1.996 178.901 176.870 0.058 0.000 1.105 77 L CA 1.412 56.269 54.840 0.029 0.000 0.775 77 L CB -0.254 41.825 42.059 0.033 0.000 0.913 77 L HN 0.344 nan 8.230 nan 0.000 0.440 78 K N -0.203 120.221 120.400 0.041 0.000 2.387 78 K HA 0.177 4.497 4.320 -0.000 0.000 0.198 78 K C 1.090 177.751 176.600 0.103 0.000 1.022 78 K CA 0.493 56.820 56.287 0.066 0.000 1.128 78 K CB 0.462 32.995 32.500 0.054 0.000 0.853 78 K HN 0.298 nan 8.250 nan 0.000 0.523 79 G N 2.256 111.126 108.800 0.117 0.000 2.203 79 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.263 79 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.263 79 G C 0.259 175.287 174.900 0.213 0.000 1.012 79 G CA 0.325 45.532 45.100 0.179 0.000 0.749 79 G HN 0.475 nan 8.290 nan 0.000 0.512 80 Q N -1.307 118.577 119.800 0.139 0.000 2.211 80 Q HA 0.482 4.821 4.340 -0.000 0.000 0.231 80 Q C -0.100 175.825 176.000 -0.125 0.000 0.865 80 Q CA -0.315 55.593 55.803 0.176 0.000 0.997 80 Q CB 0.638 29.466 28.738 0.151 0.000 1.101 80 Q HN 0.490 nan 8.270 nan 0.000 0.468 81 F N 0.939 120.553 119.950 -0.560 0.000 2.508 81 F HA 0.377 4.904 4.527 0.000 0.000 0.325 81 F C -0.293 174.705 175.800 -1.336 0.000 1.090 81 F CA -1.315 56.139 58.000 -0.910 0.000 0.945 81 F CB 1.279 39.722 39.000 -0.928 0.000 1.156 81 F HN -0.141 nan 8.300 nan 0.000 0.463 82 N N 5.336 122.806 118.700 -2.050 0.000 2.555 82 N HA 0.074 4.814 4.740 -0.000 0.000 0.244 82 N C -0.226 174.758 175.510 -0.876 0.000 1.114 82 N CA 0.131 52.373 53.050 -1.347 0.000 0.963 82 N CB -0.167 37.826 38.487 -0.823 0.000 1.276 82 N HN 0.522 nan 8.380 nan 0.000 0.510 83 F N 0.789 120.603 119.950 -0.227 0.000 2.731 83 F HA 0.181 4.708 4.527 -0.000 0.000 0.304 83 F C 0.707 176.589 175.800 0.136 0.000 1.133 83 F CA -0.068 57.946 58.000 0.023 0.000 1.380 83 F CB 0.447 39.442 39.000 -0.007 0.000 1.079 83 F HN 0.344 nan 8.300 nan 0.000 0.550 84 D N -2.658 117.879 120.400 0.229 0.000 2.479 84 D HA 0.036 4.676 4.640 -0.000 0.000 0.218 84 D C 0.092 176.487 176.300 0.157 0.000 1.177 84 D CA 0.031 54.200 54.000 0.280 0.000 0.830 84 D CB 0.112 41.086 40.800 0.290 0.000 1.014 84 D HN 0.228 nan 8.370 nan 0.000 0.503 85 H N -0.332 118.685 119.070 -0.089 0.000 2.473 85 H HA 0.221 4.777 4.556 -0.001 0.000 0.327 85 H C -1.712 173.410 175.328 -0.345 0.000 1.105 85 H CA -2.088 53.725 56.048 -0.391 0.000 1.280 85 H CB 1.804 31.346 29.762 -0.366 0.000 1.450 85 H HN -0.255 nan 8.280 nan 0.000 0.492 86 P HA -0.219 nan 4.420 nan 0.000 0.218 86 P C 0.484 177.821 177.300 0.062 0.000 1.150 86 P CA 1.476 64.320 63.100 -0.428 0.000 0.841 86 P CB 0.267 31.378 31.700 -0.981 0.000 0.784 87 D N -1.499 119.066 120.400 0.275 0.000 2.347 87 D HA 0.021 4.661 4.640 -0.000 0.000 0.215 87 D C 1.761 178.118 176.300 0.094 0.000 0.976 87 D CA 0.688 54.784 54.000 0.159 0.000 0.884 87 D CB -0.355 40.469 40.800 0.040 0.000 0.915 87 D HN 0.125 nan 8.370 nan 0.000 0.526 88 A N -0.014 122.843 122.820 0.061 0.000 2.168 88 A HA -0.000 4.320 4.320 -0.000 0.000 0.215 88 A C 0.563 178.061 177.584 -0.145 0.000 1.152 88 A CA 0.358 52.411 52.037 0.028 0.000 0.716 88 A CB -0.285 18.742 19.000 0.045 0.000 0.794 88 A HN 0.019 nan 8.150 nan 0.000 0.465 89 F N -0.926 119.052 119.950 0.045 0.000 2.425 89 F HA 0.317 4.844 4.527 -0.001 0.000 0.331 89 F C 0.697 176.521 175.800 0.039 0.000 1.085 89 F CA -1.142 56.831 58.000 -0.044 0.000 1.028 89 F CB 0.922 39.840 39.000 -0.137 0.000 1.177 89 F HN -0.037 nan 8.300 nan 0.000 0.487 90 D N 2.203 122.763 120.400 0.266 0.000 3.032 90 D HA -0.016 4.624 4.640 -0.000 0.000 0.241 90 D C 0.963 177.367 176.300 0.174 0.000 1.196 90 D CA 0.235 54.361 54.000 0.210 0.000 0.927 90 D CB -0.352 40.591 40.800 0.238 0.000 1.129 90 D HN 0.451 nan 8.370 nan 0.000 0.458 91 N N 0.712 119.497 118.700 0.141 0.000 2.187 91 N HA -0.291 4.449 4.740 -0.000 0.000 0.194 91 N C 1.694 177.212 175.510 0.013 0.000 1.002 91 N CA 1.769 54.852 53.050 0.055 0.000 0.882 91 N CB 0.011 38.536 38.487 0.063 0.000 1.003 91 N HN 0.645 nan 8.380 nan 0.000 0.443 92 E N 1.435 121.662 120.200 0.045 0.000 2.047 92 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 92 E C 2.048 178.666 176.600 0.030 0.000 0.987 92 E CA 1.084 57.500 56.400 0.027 0.000 0.799 92 E CB -0.802 28.923 29.700 0.042 0.000 0.752 92 E HN 0.220 nan 8.360 nan 0.000 0.449 93 L N 0.197 121.474 121.223 0.089 0.000 2.093 93 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 93 L C 2.466 179.397 176.870 0.103 0.000 1.085 93 L CA 1.525 56.455 54.840 0.149 0.000 0.755 93 L CB -0.275 41.946 42.059 0.270 0.000 0.904 93 L HN 0.442 nan 8.230 nan 0.000 0.435 94 I N -1.228 119.310 120.570 -0.052 0.000 2.179 94 I HA -0.337 3.833 4.170 -0.000 0.000 0.242 94 I C 2.488 178.403 176.117 -0.337 0.000 1.088 94 I CA 1.397 62.432 61.300 -0.442 0.000 1.357 94 I CB -0.368 37.347 38.000 -0.476 0.000 1.051 94 I HN 0.279 nan 8.210 nan 0.000 0.409 95 L N 0.632 121.727 121.223 -0.214 0.000 2.042 95 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 95 L C 2.666 179.446 176.870 -0.151 0.000 1.076 95 L CA 1.712 56.433 54.840 -0.198 0.000 0.749 95 L CB -0.300 41.677 42.059 -0.136 0.000 0.893 95 L HN 0.244 nan 8.230 nan 0.000 0.432 96 K N -1.079 119.271 120.400 -0.084 0.000 2.001 96 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 96 K C 1.932 178.507 176.600 -0.041 0.000 1.048 96 K CA 1.997 58.257 56.287 -0.045 0.000 0.932 96 K CB -0.129 32.370 32.500 -0.002 0.000 0.715 96 K HN 0.300 nan 8.250 nan 0.000 0.437 97 T N 2.016 116.563 114.554 -0.011 0.000 2.635 97 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 97 T C 1.712 176.379 174.700 -0.054 0.000 1.040 97 T CA 1.183 63.300 62.100 0.028 0.000 1.156 97 T CB -0.219 68.759 68.868 0.183 0.000 0.863 97 T HN 0.017 nan 8.240 nan 0.000 0.430 98 L N 1.437 122.553 121.223 -0.178 0.000 2.046 98 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 98 L C 2.902 179.681 176.870 -0.153 0.000 1.077 98 L CA 2.053 56.760 54.840 -0.222 0.000 0.747 98 L CB -1.278 40.536 42.059 -0.408 0.000 0.896 98 L HN 0.347 nan 8.230 nan 0.000 0.432 99 K N -0.432 119.883 120.400 -0.142 0.000 2.026 99 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 99 K C 2.067 178.630 176.600 -0.063 0.000 1.048 99 K CA 1.835 58.057 56.287 -0.107 0.000 0.929 99 K CB -1.026 31.416 32.500 -0.096 0.000 0.713 99 K HN 0.515 nan 8.250 nan 0.000 0.439 100 E N -0.120 120.054 120.200 -0.043 0.000 2.118 100 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 100 E C 2.081 178.677 176.600 -0.008 0.000 0.992 100 E CA 1.215 57.604 56.400 -0.018 0.000 0.804 100 E CB -0.270 29.426 29.700 -0.006 0.000 0.741 100 E HN 0.581 nan 8.360 nan 0.000 0.458 101 I N 0.587 121.151 120.570 -0.010 0.000 2.226 101 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 101 I C 2.358 178.480 176.117 0.008 0.000 1.100 101 I CA 1.086 62.392 61.300 0.011 0.000 1.374 101 I CB -0.347 37.664 38.000 0.018 0.000 1.057 101 I HN 0.107 nan 8.210 nan 0.000 0.413 102 T N 0.184 114.727 114.554 -0.018 0.000 2.849 102 T HA -0.202 4.147 4.350 -0.000 0.000 0.270 102 T C 1.528 176.225 174.700 -0.005 0.000 1.066 102 T CA 1.323 63.411 62.100 -0.019 0.000 1.130 102 T CB -0.256 68.578 68.868 -0.057 0.000 0.864 102 T HN 0.402 nan 8.240 nan 0.000 0.481 103 E N -0.415 119.781 120.200 -0.006 0.000 2.502 103 E HA 0.224 4.574 4.350 -0.000 0.000 0.194 103 E C 1.582 178.192 176.600 0.016 0.000 1.062 103 E CA 0.251 56.652 56.400 0.001 0.000 0.867 103 E CB 0.035 29.732 29.700 -0.004 0.000 0.888 103 E HN 0.504 nan 8.360 nan 0.000 0.510 104 G N 1.767 110.582 108.800 0.025 0.000 2.179 104 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 104 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 104 G C 0.192 175.117 174.900 0.042 0.000 0.977 104 G CA 0.262 45.386 45.100 0.039 0.000 0.641 104 G HN 0.192 nan 8.290 nan 0.000 0.533 105 K N 0.646 121.065 120.400 0.031 0.000 2.219 105 K HA 0.469 4.789 4.320 -0.000 0.000 0.258 105 K C 0.649 177.268 176.600 0.032 0.000 1.008 105 K CA 0.498 56.803 56.287 0.030 0.000 0.928 105 K CB 0.674 33.184 32.500 0.017 0.000 0.983 105 K HN 0.255 nan 8.250 nan 0.000 0.484 106 T N -0.416 114.154 114.554 0.026 0.000 2.837 106 T HA 0.436 4.786 4.350 -0.000 0.000 0.285 106 T C -0.208 174.463 174.700 -0.048 0.000 0.984 106 T CA -0.830 61.264 62.100 -0.011 0.000 1.049 106 T CB 0.628 69.487 68.868 -0.014 0.000 0.947 106 T HN 0.407 nan 8.240 nan 0.000 0.472 107 V N 2.189 122.066 119.914 -0.061 0.000 3.158 107 V HA 0.739 4.859 4.120 -0.000 0.000 0.315 107 V C -0.884 175.170 176.094 -0.067 0.000 1.148 107 V CA -1.104 61.172 62.300 -0.040 0.000 1.042 107 V CB 2.003 33.835 31.823 0.015 0.000 1.101 107 V HN 0.842 nan 8.190 nan 0.000 0.448 108 Q N 0.920 120.699 119.800 -0.035 0.000 2.266 108 Q HA 0.690 5.030 4.340 -0.000 0.000 0.261 108 Q C -1.207 174.781 176.000 -0.020 0.000 0.985 108 Q CA -0.396 55.380 55.803 -0.045 0.000 0.873 108 Q CB 2.593 31.305 28.738 -0.043 0.000 1.306 108 Q HN 0.804 nan 8.270 nan 0.000 0.447 109 I N 3.249 123.789 120.570 -0.051 0.000 2.582 109 I HA 0.328 4.497 4.170 -0.000 0.000 0.292 109 I C -2.278 173.730 176.117 -0.181 0.000 1.066 109 I CA -2.224 59.010 61.300 -0.110 0.000 1.053 109 I CB 2.769 40.750 38.000 -0.031 0.000 1.241 109 I HN 0.307 nan 8.210 nan 0.000 0.421 110 P HA 0.132 nan 4.420 nan 0.000 0.272 110 P C -0.927 176.264 177.300 -0.181 0.000 1.240 110 P CA -0.178 62.782 63.100 -0.234 0.000 0.791 110 P CB 1.264 32.799 31.700 -0.274 0.000 0.978 111 V N 2.359 122.211 119.914 -0.103 0.000 2.444 111 V HA 0.229 4.349 4.120 -0.000 0.000 0.294 111 V C -0.577 175.479 176.094 -0.063 0.000 1.022 111 V CA -0.558 61.696 62.300 -0.076 0.000 0.850 111 V CB 1.033 32.812 31.823 -0.074 0.000 0.992 111 V HN 0.451 nan 8.190 nan 0.000 0.426 112 Y N 3.536 123.676 120.300 -0.266 0.000 2.342 112 Y HA 0.453 5.003 4.550 -0.000 0.000 0.334 112 Y C 0.154 175.704 175.900 -0.583 0.000 1.067 112 Y CA -0.699 57.156 58.100 -0.409 0.000 1.128 112 Y CB 1.411 39.584 38.460 -0.477 0.000 1.200 112 Y HN 0.671 nan 8.280 nan 0.000 0.464 113 D N 5.030 124.885 120.400 -0.909 0.000 2.317 113 D HA 0.070 4.710 4.640 -0.000 0.000 0.234 113 D C -0.052 175.720 176.300 -0.881 0.000 1.112 113 D CA -0.075 53.508 54.000 -0.695 0.000 0.840 113 D CB 0.557 41.074 40.800 -0.472 0.000 1.078 113 D HN 0.554 nan 8.370 nan 0.000 0.486 114 F N 2.446 122.184 119.950 -0.353 0.000 2.710 114 F HA -0.037 4.490 4.527 -0.001 0.000 0.298 114 F C 2.146 177.642 175.800 -0.507 0.000 1.137 114 F CA 0.052 57.827 58.000 -0.375 0.000 1.444 114 F CB 0.102 38.993 39.000 -0.181 0.000 1.111 114 F HN 0.302 nan 8.300 nan 0.000 0.580 115 V N -1.036 118.721 119.914 -0.261 0.000 2.878 115 V HA -0.100 4.019 4.120 -0.000 0.000 0.250 115 V C 1.948 177.833 176.094 -0.348 0.000 1.075 115 V CA 1.667 63.811 62.300 -0.259 0.000 1.096 115 V CB -0.454 31.285 31.823 -0.140 0.000 0.724 115 V HN 0.418 nan 8.190 nan 0.000 0.467 116 S N -2.256 113.215 115.700 -0.382 0.000 2.523 116 S HA 0.056 4.525 4.470 -0.000 0.000 0.217 116 S C 0.743 175.195 174.600 -0.246 0.000 0.996 116 S CA -0.087 57.953 58.200 -0.267 0.000 0.921 116 S CB -0.112 62.960 63.200 -0.214 0.000 0.829 116 S HN 0.618 nan 8.310 nan 0.000 0.495 117 H N 1.647 120.508 119.070 -0.348 0.000 2.791 117 H HA -0.125 4.431 4.556 -0.000 0.000 0.302 117 H C -0.482 174.584 175.328 -0.436 0.000 1.198 117 H CA 1.021 56.850 56.048 -0.365 0.000 1.145 117 H CB -2.432 27.269 29.762 -0.100 0.000 1.385 117 H HN 0.722 nan 8.280 nan 0.000 0.409 118 S N -0.426 114.892 115.700 -0.636 0.000 2.541 118 S HA 0.558 5.027 4.470 -0.000 0.000 0.280 118 S C 0.023 174.315 174.600 -0.514 0.000 1.112 118 S CA -1.253 56.697 58.200 -0.417 0.000 0.925 118 S CB 3.239 66.307 63.200 -0.221 0.000 1.067 118 S HN 0.385 nan 8.310 nan 0.000 0.479 119 R N 1.803 122.205 120.500 -0.163 0.000 2.421 119 R HA 0.212 4.552 4.340 -0.000 0.000 0.305 119 R C -0.176 176.058 176.300 -0.110 0.000 1.039 119 R CA 0.124 56.201 56.100 -0.037 0.000 1.003 119 R CB 0.196 30.539 30.300 0.072 0.000 0.959 119 R HN 0.598 nan 8.270 nan 0.000 0.427 120 K N 2.886 123.206 120.400 -0.133 0.000 2.180 120 K HA 0.029 4.349 4.320 -0.000 0.000 0.251 120 K C 1.358 177.913 176.600 -0.075 0.000 1.014 120 K CA 0.548 56.764 56.287 -0.117 0.000 0.913 120 K CB 0.786 33.212 32.500 -0.123 0.000 1.008 120 K HN 0.801 nan 8.250 nan 0.000 0.490 121 E N 2.232 122.392 120.200 -0.065 0.000 2.072 121 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 121 E C 0.694 177.267 176.600 -0.045 0.000 0.982 121 E CA 1.436 57.807 56.400 -0.048 0.000 0.803 121 E CB -0.748 28.927 29.700 -0.042 0.000 0.755 121 E HN 0.750 nan 8.360 nan 0.000 0.453 122 E N -0.553 119.619 120.200 -0.048 0.000 2.447 122 E HA 0.283 4.633 4.350 -0.000 0.000 0.259 122 E C 0.151 176.722 176.600 -0.048 0.000 1.196 122 E CA 0.439 56.814 56.400 -0.042 0.000 0.995 122 E CB 0.686 30.362 29.700 -0.040 0.000 0.974 122 E HN 0.205 nan 8.360 nan 0.000 0.465 123 T N -0.261 114.267 114.554 -0.043 0.000 2.923 123 T HA 0.364 4.714 4.350 -0.000 0.000 0.311 123 T C -1.442 173.231 174.700 -0.044 0.000 1.183 123 T CA -0.801 61.268 62.100 -0.052 0.000 1.020 123 T CB 1.531 70.369 68.868 -0.050 0.000 1.165 123 T HN 0.327 nan 8.240 nan 0.000 0.482 124 V N 4.003 123.888 119.914 -0.048 0.000 2.472 124 V HA 0.517 4.637 4.120 -0.000 0.000 0.290 124 V C 0.603 176.661 176.094 -0.059 0.000 1.037 124 V CA -0.567 61.711 62.300 -0.037 0.000 0.908 124 V CB 1.905 33.718 31.823 -0.017 0.000 0.985 124 V HN 1.081 nan 8.190 nan 0.000 0.454 125 T N 4.261 118.764 114.554 -0.084 0.000 2.856 125 T HA 0.518 4.868 4.350 -0.000 0.000 0.292 125 T C -0.330 174.234 174.700 -0.226 0.000 0.980 125 T CA -0.260 61.717 62.100 -0.206 0.000 1.091 125 T CB 1.251 69.941 68.868 -0.297 0.000 0.936 125 T HN 0.383 nan 8.240 nan 0.000 0.503 126 V N 4.325 124.075 119.914 -0.273 0.000 2.419 126 V HA 0.318 4.438 4.120 -0.000 0.000 0.287 126 V C -0.982 175.005 176.094 -0.179 0.000 1.017 126 V CA -1.071 61.150 62.300 -0.132 0.000 0.844 126 V CB 0.323 32.148 31.823 0.003 0.000 1.011 126 V HN 0.798 nan 8.190 nan 0.000 0.429 127 Y N 4.307 124.636 120.300 0.048 0.000 2.298 127 Y HA 0.436 4.985 4.550 -0.000 0.000 0.329 127 Y C -1.468 174.461 175.900 0.048 0.000 1.293 127 Y CA -2.244 55.882 58.100 0.043 0.000 1.388 127 Y CB -0.096 38.385 38.460 0.035 0.000 1.309 127 Y HN 0.432 nan 8.280 nan 0.000 0.544 128 P HA 0.165 nan 4.420 nan 0.000 0.269 128 P C -1.113 176.265 177.300 0.129 0.000 1.200 128 P CA 0.452 63.633 63.100 0.135 0.000 0.779 128 P CB 0.419 32.188 31.700 0.115 0.000 0.841 129 A N 1.022 123.907 122.820 0.108 0.000 2.610 129 A HA 0.387 4.707 4.320 -0.000 0.000 0.291 129 A C 0.215 177.861 177.584 0.102 0.000 1.086 129 A CA -0.517 51.582 52.037 0.104 0.000 0.677 129 A CB 0.791 19.859 19.000 0.113 0.000 1.278 129 A HN 0.435 nan 8.150 nan 0.000 0.414 130 D N -0.580 119.879 120.400 0.098 0.000 2.240 130 D HA 0.154 4.793 4.640 -0.000 0.000 0.206 130 D C 0.115 176.509 176.300 0.157 0.000 0.963 130 D CA 1.486 55.549 54.000 0.106 0.000 0.863 130 D CB 0.567 41.410 40.800 0.073 0.000 0.973 130 D HN 0.199 nan 8.370 nan 0.000 0.501 131 V N 1.265 121.273 119.914 0.157 0.000 2.638 131 V HA 0.324 4.444 4.120 -0.000 0.000 0.306 131 V C -0.435 175.764 176.094 0.175 0.000 1.052 131 V CA -0.740 61.688 62.300 0.213 0.000 0.885 131 V CB 2.896 34.837 31.823 0.198 0.000 0.999 131 V HN -0.256 nan 8.190 nan 0.000 0.424 132 V N 6.140 126.163 119.914 0.181 0.000 2.443 132 V HA 0.502 4.622 4.120 -0.000 0.000 0.293 132 V C -0.485 175.702 176.094 0.155 0.000 1.021 132 V CA -0.490 61.905 62.300 0.158 0.000 0.848 132 V CB 1.693 33.606 31.823 0.150 0.000 0.998 132 V HN 0.652 nan 8.190 nan 0.000 0.424 133 L N 5.189 126.496 121.223 0.140 0.000 2.275 133 L HA 0.569 4.909 4.340 -0.000 0.000 0.288 133 L C -0.821 176.136 176.870 0.145 0.000 1.046 133 L CA -0.223 54.677 54.840 0.101 0.000 0.805 133 L CB 1.286 43.383 42.059 0.063 0.000 1.193 133 L HN 0.566 nan 8.230 nan 0.000 0.426 134 F N 3.445 123.341 119.950 -0.090 0.000 2.460 134 F HA 0.440 4.966 4.527 -0.001 0.000 0.341 134 F C -0.203 175.496 175.800 -0.168 0.000 1.130 134 F CA -0.650 57.304 58.000 -0.077 0.000 0.962 134 F CB 1.207 40.209 39.000 0.004 0.000 1.171 134 F HN 0.509 nan 8.300 nan 0.000 0.436 135 E N 4.188 124.057 120.200 -0.553 0.000 2.199 135 E HA 0.880 5.230 4.350 -0.000 0.000 0.269 135 E C -0.665 175.597 176.600 -0.564 0.000 0.899 135 E CA -0.965 55.158 56.400 -0.461 0.000 0.772 135 E CB 1.897 31.435 29.700 -0.271 0.000 1.155 135 E HN 0.846 nan 8.360 nan 0.000 0.408 136 G N 1.515 110.036 108.800 -0.464 0.000 2.442 136 G HA2 0.256 4.215 3.960 -0.000 0.000 0.296 136 G HA3 0.256 4.215 3.960 -0.000 0.000 0.296 136 G C 0.367 175.065 174.900 -0.337 0.000 1.564 136 G CA -0.427 44.440 45.100 -0.389 0.000 0.828 136 G HN 0.868 nan 8.290 nan 0.000 0.571 137 I N -1.543 118.911 120.570 -0.193 0.000 2.502 137 I HA 0.071 4.241 4.170 -0.000 0.000 0.258 137 I C 0.877 176.922 176.117 -0.120 0.000 1.172 137 I CA 1.365 62.609 61.300 -0.092 0.000 1.430 137 I CB -0.157 37.903 38.000 0.101 0.000 1.086 137 I HN 0.215 nan 8.210 nan 0.000 0.440 138 L N 0.828 121.895 121.223 -0.261 0.000 3.347 138 L HA 0.449 4.789 4.340 -0.000 0.000 0.306 138 L C 1.887 178.664 176.870 -0.156 0.000 1.301 138 L CA -0.090 54.639 54.840 -0.184 0.000 0.985 138 L CB 0.685 42.606 42.059 -0.230 0.000 1.400 138 L HN 0.126 nan 8.230 nan 0.000 0.601 139 A N -0.167 122.525 122.820 -0.213 0.000 2.121 139 A HA -0.053 4.266 4.320 -0.000 0.000 0.218 139 A C 1.463 179.289 177.584 0.402 0.000 1.154 139 A CA 1.362 53.431 52.037 0.054 0.000 0.679 139 A CB -0.259 18.719 19.000 -0.037 0.000 0.795 139 A HN 0.386 nan 8.150 nan 0.000 0.458 140 F N -3.163 116.897 119.950 0.183 0.000 2.678 140 F HA 0.219 4.746 4.527 -0.001 0.000 0.305 140 F C 1.515 177.313 175.800 -0.003 0.000 1.090 140 F CA -1.322 56.750 58.000 0.121 0.000 1.272 140 F CB -1.179 37.919 39.000 0.164 0.000 1.060 140 F HN 0.350 nan 8.300 nan 0.000 0.576 141 Y N 1.524 121.900 120.300 0.127 0.000 2.049 141 Y HA -0.194 4.356 4.550 -0.000 0.000 0.277 141 Y C 1.798 177.683 175.900 -0.024 0.000 1.143 141 Y CA 1.517 59.649 58.100 0.053 0.000 1.115 141 Y CB -0.588 37.888 38.460 0.027 0.000 0.975 141 Y HN -0.040 nan 8.280 nan 0.000 0.487 142 S N 0.815 116.552 115.700 0.062 0.000 2.516 142 S HA -0.039 4.431 4.470 -0.000 0.000 0.282 142 S C 0.989 175.495 174.600 -0.158 0.000 1.286 142 S CA -0.075 58.088 58.200 -0.061 0.000 1.066 142 S CB 0.985 64.183 63.200 -0.003 0.000 0.884 142 S HN 0.625 nan 8.310 nan 0.000 0.491 143 Q N 3.367 123.046 119.800 -0.201 0.000 2.224 143 Q HA -0.069 4.271 4.340 -0.000 0.000 0.203 143 Q C 2.112 177.994 176.000 -0.197 0.000 0.970 143 Q CA 1.675 57.345 55.803 -0.222 0.000 0.865 143 Q CB -0.498 28.127 28.738 -0.188 0.000 0.922 143 Q HN 0.989 nan 8.270 nan 0.000 0.445 144 E N 0.039 120.139 120.200 -0.168 0.000 2.031 144 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 144 E C 1.919 178.366 176.600 -0.255 0.000 0.994 144 E CA 1.690 57.984 56.400 -0.176 0.000 0.800 144 E CB -1.126 28.491 29.700 -0.138 0.000 0.752 144 E HN 0.294 nan 8.360 nan 0.000 0.447 145 V N 0.984 120.734 119.914 -0.274 0.000 2.295 145 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 145 V C 2.703 178.417 176.094 -0.633 0.000 1.049 145 V CA 2.086 64.126 62.300 -0.433 0.000 1.024 145 V CB -0.595 31.040 31.823 -0.313 0.000 0.648 145 V HN 0.578 nan 8.190 nan 0.000 0.447 146 R N 0.224 120.513 120.500 -0.352 0.000 2.139 146 R HA -0.223 4.116 4.340 -0.000 0.000 0.243 146 R C 1.655 177.760 176.300 -0.325 0.000 1.145 146 R CA 2.036 57.986 56.100 -0.251 0.000 0.976 146 R CB -0.337 29.823 30.300 -0.234 0.000 0.866 146 R HN 0.523 nan 8.270 nan 0.000 0.449 147 D N 0.097 120.302 120.400 -0.325 0.000 2.349 147 D HA -0.061 4.579 4.640 -0.000 0.000 0.224 147 D C 1.241 177.369 176.300 -0.287 0.000 1.029 147 D CA 0.330 54.181 54.000 -0.249 0.000 0.879 147 D CB 0.280 40.967 40.800 -0.189 0.000 0.906 147 D HN 0.183 nan 8.370 nan 0.000 0.528 148 L N -0.142 120.790 121.223 -0.485 0.000 2.446 148 L HA 0.095 4.435 4.340 -0.000 0.000 0.219 148 L C 0.062 176.720 176.870 -0.353 0.000 1.116 148 L CA 0.471 55.034 54.840 -0.461 0.000 0.844 148 L CB -0.193 41.501 42.059 -0.610 0.000 0.970 148 L HN -0.165 nan 8.230 nan 0.000 0.457 149 F N -0.565 119.291 119.950 -0.156 0.000 2.424 149 F HA 0.264 4.791 4.527 -0.000 0.000 0.356 149 F C 1.529 177.193 175.800 -0.227 0.000 1.110 149 F CA -0.672 57.221 58.000 -0.178 0.000 1.161 149 F CB 0.560 39.486 39.000 -0.123 0.000 1.115 149 F HN -0.090 nan 8.300 nan 0.000 0.507 150 Q N 2.085 121.787 119.800 -0.165 0.000 2.435 150 Q HA 0.094 4.433 4.340 -0.000 0.000 0.207 150 Q C 0.122 176.013 176.000 -0.181 0.000 0.956 150 Q CA 0.718 56.355 55.803 -0.276 0.000 0.917 150 Q CB 0.236 28.571 28.738 -0.671 0.000 0.997 150 Q HN 0.706 nan 8.270 nan 0.000 0.497 151 M N -0.351 119.157 119.600 -0.155 0.000 2.365 151 M HA 0.360 4.840 4.480 -0.000 0.000 0.288 151 M C -2.005 174.252 176.300 -0.071 0.000 1.152 151 M CA -0.420 54.846 55.300 -0.057 0.000 0.948 151 M CB 1.669 34.297 32.600 0.047 0.000 1.729 151 M HN -0.268 nan 8.290 nan 0.000 0.487 152 K N 5.217 125.565 120.400 -0.087 0.000 2.426 152 K HA 0.727 5.047 4.320 -0.000 0.000 0.254 152 K C -1.661 174.984 176.600 0.075 0.000 0.936 152 K CA -0.641 55.571 56.287 -0.125 0.000 0.801 152 K CB 2.389 34.507 32.500 -0.636 0.000 1.139 152 K HN 0.629 nan 8.250 nan 0.000 0.424 153 L N 2.679 124.069 121.223 0.277 0.000 2.346 153 L HA 0.600 4.939 4.340 -0.000 0.000 0.274 153 L C -0.924 176.180 176.870 0.389 0.000 1.007 153 L CA -1.067 53.925 54.840 0.254 0.000 0.818 153 L CB 1.152 43.289 42.059 0.130 0.000 1.284 153 L HN 0.505 nan 8.230 nan 0.000 0.424 154 F N 2.087 122.158 119.950 0.201 0.000 2.493 154 F HA 0.567 5.094 4.527 -0.000 0.000 0.329 154 F C -0.476 175.382 175.800 0.096 0.000 1.126 154 F CA -0.683 57.420 58.000 0.170 0.000 0.937 154 F CB 1.691 40.819 39.000 0.213 0.000 1.146 154 F HN 0.033 nan 8.300 nan 0.000 0.442 155 V N 5.398 125.189 119.914 -0.206 0.000 2.385 155 V HA 0.220 4.340 4.120 -0.000 0.000 0.269 155 V C -0.495 175.632 176.094 0.055 0.000 1.043 155 V CA -0.468 61.798 62.300 -0.056 0.000 0.906 155 V CB 1.024 32.765 31.823 -0.137 0.000 0.995 155 V HN 0.566 nan 8.190 nan 0.000 0.467 156 D N 3.280 123.809 120.400 0.215 0.000 2.349 156 D HA 0.491 5.131 4.640 -0.000 0.000 0.232 156 D C -0.369 176.013 176.300 0.136 0.000 1.071 156 D CA 0.057 54.218 54.000 0.268 0.000 0.832 156 D CB 1.906 42.876 40.800 0.284 0.000 1.086 156 D HN 0.547 nan 8.370 nan 0.000 0.504 157 T N 2.023 116.639 114.554 0.103 0.000 2.900 157 T HA 0.193 4.543 4.350 -0.000 0.000 0.295 157 T C -0.548 174.173 174.700 0.034 0.000 1.044 157 T CA -0.841 61.287 62.100 0.046 0.000 0.995 157 T CB 1.743 70.614 68.868 0.005 0.000 1.072 157 T HN 0.151 nan 8.240 nan 0.000 0.473 158 D N 1.434 121.848 120.400 0.024 0.000 2.506 158 D HA 0.172 4.812 4.640 -0.000 0.000 0.234 158 D C 1.243 177.536 176.300 -0.010 0.000 1.143 158 D CA 0.094 54.103 54.000 0.016 0.000 0.871 158 D CB 0.788 41.595 40.800 0.011 0.000 1.190 158 D HN 0.614 nan 8.370 nan 0.000 0.459 159 A N 3.221 126.036 122.820 -0.008 0.000 1.902 159 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 159 A C 1.630 179.194 177.584 -0.033 0.000 1.181 159 A CA 1.844 53.865 52.037 -0.027 0.000 0.623 159 A CB -0.334 18.672 19.000 0.010 0.000 0.818 159 A HN 0.677 nan 8.150 nan 0.000 0.443 160 D N -1.076 119.309 120.400 -0.025 0.000 2.219 160 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 160 D C 1.569 177.830 176.300 -0.065 0.000 0.970 160 D CA 1.726 55.698 54.000 -0.048 0.000 0.851 160 D CB -1.240 39.543 40.800 -0.028 0.000 0.943 160 D HN 0.305 nan 8.370 nan 0.000 0.488 161 T N 0.183 114.708 114.554 -0.048 0.000 2.812 161 T HA -0.027 4.322 4.350 -0.000 0.000 0.264 161 T C 2.007 176.666 174.700 -0.069 0.000 1.042 161 T CA 0.976 63.047 62.100 -0.049 0.000 1.140 161 T CB 0.010 68.860 68.868 -0.031 0.000 0.870 161 T HN 0.146 nan 8.240 nan 0.000 0.445 162 R N 0.444 120.898 120.500 -0.076 0.000 2.066 162 R HA 0.106 4.445 4.340 -0.000 0.000 0.232 162 R C 2.473 178.689 176.300 -0.140 0.000 1.131 162 R CA 0.870 56.917 56.100 -0.089 0.000 0.955 162 R CB -0.544 29.704 30.300 -0.087 0.000 0.851 162 R HN 0.251 nan 8.270 nan 0.000 0.432 163 L N 0.509 121.602 121.223 -0.216 0.000 2.013 163 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 163 L C 2.358 179.067 176.870 -0.267 0.000 1.073 163 L CA 2.020 56.608 54.840 -0.420 0.000 0.753 163 L CB -0.634 41.124 42.059 -0.502 0.000 0.890 163 L HN 0.292 nan 8.230 nan 0.000 0.432 164 S N -0.327 115.269 115.700 -0.173 0.000 2.374 164 S HA -0.252 4.218 4.470 -0.000 0.000 0.227 164 S C 1.999 176.537 174.600 -0.103 0.000 1.037 164 S CA 1.519 59.648 58.200 -0.120 0.000 1.024 164 S CB -0.163 62.987 63.200 -0.084 0.000 0.861 164 S HN 0.482 nan 8.310 nan 0.000 0.456 165 R N 0.138 120.580 120.500 -0.098 0.000 2.073 165 R HA 0.046 4.386 4.340 -0.000 0.000 0.229 165 R C 2.622 178.871 176.300 -0.085 0.000 1.120 165 R CA 1.284 57.337 56.100 -0.079 0.000 0.967 165 R CB -0.442 29.818 30.300 -0.068 0.000 0.862 165 R HN 0.324 nan 8.270 nan 0.000 0.436 166 R N 1.452 121.890 120.500 -0.103 0.000 2.091 166 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 166 R C 1.942 178.191 176.300 -0.086 0.000 1.136 166 R CA 1.586 57.633 56.100 -0.089 0.000 0.959 166 R CB -0.924 29.320 30.300 -0.093 0.000 0.856 166 R HN 0.031 nan 8.270 nan 0.000 0.437 167 V N 0.661 120.510 119.914 -0.108 0.000 2.295 167 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 167 V C 2.384 178.444 176.094 -0.058 0.000 1.049 167 V CA 1.972 64.223 62.300 -0.081 0.000 1.024 167 V CB -0.435 31.331 31.823 -0.094 0.000 0.648 167 V HN 0.306 nan 8.190 nan 0.000 0.447 168 L N -0.521 120.666 121.223 -0.060 0.000 2.093 168 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 168 L C 2.734 179.577 176.870 -0.045 0.000 1.085 168 L CA 1.646 56.458 54.840 -0.046 0.000 0.755 168 L CB -0.582 41.451 42.059 -0.044 0.000 0.904 168 L HN 0.269 nan 8.230 nan 0.000 0.435 169 R N 0.275 120.742 120.500 -0.055 0.000 2.066 169 R HA -0.174 4.166 4.340 -0.000 0.000 0.232 169 R C 1.821 178.083 176.300 -0.063 0.000 1.131 169 R CA 1.882 57.946 56.100 -0.061 0.000 0.955 169 R CB -0.110 30.144 30.300 -0.077 0.000 0.851 169 R HN 0.267 nan 8.270 nan 0.000 0.432 170 D N 0.507 120.870 120.400 -0.061 0.000 2.097 170 D HA -0.134 4.505 4.640 -0.000 0.000 0.195 170 D C 1.928 178.209 176.300 -0.032 0.000 0.989 170 D CA 1.248 55.218 54.000 -0.051 0.000 0.827 170 D CB -0.119 40.663 40.800 -0.029 0.000 0.966 170 D HN 0.297 nan 8.370 nan 0.000 0.456 171 I N 0.133 120.688 120.570 -0.026 0.000 2.202 171 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 171 I C 2.409 178.514 176.117 -0.020 0.000 1.091 171 I CA 0.829 62.118 61.300 -0.018 0.000 1.368 171 I CB -0.220 37.769 38.000 -0.017 0.000 1.058 171 I HN -0.014 nan 8.210 nan 0.000 0.410 172 S N 0.864 116.550 115.700 -0.025 0.000 2.374 172 S HA -0.195 4.275 4.470 -0.000 0.000 0.207 172 S C 1.877 176.464 174.600 -0.022 0.000 1.042 172 S CA 1.448 59.635 58.200 -0.022 0.000 1.034 172 S CB -0.344 62.841 63.200 -0.024 0.000 1.018 172 S HN 0.372 nan 8.310 nan 0.000 0.419 173 E N 0.282 120.467 120.200 -0.026 0.000 2.204 173 E HA -0.040 4.310 4.350 -0.000 0.000 0.195 173 E C 1.738 178.329 176.600 -0.015 0.000 0.990 173 E CA 0.738 57.127 56.400 -0.018 0.000 0.821 173 E CB -0.007 29.680 29.700 -0.021 0.000 0.750 173 E HN 0.454 nan 8.360 nan 0.000 0.477 174 R N -0.322 120.159 120.500 -0.031 0.000 2.577 174 R HA 0.174 4.514 4.340 -0.000 0.000 0.344 174 R C 0.282 176.560 176.300 -0.038 0.000 1.037 174 R CA 0.240 56.321 56.100 -0.032 0.000 1.102 174 R CB 1.098 31.360 30.300 -0.064 0.000 1.313 174 R HN 0.039 nan 8.270 nan 0.000 0.561 175 G N 2.878 111.662 108.800 -0.027 0.000 2.290 175 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.270 175 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.270 175 G C -0.302 174.594 174.900 -0.006 0.000 0.891 175 G CA 0.462 45.551 45.100 -0.019 0.000 1.321 175 G HN 0.291 nan 8.290 nan 0.000 0.425 176 R N 0.383 120.885 120.500 0.004 0.000 2.855 176 R HA 0.487 4.827 4.340 -0.000 0.000 0.266 176 R C -0.867 175.447 176.300 0.024 0.000 1.034 176 R CA -1.112 55.004 56.100 0.027 0.000 0.944 176 R CB 1.474 31.798 30.300 0.041 0.000 1.219 176 R HN 0.311 nan 8.270 nan 0.000 0.474 177 D N 1.651 122.074 120.400 0.037 0.000 2.193 177 D HA 0.045 4.685 4.640 -0.000 0.000 0.249 177 D C 1.171 177.489 176.300 0.030 0.000 1.034 177 D CA -0.589 53.429 54.000 0.030 0.000 0.902 177 D CB 1.738 42.559 40.800 0.035 0.000 1.182 177 D HN 0.174 nan 8.370 nan 0.000 0.436 178 L N 1.506 122.741 121.223 0.019 0.000 1.971 178 L HA -0.235 4.104 4.340 -0.000 0.000 0.215 178 L C 1.735 178.621 176.870 0.027 0.000 1.072 178 L CA 2.037 56.886 54.840 0.014 0.000 0.758 178 L CB -0.537 41.526 42.059 0.005 0.000 0.889 178 L HN 0.463 nan 8.230 nan 0.000 0.433 179 E N -0.853 119.366 120.200 0.031 0.000 2.153 179 E HA -0.272 4.077 4.350 -0.000 0.000 0.194 179 E C 2.136 178.773 176.600 0.061 0.000 0.988 179 E CA 1.166 57.590 56.400 0.040 0.000 0.811 179 E CB -0.040 29.681 29.700 0.035 0.000 0.746 179 E HN 0.561 nan 8.360 nan 0.000 0.466 180 Q N 0.618 120.458 119.800 0.067 0.000 2.079 180 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 180 Q C 2.191 178.262 176.000 0.117 0.000 0.974 180 Q CA 1.136 56.995 55.803 0.093 0.000 0.840 180 Q CB 0.002 28.796 28.738 0.094 0.000 0.898 180 Q HN 0.328 nan 8.270 nan 0.000 0.430 181 I N 0.887 121.516 120.570 0.097 0.000 2.127 181 I HA -0.340 3.830 4.170 -0.000 0.000 0.241 181 I C 2.378 178.578 176.117 0.140 0.000 1.075 181 I CA 1.092 62.458 61.300 0.109 0.000 1.334 181 I CB -0.408 37.624 38.000 0.053 0.000 1.040 181 I HN 0.226 nan 8.210 nan 0.000 0.405 182 L N -0.062 121.219 121.223 0.097 0.000 2.083 182 L HA -0.210 4.129 4.340 -0.000 0.000 0.209 182 L C 2.772 179.735 176.870 0.156 0.000 1.083 182 L CA 1.487 56.395 54.840 0.113 0.000 0.752 182 L CB -0.726 41.369 42.059 0.059 0.000 0.899 182 L HN 0.294 nan 8.230 nan 0.000 0.433 183 S N -0.501 115.275 115.700 0.126 0.000 2.368 183 S HA -0.270 4.200 4.470 -0.000 0.000 0.224 183 S C 2.035 176.725 174.600 0.151 0.000 1.029 183 S CA 1.624 59.891 58.200 0.113 0.000 0.988 183 S CB -0.122 63.138 63.200 0.099 0.000 0.838 183 S HN 0.474 nan 8.310 nan 0.000 0.462 184 Q N -1.169 118.764 119.800 0.222 0.000 2.079 184 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 184 Q C 1.975 178.152 176.000 0.295 0.000 0.974 184 Q CA 1.734 57.733 55.803 0.327 0.000 0.840 184 Q CB -0.394 28.538 28.738 0.323 0.000 0.898 184 Q HN 0.761 nan 8.270 nan 0.000 0.430 185 Y N 0.804 121.189 120.300 0.141 0.000 2.097 185 Y HA -0.252 4.298 4.550 0.000 0.000 0.282 185 Y C 1.969 177.912 175.900 0.071 0.000 1.152 185 Y CA 1.670 59.834 58.100 0.107 0.000 1.136 185 Y CB -0.131 38.366 38.460 0.062 0.000 0.975 185 Y HN 0.176 nan 8.280 nan 0.000 0.498 186 I N -0.561 120.092 120.570 0.138 0.000 2.493 186 I HA -0.227 3.943 4.170 -0.000 0.000 0.254 186 I C 1.961 178.017 176.117 -0.101 0.000 1.160 186 I CA 1.658 62.972 61.300 0.023 0.000 1.445 186 I CB -1.583 36.460 38.000 0.072 0.000 1.086 186 I HN 0.304 nan 8.210 nan 0.000 0.433 187 T N -0.202 114.259 114.554 -0.155 0.000 3.010 187 T HA 0.094 4.444 4.350 -0.000 0.000 0.252 187 T C 1.436 175.721 174.700 -0.693 0.000 1.047 187 T CA 0.908 62.741 62.100 -0.444 0.000 1.140 187 T CB 0.095 68.610 68.868 -0.588 0.000 0.885 187 T HN 0.096 nan 8.240 nan 0.000 0.464 188 F N -0.084 119.859 119.950 -0.012 0.000 2.537 188 F HA 0.280 4.807 4.527 -0.001 0.000 0.275 188 F C 2.206 178.000 175.800 -0.010 0.000 0.947 188 F CA -0.226 57.774 58.000 0.000 0.000 1.238 188 F CB -0.689 38.317 39.000 0.010 0.000 1.071 188 F HN -0.176 nan 8.300 nan 0.000 0.749 189 V N 1.216 121.197 119.914 0.113 0.000 2.219 189 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 189 V C 2.424 178.432 176.094 -0.144 0.000 1.053 189 V CA 2.455 64.739 62.300 -0.026 0.000 1.009 189 V CB -0.794 30.939 31.823 -0.150 0.000 0.636 189 V HN 0.267 nan 8.190 nan 0.000 0.445 190 K N 0.308 120.432 120.400 -0.460 0.000 2.009 190 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 190 K C 0.029 176.630 176.600 0.002 0.000 1.049 190 K CA 2.024 58.151 56.287 -0.267 0.000 0.929 190 K CB -1.138 31.160 32.500 -0.336 0.000 0.714 190 K HN 0.393 nan 8.250 nan 0.000 0.440 191 P HA -0.114 nan 4.420 nan 0.000 0.216 191 P C 0.813 178.141 177.300 0.047 0.000 1.153 191 P CA 1.776 64.878 63.100 0.003 0.000 0.848 191 P CB -0.007 31.674 31.700 -0.033 0.000 0.787 192 A N -1.307 121.606 122.820 0.154 0.000 1.930 192 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 192 A C 2.066 179.802 177.584 0.252 0.000 1.175 192 A CA 1.152 53.369 52.037 0.299 0.000 0.627 192 A CB -1.790 17.453 19.000 0.404 0.000 0.815 192 A HN 0.143 nan 8.150 nan 0.000 0.443 193 F N 1.143 121.148 119.950 0.092 0.000 2.102 193 F HA -0.156 4.372 4.527 0.000 0.000 0.298 193 F C 2.129 177.968 175.800 0.065 0.000 1.105 193 F CA 2.235 60.293 58.000 0.097 0.000 1.239 193 F CB -0.310 38.729 39.000 0.064 0.000 0.991 193 F HN 0.358 nan 8.300 nan 0.000 0.474 194 E N -0.395 119.782 120.200 -0.038 0.000 2.150 194 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 194 E C 2.042 178.505 176.600 -0.228 0.000 0.985 194 E CA 1.263 57.570 56.400 -0.154 0.000 0.814 194 E CB -0.211 29.484 29.700 -0.010 0.000 0.752 194 E HN 0.635 nan 8.360 nan 0.000 0.466 195 E N -0.461 119.568 120.200 -0.285 0.000 2.140 195 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 195 E C 1.173 177.411 176.600 -0.603 0.000 0.973 195 E CA 0.601 56.684 56.400 -0.529 0.000 0.829 195 E CB 0.231 29.433 29.700 -0.829 0.000 0.781 195 E HN 0.146 nan 8.360 nan 0.000 0.466 196 F N -0.746 119.185 119.950 -0.031 0.000 2.557 196 F HA 0.145 4.672 4.527 -0.001 0.000 0.278 196 F C 2.234 178.071 175.800 0.063 0.000 1.051 196 F CA -0.165 57.845 58.000 0.017 0.000 1.357 196 F CB -0.708 38.172 39.000 -0.199 0.000 1.104 196 F HN 0.190 nan 8.300 nan 0.000 0.654 197 C N 0.970 120.350 119.300 0.132 0.000 2.762 197 C HA -0.036 4.423 4.460 -0.000 0.000 0.288 197 C C 2.725 177.698 174.990 -0.028 0.000 1.272 197 C CA 0.661 59.726 59.018 0.079 0.000 1.729 197 C CB -1.125 26.669 27.740 0.089 0.000 2.135 197 C HN 0.501 nan 8.230 nan 0.000 0.482 198 L N 1.137 122.054 121.223 -0.510 0.000 2.034 198 L HA -0.160 4.180 4.340 -0.000 0.000 0.217 198 L C -0.454 176.272 176.870 -0.240 0.000 1.077 198 L CA 2.465 57.022 54.840 -0.471 0.000 0.769 198 L CB -1.767 39.919 42.059 -0.621 0.000 0.890 198 L HN 0.309 nan 8.230 nan 0.000 0.435 199 P HA -0.179 nan 4.420 nan 0.000 0.217 199 P C 1.501 178.804 177.300 0.005 0.000 1.148 199 P CA 2.043 65.101 63.100 -0.069 0.000 0.828 199 P CB -0.227 31.471 31.700 -0.002 0.000 0.783 200 T N -3.189 111.486 114.554 0.201 0.000 3.051 200 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 200 T C 1.738 176.667 174.700 0.380 0.000 1.127 200 T CA 0.722 63.128 62.100 0.510 0.000 1.107 200 T CB -0.666 68.585 68.868 0.639 0.000 0.898 200 T HN 0.114 nan 8.240 nan 0.000 0.517 201 K N 2.079 122.420 120.400 -0.097 0.000 2.152 201 K HA -0.158 4.161 4.320 -0.000 0.000 0.206 201 K C 2.309 178.778 176.600 -0.217 0.000 1.048 201 K CA 1.539 57.556 56.287 -0.450 0.000 0.933 201 K CB -0.239 31.644 32.500 -1.028 0.000 0.721 201 K HN 0.667 nan 8.250 nan 0.000 0.447 202 K N -0.673 119.546 120.400 -0.302 0.000 2.442 202 K HA -0.172 4.148 4.320 -0.000 0.000 0.199 202 K C 0.827 177.183 176.600 -0.406 0.000 1.044 202 K CA 1.377 57.434 56.287 -0.384 0.000 0.941 202 K CB -0.167 32.033 32.500 -0.500 0.000 0.759 202 K HN 0.201 nan 8.250 nan 0.000 0.472 203 Y N 1.056 121.335 120.300 -0.035 0.000 2.497 203 Y HA 0.320 4.869 4.550 -0.001 0.000 0.265 203 Y C 1.251 177.058 175.900 -0.154 0.000 1.111 203 Y CA -0.247 57.794 58.100 -0.098 0.000 1.288 203 Y CB -0.036 38.343 38.460 -0.134 0.000 1.082 203 Y HN 0.105 nan 8.280 nan 0.000 0.536 204 A N 0.851 123.714 122.820 0.073 0.000 2.531 204 A HA -0.005 4.315 4.320 -0.000 0.000 0.236 204 A C 0.900 178.493 177.584 0.014 0.000 1.062 204 A CA 0.213 52.293 52.037 0.073 0.000 0.760 204 A CB 0.104 19.263 19.000 0.265 0.000 0.995 204 A HN 0.365 nan 8.150 nan 0.000 0.501 205 D N 0.092 120.490 120.400 -0.004 0.000 2.305 205 D HA 0.140 4.780 4.640 -0.000 0.000 0.206 205 D C -0.228 176.069 176.300 -0.004 0.000 0.974 205 D CA 1.135 55.124 54.000 -0.019 0.000 0.871 205 D CB 0.426 41.199 40.800 -0.045 0.000 0.947 205 D HN 0.221 nan 8.370 nan 0.000 0.516 206 V N 1.719 121.655 119.914 0.037 0.000 2.711 206 V HA 0.298 4.418 4.120 -0.000 0.000 0.304 206 V C -0.434 175.729 176.094 0.115 0.000 1.097 206 V CA -0.724 61.606 62.300 0.050 0.000 0.906 206 V CB 2.736 34.575 31.823 0.026 0.000 1.015 206 V HN -0.119 nan 8.190 nan 0.000 0.427 207 I N 5.255 125.891 120.570 0.109 0.000 2.359 207 I HA 0.496 4.666 4.170 -0.000 0.000 0.294 207 I C -0.492 175.707 176.117 0.136 0.000 0.987 207 I CA -0.439 60.961 61.300 0.167 0.000 1.225 207 I CB 1.677 39.745 38.000 0.113 0.000 1.366 207 I HN 0.468 nan 8.210 nan 0.000 0.466 208 I N 8.382 129.048 120.570 0.160 0.000 2.412 208 I HA 0.270 4.439 4.170 -0.000 0.000 0.279 208 I C -2.190 173.989 176.117 0.104 0.000 1.063 208 I CA -1.890 59.474 61.300 0.106 0.000 1.193 208 I CB 0.838 38.886 38.000 0.079 0.000 1.370 208 I HN 0.248 nan 8.210 nan 0.000 0.479 209 P HA 0.136 nan 4.420 nan 0.000 0.271 209 P C 0.053 177.387 177.300 0.057 0.000 1.218 209 P CA 0.030 63.178 63.100 0.080 0.000 0.780 209 P CB 0.814 32.553 31.700 0.065 0.000 0.901 210 R N 0.305 120.834 120.500 0.050 0.000 3.977 210 R HA -0.220 4.120 4.340 -0.000 0.000 0.428 210 R C 1.225 177.538 176.300 0.023 0.000 1.079 210 R CA 0.816 56.934 56.100 0.031 0.000 1.269 210 R CB -2.415 27.901 30.300 0.026 0.000 1.856 210 R HN 0.956 nan 8.270 nan 0.000 0.551 211 G N -0.567 108.250 108.800 0.028 0.000 2.582 211 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.288 211 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.288 211 G C 0.879 175.785 174.900 0.011 0.000 1.247 211 G CA 1.263 46.370 45.100 0.013 0.000 0.972 211 G HN 0.793 nan 8.290 nan 0.000 0.557 212 A N -0.946 121.875 122.820 0.002 0.000 2.032 212 A HA -0.029 4.291 4.320 -0.000 0.000 0.221 212 A C 1.951 179.540 177.584 0.008 0.000 1.165 212 A CA 2.513 54.552 52.037 0.003 0.000 0.645 212 A CB -0.500 18.499 19.000 -0.003 0.000 0.807 212 A HN 0.673 nan 8.150 nan 0.000 0.453 213 D N -0.136 120.268 120.400 0.007 0.000 2.310 213 D HA -0.091 4.549 4.640 -0.000 0.000 0.212 213 D C 0.547 176.855 176.300 0.013 0.000 0.965 213 D CA 0.490 54.495 54.000 0.009 0.000 0.879 213 D CB -0.281 40.523 40.800 0.007 0.000 0.921 213 D HN 0.345 nan 8.370 nan 0.000 0.510 214 N N 1.427 120.137 118.700 0.017 0.000 3.124 214 N HA 0.028 4.768 4.740 -0.000 0.000 0.284 214 N C 1.275 176.798 175.510 0.022 0.000 1.209 214 N CA -0.082 52.981 53.050 0.022 0.000 1.149 214 N CB -0.138 38.366 38.487 0.028 0.000 1.434 214 N HN 0.179 nan 8.380 nan 0.000 0.529 215 L N 0.475 121.709 121.223 0.018 0.000 2.187 215 L HA -0.167 4.173 4.340 -0.000 0.000 0.213 215 L C 1.942 178.825 176.870 0.022 0.000 1.100 215 L CA 0.749 55.601 54.840 0.019 0.000 0.765 215 L CB -0.170 41.898 42.059 0.016 0.000 0.904 215 L HN 0.233 nan 8.230 nan 0.000 0.437 216 V N 0.047 119.974 119.914 0.022 0.000 2.307 216 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 216 V C 2.765 178.876 176.094 0.028 0.000 1.045 216 V CA 1.796 64.110 62.300 0.023 0.000 1.024 216 V CB -0.827 31.009 31.823 0.022 0.000 0.651 216 V HN 0.474 nan 8.190 nan 0.000 0.449 217 A N -0.022 122.816 122.820 0.029 0.000 1.898 217 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 217 A C 2.177 179.782 177.584 0.036 0.000 1.181 217 A CA 1.804 53.861 52.037 0.033 0.000 0.620 217 A CB -0.539 18.483 19.000 0.037 0.000 0.819 217 A HN 0.501 nan 8.150 nan 0.000 0.442 218 I N -0.032 120.558 120.570 0.034 0.000 2.315 218 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 218 I C 2.201 178.341 176.117 0.038 0.000 1.117 218 I CA 0.940 62.261 61.300 0.035 0.000 1.404 218 I CB -0.430 37.588 38.000 0.029 0.000 1.071 218 I HN 0.331 nan 8.210 nan 0.000 0.419 219 N N 0.931 119.651 118.700 0.034 0.000 2.120 219 N HA -0.112 4.627 4.740 -0.000 0.000 0.188 219 N C 2.008 177.544 175.510 0.043 0.000 1.024 219 N CA 1.245 54.315 53.050 0.034 0.000 0.852 219 N CB -0.194 38.309 38.487 0.027 0.000 1.003 219 N HN 0.328 nan 8.380 nan 0.000 0.424 220 L N 0.819 122.069 121.223 0.046 0.000 2.083 220 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 220 L C 2.176 179.097 176.870 0.086 0.000 1.083 220 L CA 0.814 55.690 54.840 0.060 0.000 0.752 220 L CB -0.291 41.799 42.059 0.052 0.000 0.899 220 L HN 0.139 nan 8.230 nan 0.000 0.433 221 I N -0.486 120.126 120.570 0.069 0.000 2.163 221 I HA -0.247 3.923 4.170 -0.000 0.000 0.240 221 I C 2.559 178.740 176.117 0.107 0.000 1.081 221 I CA 1.478 62.827 61.300 0.080 0.000 1.353 221 I CB -0.405 37.629 38.000 0.056 0.000 1.054 221 I HN 0.169 nan 8.210 nan 0.000 0.407 222 V N -0.849 119.110 119.914 0.075 0.000 2.490 222 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 222 V C 2.353 178.477 176.094 0.050 0.000 1.061 222 V CA 1.914 64.250 62.300 0.060 0.000 1.064 222 V CB -0.922 30.925 31.823 0.041 0.000 0.670 222 V HN 0.396 nan 8.190 nan 0.000 0.461 223 Q N 0.061 119.896 119.800 0.058 0.000 2.119 223 Q HA -0.193 4.147 4.340 -0.000 0.000 0.201 223 Q C 2.330 178.354 176.000 0.041 0.000 0.972 223 Q CA 2.124 57.950 55.803 0.038 0.000 0.847 223 Q CB -0.741 28.021 28.738 0.041 0.000 0.903 223 Q HN 0.886 nan 8.270 nan 0.000 0.433 224 H N -0.240 118.828 119.070 -0.004 0.000 2.357 224 H HA -0.049 4.507 4.556 -0.000 0.000 0.301 224 H C 1.856 177.154 175.328 -0.050 0.000 1.082 224 H CA 1.682 57.726 56.048 -0.006 0.000 1.342 224 H CB 0.028 29.807 29.762 0.028 0.000 1.389 224 H HN 0.336 nan 8.280 nan 0.000 0.511 225 I N 0.707 121.341 120.570 0.107 0.000 2.226 225 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 225 I C 2.730 178.728 176.117 -0.198 0.000 1.100 225 I CA 1.158 62.410 61.300 -0.080 0.000 1.374 225 I CB -0.299 37.694 38.000 -0.012 0.000 1.057 225 I HN 0.290 nan 8.210 nan 0.000 0.413 226 Q N 0.567 120.304 119.800 -0.106 0.000 2.084 226 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 226 Q C 1.819 177.739 176.000 -0.133 0.000 0.978 226 Q CA 1.786 57.526 55.803 -0.105 0.000 0.844 226 Q CB -0.097 28.608 28.738 -0.055 0.000 0.898 226 Q HN 0.462 nan 8.270 nan 0.000 0.426 227 D N 0.395 120.706 120.400 -0.148 0.000 2.144 227 D HA -0.132 4.507 4.640 -0.000 0.000 0.199 227 D C 1.706 177.892 176.300 -0.191 0.000 0.984 227 D CA 0.978 54.881 54.000 -0.162 0.000 0.834 227 D CB -0.108 40.578 40.800 -0.191 0.000 0.955 227 D HN 0.278 nan 8.370 nan 0.000 0.465 228 I N 0.007 120.419 120.570 -0.264 0.000 2.439 228 I HA -0.180 3.989 4.170 -0.000 0.000 0.251 228 I C 1.225 177.212 176.117 -0.217 0.000 1.139 228 I CA 0.426 61.578 61.300 -0.246 0.000 1.438 228 I CB 0.063 37.869 38.000 -0.324 0.000 1.085 228 I HN -0.030 nan 8.210 nan 0.000 0.427 229 L N 0.648 121.726 121.223 -0.242 0.000 2.645 229 L HA 0.109 4.448 4.340 -0.000 0.000 0.235 229 L C 0.175 176.985 176.870 -0.099 0.000 1.150 229 L CA 0.748 55.486 54.840 -0.170 0.000 0.911 229 L CB -1.327 40.626 42.059 -0.176 0.000 1.077 229 L HN 0.244 nan 8.230 nan 0.000 0.438 230 N N 0.000 118.643 118.700 -0.094 0.000 1.763 230 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 230 N CA 0.000 53.012 53.050 -0.063 0.000 0.885 230 N CB 0.000 38.451 38.487 -0.061 0.000 1.341 230 N HN 0.000 nan 8.380 nan 0.000 0.667