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 1gcd_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGVPAIQPVL XXXXXIVNGE EAVPGSWPWQ VSLQDKTGFH FcGGSLINEN DATA SEQUENCE WVVTAAHcGV TTSDVVVAGE FDQGSSSEKI QKLKIAKVFK NSKYNSLTIN DATA SEQUENCE NDITLLKLST AASFSQTVSA VcLPSASDDF AAGTTcVTTG WGLTRYXXXN DATA SEQUENCE TPDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE cKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN 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 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.136 174.090 0.077 0.000 1.270 1 c CA 0.000 56.373 56.329 0.073 0.000 1.963 1 c CB 0.000 42.533 42.510 0.038 0.000 2.134 2 G N -0.174 108.669 108.800 0.072 0.000 2.212 2 G HA2 -0.095 3.867 3.960 0.002 0.000 0.267 2 G HA3 -0.095 3.867 3.960 0.002 0.000 0.267 2 G C -0.149 174.966 174.900 0.357 0.000 1.002 2 G CA 0.645 45.816 45.100 0.118 0.000 0.729 2 G HN 1.936 nan 8.290 nan 0.000 0.517 3 V N 1.390 121.487 119.914 0.305 0.000 2.289 3 V HA 0.346 4.467 4.120 0.002 0.000 0.272 3 V C -1.658 174.565 176.094 0.215 0.000 1.026 3 V CA -1.602 60.857 62.300 0.265 0.000 0.807 3 V CB 1.446 33.350 31.823 0.135 0.000 1.044 3 V HN 0.154 nan 8.190 nan 0.000 0.443 4 P HA 0.198 nan 4.420 nan 0.000 0.266 4 P C 0.883 178.166 177.300 -0.030 0.000 1.195 4 P CA 0.037 63.141 63.100 0.008 0.000 0.768 4 P CB 1.129 32.714 31.700 -0.193 0.000 0.838 5 A N 3.580 126.363 122.820 -0.063 0.000 1.930 5 A HA -0.033 4.288 4.320 0.002 0.000 0.217 5 A C 0.990 178.520 177.584 -0.089 0.000 1.175 5 A CA 0.998 53.002 52.037 -0.056 0.000 0.627 5 A CB -0.691 18.279 19.000 -0.050 0.000 0.815 5 A HN 0.568 nan 8.150 nan 0.000 0.443 6 I N 0.659 121.142 120.570 -0.145 0.000 2.307 6 I HA 0.132 4.304 4.170 0.002 0.000 0.287 6 I C 0.168 176.141 176.117 -0.241 0.000 1.054 6 I CA -0.289 60.902 61.300 -0.181 0.000 1.218 6 I CB 1.180 39.056 38.000 -0.207 0.000 1.398 6 I HN 0.332 nan 8.210 nan 0.000 0.475 7 Q N 8.957 128.647 119.800 -0.182 0.000 2.255 7 Q HA 0.150 4.491 4.340 0.002 0.000 0.280 7 Q C -2.094 173.740 176.000 -0.276 0.000 1.068 7 Q CA -1.380 54.314 55.803 -0.181 0.000 0.911 7 Q CB 0.707 29.394 28.738 -0.084 0.000 1.157 7 Q HN 0.310 nan 8.270 nan 0.000 0.380 8 P HA -0.004 nan 4.420 nan 0.000 0.271 8 P C -1.119 176.049 177.300 -0.220 0.000 1.216 8 P CA -0.027 62.713 63.100 -0.600 0.000 0.776 8 P CB 0.886 31.796 31.700 -1.317 0.000 0.881 9 V N 4.666 124.493 119.914 -0.144 0.000 2.409 9 V HA 0.289 4.411 4.120 0.002 0.000 0.291 9 V C 0.749 176.870 176.094 0.046 0.000 1.020 9 V CA -0.575 61.709 62.300 -0.027 0.000 0.848 9 V CB 1.217 33.015 31.823 -0.042 0.000 0.990 9 V HN 0.430 nan 8.190 nan 0.000 0.430 17 V N 5.654 125.576 119.914 0.013 0.000 2.383 17 V HA 0.382 4.503 4.120 0.002 0.000 0.275 17 V C 0.647 176.749 176.094 0.013 0.000 1.036 17 V CA 0.105 62.419 62.300 0.023 0.000 0.889 17 V CB 0.981 32.826 31.823 0.038 0.000 0.985 17 V HN 0.995 nan 8.190 nan 0.000 0.459 18 N N 2.342 121.049 118.700 0.012 0.000 3.003 18 N HA -0.131 4.611 4.740 0.002 0.000 0.237 18 N C 0.653 176.165 175.510 0.003 0.000 0.969 18 N CA 0.779 53.835 53.050 0.010 0.000 0.941 18 N CB -0.922 37.572 38.487 0.012 0.000 1.098 18 N HN 0.902 nan 8.380 nan 0.000 0.563 19 G N -0.596 108.200 108.800 -0.007 0.000 2.494 19 G HA2 0.592 4.554 3.960 0.002 0.000 0.270 19 G HA3 0.592 4.554 3.960 0.002 0.000 0.270 19 G C -0.334 174.562 174.900 -0.006 0.000 1.423 19 G CA 0.097 45.186 45.100 -0.018 0.000 1.055 19 G HN 0.204 nan 8.290 nan 0.000 0.536 20 E N -1.500 118.696 120.200 -0.008 0.000 2.390 20 E HA 0.299 4.651 4.350 0.002 0.000 0.277 20 E C -1.014 175.597 176.600 0.018 0.000 0.939 20 E CA -0.662 55.746 56.400 0.013 0.000 0.769 20 E CB 2.373 32.091 29.700 0.031 0.000 1.251 20 E HN 0.514 nan 8.360 nan 0.000 0.450 21 E N 1.086 121.311 120.200 0.041 0.000 2.376 21 E HA 0.366 4.717 4.350 0.002 0.000 0.266 21 E C -0.726 175.948 176.600 0.124 0.000 1.009 21 E CA -0.228 56.223 56.400 0.085 0.000 0.902 21 E CB 0.641 30.418 29.700 0.129 0.000 0.972 21 E HN 0.525 nan 8.360 nan 0.000 0.439 22 A N 3.459 126.387 122.820 0.181 0.000 2.287 22 A HA 0.285 4.606 4.320 0.002 0.000 0.273 22 A C -0.350 177.280 177.584 0.076 0.000 1.091 22 A CA -0.635 51.514 52.037 0.188 0.000 0.817 22 A CB 0.837 20.014 19.000 0.295 0.000 1.069 22 A HN 0.489 nan 8.150 nan 0.000 0.492 23 V N 2.460 122.318 119.914 -0.094 0.000 2.555 23 V HA 0.191 4.313 4.120 0.002 0.000 0.286 23 V C -2.055 173.806 176.094 -0.389 0.000 1.044 23 V CA -1.020 61.130 62.300 -0.250 0.000 1.026 23 V CB 0.756 32.432 31.823 -0.245 0.000 0.981 23 V HN 0.736 nan 8.190 nan 0.000 0.480 24 P HA 0.113 nan 4.420 nan 0.000 0.261 24 P C 0.941 178.027 177.300 -0.357 0.000 1.183 24 P CA 1.429 64.059 63.100 -0.783 0.000 0.761 24 P CB 0.334 31.453 31.700 -0.967 0.000 0.785 25 G N 2.891 111.573 108.800 -0.198 0.000 2.168 25 G HA2 -0.328 3.634 3.960 0.002 0.000 0.263 25 G HA3 -0.328 3.634 3.960 0.002 0.000 0.263 25 G C 1.157 175.871 174.900 -0.310 0.000 0.977 25 G CA 0.637 45.627 45.100 -0.184 0.000 0.659 25 G HN 0.623 nan 8.290 nan 0.000 0.533 26 S N -1.692 113.744 115.700 -0.441 0.000 2.522 26 S HA 0.138 4.609 4.470 0.002 0.000 0.227 26 S C 0.739 174.659 174.600 -1.134 0.000 0.986 26 S CA 0.807 58.562 58.200 -0.743 0.000 0.929 26 S CB -0.235 62.481 63.200 -0.807 0.000 0.769 26 S HN 0.675 nan 8.310 nan 0.000 0.529 27 W N 2.108 123.028 121.300 -0.634 0.000 2.148 27 W HA 0.441 5.102 4.660 0.002 0.000 0.288 27 W C -2.140 173.733 176.519 -1.077 0.000 0.920 27 W CA -2.183 54.497 57.345 -1.109 0.000 1.904 27 W CB 1.115 30.093 29.460 -0.803 0.000 2.083 27 W HN 0.078 nan 8.180 nan 0.000 0.398 28 P HA -0.212 nan 4.420 nan 0.000 0.221 28 P C 0.961 178.088 177.300 -0.288 0.000 1.145 28 P CA 1.787 64.615 63.100 -0.454 0.000 0.795 28 P CB 0.039 31.544 31.700 -0.326 0.000 0.775 29 W N 0.162 121.456 121.300 -0.010 0.000 2.770 29 W HA 0.266 4.927 4.660 0.002 0.000 0.256 29 W C 0.855 177.406 176.519 0.054 0.000 1.291 29 W CA -0.413 56.934 57.345 0.004 0.000 1.396 29 W CB -1.661 27.806 29.460 0.012 0.000 1.114 29 W HN -0.111 nan 8.180 nan 0.000 0.637 30 Q N 2.903 122.648 119.800 -0.091 0.000 2.271 30 Q HA 0.290 4.632 4.340 0.002 0.000 0.273 30 Q C -0.118 175.986 176.000 0.174 0.000 1.051 30 Q CA -0.034 55.808 55.803 0.065 0.000 0.901 30 Q CB 0.890 29.569 28.738 -0.097 0.000 1.174 30 Q HN 0.249 nan 8.270 nan 0.000 0.385 31 V N 0.777 120.827 119.914 0.227 0.000 3.158 31 V HA 0.879 5.000 4.120 0.002 0.000 0.315 31 V C -0.681 175.569 176.094 0.259 0.000 1.148 31 V CA -0.627 61.803 62.300 0.216 0.000 1.042 31 V CB 1.950 33.858 31.823 0.142 0.000 1.101 31 V HN 0.729 nan 8.190 nan 0.000 0.448 32 S N 1.658 117.426 115.700 0.115 0.000 2.532 32 S HA 0.677 5.148 4.470 0.002 0.000 0.299 32 S C -1.067 173.417 174.600 -0.193 0.000 1.105 32 S CA -0.689 57.520 58.200 0.015 0.000 1.018 32 S CB 1.275 64.402 63.200 -0.121 0.000 1.021 32 S HN 0.809 nan 8.310 nan 0.000 0.483 33 L N 4.479 125.425 121.223 -0.463 0.000 2.265 33 L HA 0.498 4.840 4.340 0.002 0.000 0.288 33 L C 0.068 176.432 176.870 -0.843 0.000 1.058 33 L CA 0.214 54.651 54.840 -0.671 0.000 0.809 33 L CB 0.920 42.411 42.059 -0.946 0.000 1.179 33 L HN 0.836 nan 8.230 nan 0.000 0.429 34 Q N 1.562 121.165 119.800 -0.327 0.000 2.365 34 Q HA 0.301 4.643 4.340 0.002 0.000 0.269 34 Q C -0.684 175.485 176.000 0.281 0.000 1.061 34 Q CA -0.921 54.867 55.803 -0.025 0.000 0.816 34 Q CB 2.832 31.549 28.738 -0.036 0.000 1.325 34 Q HN 0.628 nan 8.270 nan 0.000 0.446 35 D N 0.533 121.179 120.400 0.412 0.000 2.433 35 D HA 0.064 4.705 4.640 0.002 0.000 0.255 35 D C 0.480 176.871 176.300 0.152 0.000 1.226 35 D CA -0.342 53.828 54.000 0.283 0.000 1.015 35 D CB 0.742 41.669 40.800 0.212 0.000 1.091 35 D HN 0.319 nan 8.370 nan 0.000 0.527 36 K N -1.211 119.241 120.400 0.087 0.000 2.160 36 K HA -0.136 4.186 4.320 0.002 0.000 0.206 36 K C 1.804 178.435 176.600 0.052 0.000 1.047 36 K CA 1.592 57.910 56.287 0.052 0.000 0.930 36 K CB -0.371 32.143 32.500 0.023 0.000 0.720 36 K HN 0.427 nan 8.250 nan 0.000 0.450 37 T N -0.715 113.880 114.554 0.068 0.000 3.072 37 T HA -0.001 4.350 4.350 0.002 0.000 0.266 37 T C 1.143 175.899 174.700 0.094 0.000 1.127 37 T CA 1.088 63.229 62.100 0.068 0.000 1.107 37 T CB 0.016 68.918 68.868 0.057 0.000 0.910 37 T HN 0.608 nan 8.240 nan 0.000 0.513 38 G N 0.990 109.858 108.800 0.113 0.000 2.175 38 G HA2 -0.234 3.727 3.960 0.002 0.000 0.244 38 G HA3 -0.234 3.727 3.960 0.002 0.000 0.244 38 G C 0.066 175.044 174.900 0.131 0.000 0.982 38 G CA -0.171 44.980 45.100 0.085 0.000 0.641 38 G HN 0.539 nan 8.290 nan 0.000 0.527 39 F N 2.953 122.931 119.950 0.047 0.000 2.471 39 F HA 0.572 5.100 4.527 0.002 0.000 0.365 39 F C 0.874 176.747 175.800 0.121 0.000 1.095 39 F CA -0.931 57.117 58.000 0.080 0.000 1.174 39 F CB 0.236 39.295 39.000 0.097 0.000 1.105 39 F HN 0.316 nan 8.300 nan 0.000 0.535 40 H N 7.211 126.006 119.070 -0.459 0.000 2.955 40 H HA 0.172 4.729 4.556 0.002 0.000 0.290 40 H C 0.122 175.061 175.328 -0.647 0.000 1.047 40 H CA 0.261 56.001 56.048 -0.513 0.000 1.484 40 H CB 0.251 29.700 29.762 -0.521 0.000 1.501 40 H HN 0.620 nan 8.280 nan 0.000 0.521 41 F N 1.252 120.772 119.950 -0.717 0.000 2.752 41 F HA 0.428 4.957 4.527 0.002 0.000 0.310 41 F C -0.272 175.306 175.800 -0.369 0.000 1.097 41 F CA -0.733 57.036 58.000 -0.386 0.000 1.238 41 F CB 0.009 39.000 39.000 -0.015 0.000 1.061 41 F HN 0.418 nan 8.300 nan 0.000 0.591 42 c N 0.522 118.465 118.600 -1.094 0.000 3.312 42 c HA 0.736 5.307 4.570 0.002 0.000 0.332 42 c C 0.585 174.370 174.090 -0.509 0.000 1.340 42 c CA -0.637 55.358 56.329 -0.556 0.000 1.265 42 c CB 1.157 43.456 42.510 -0.351 0.000 1.563 42 c HN 0.690 nan 8.230 nan 0.000 0.471 43 G N 0.107 108.842 108.800 -0.108 0.000 2.522 43 G HA2 0.781 4.742 3.960 0.002 0.000 0.304 43 G HA3 0.781 4.742 3.960 0.002 0.000 0.304 43 G C -0.266 174.642 174.900 0.013 0.000 1.210 43 G CA 0.252 45.397 45.100 0.074 0.000 0.960 43 G HN 1.415 nan 8.290 nan 0.000 0.497 44 G N -1.730 107.121 108.800 0.085 0.000 2.623 44 G HA2 0.535 4.497 3.960 0.002 0.000 0.290 44 G HA3 0.535 4.497 3.960 0.002 0.000 0.290 44 G C -1.365 173.632 174.900 0.162 0.000 1.437 44 G CA -0.327 44.828 45.100 0.091 0.000 0.798 44 G HN 0.855 nan 8.290 nan 0.000 0.488 45 S N -0.318 115.487 115.700 0.176 0.000 2.614 45 S HA 0.511 4.982 4.470 0.002 0.000 0.288 45 S C -0.323 174.415 174.600 0.229 0.000 1.137 45 S CA -0.502 57.845 58.200 0.245 0.000 0.992 45 S CB 1.451 64.764 63.200 0.189 0.000 1.026 45 S HN 0.570 nan 8.310 nan 0.000 0.486 46 L N 3.709 125.104 121.223 0.287 0.000 2.416 46 L HA 0.355 4.697 4.340 0.002 0.000 0.272 46 L C 1.279 178.311 176.870 0.269 0.000 1.161 46 L CA 0.066 55.087 54.840 0.303 0.000 0.845 46 L CB 0.385 42.654 42.059 0.351 0.000 1.119 46 L HN 0.796 nan 8.230 nan 0.000 0.464 47 I N -0.384 120.347 120.570 0.269 0.000 4.323 47 I HA 0.302 4.474 4.170 0.002 0.000 0.328 47 I C 0.312 176.579 176.117 0.250 0.000 1.310 47 I CA -0.209 61.205 61.300 0.190 0.000 1.186 47 I CB 0.151 38.215 38.000 0.107 0.000 1.130 47 I HN 0.778 nan 8.210 nan 0.000 0.411 48 N N 0.303 119.224 118.700 0.368 0.000 3.356 48 N HA 0.102 4.843 4.740 0.002 0.000 0.246 48 N C -0.584 175.095 175.510 0.282 0.000 1.480 48 N CA -0.630 52.636 53.050 0.361 0.000 0.877 48 N CB 0.934 39.546 38.487 0.207 0.000 1.431 48 N HN -0.062 nan 8.380 nan 0.000 0.500 49 E N -0.406 119.700 120.200 -0.157 0.000 2.409 49 E HA -0.070 4.282 4.350 0.002 0.000 0.198 49 E C 0.218 176.760 176.600 -0.096 0.000 1.024 49 E CA 1.276 57.440 56.400 -0.393 0.000 0.861 49 E CB -0.263 29.054 29.700 -0.638 0.000 0.788 49 E HN 0.428 nan 8.360 nan 0.000 0.521 50 N N -1.502 117.216 118.700 0.031 0.000 2.171 50 N HA 0.088 4.829 4.740 0.002 0.000 0.212 50 N C -0.999 174.344 175.510 -0.278 0.000 1.184 50 N CA -0.108 52.885 53.050 -0.096 0.000 0.888 50 N CB 0.625 39.044 38.487 -0.114 0.000 1.038 50 N HN 0.015 nan 8.380 nan 0.000 0.517 51 W N 0.447 121.773 121.300 0.043 0.000 2.883 51 W HA 0.634 5.296 4.660 0.003 0.000 0.335 51 W C -0.998 175.577 176.519 0.092 0.000 1.083 51 W CA -0.713 56.665 57.345 0.054 0.000 1.233 51 W CB 1.147 30.610 29.460 0.005 0.000 1.412 51 W HN -0.419 nan 8.180 nan 0.000 0.490 52 V N 3.534 123.632 119.914 0.306 0.000 2.604 52 V HA 0.585 4.706 4.120 0.002 0.000 0.305 52 V C -0.457 175.784 176.094 0.245 0.000 1.043 52 V CA -1.144 61.298 62.300 0.237 0.000 0.888 52 V CB 1.584 33.502 31.823 0.159 0.000 0.995 52 V HN 0.306 nan 8.190 nan 0.000 0.429 53 V N 3.223 123.256 119.914 0.199 0.000 2.483 53 V HA 0.790 4.911 4.120 0.002 0.000 0.295 53 V C 0.143 176.317 176.094 0.133 0.000 1.035 53 V CA -0.129 62.280 62.300 0.182 0.000 0.896 53 V CB 1.452 33.370 31.823 0.159 0.000 0.986 53 V HN 0.988 nan 8.190 nan 0.000 0.447 54 T N 2.126 116.751 114.554 0.118 0.000 2.654 54 T HA 0.766 5.117 4.350 0.002 0.000 0.289 54 T C -0.802 173.904 174.700 0.010 0.000 1.062 54 T CA 0.148 62.277 62.100 0.049 0.000 1.041 54 T CB 1.801 70.683 68.868 0.024 0.000 1.417 54 T HN 1.083 nan 8.240 nan 0.000 0.510 55 A N 0.447 123.223 122.820 -0.073 0.000 2.310 55 A HA 0.731 5.052 4.320 0.002 0.000 0.299 55 A C 1.401 178.842 177.584 -0.238 0.000 1.147 55 A CA 0.208 52.159 52.037 -0.143 0.000 0.818 55 A CB 0.408 19.268 19.000 -0.234 0.000 1.096 55 A HN 1.150 nan 8.150 nan 0.000 0.495 56 A N 1.149 123.761 122.820 -0.347 0.000 1.972 56 A HA -0.147 4.174 4.320 0.002 0.000 0.219 56 A C 1.805 179.108 177.584 -0.468 0.000 1.169 56 A CA 1.759 53.452 52.037 -0.573 0.000 0.635 56 A CB -0.975 17.227 19.000 -1.331 0.000 0.810 56 A HN 1.099 nan 8.150 nan 0.000 0.446 57 H N -1.555 117.328 119.070 -0.311 0.000 2.521 57 H HA -0.096 4.462 4.556 0.003 0.000 0.286 57 H C 1.772 177.116 175.328 0.026 0.000 1.034 57 H CA 1.421 57.447 56.048 -0.038 0.000 1.278 57 H CB -0.821 28.988 29.762 0.079 0.000 1.386 57 H HN 0.403 nan 8.280 nan 0.000 0.567 58 c N 1.223 119.597 118.600 -0.376 0.000 2.419 58 c HA 0.048 4.619 4.570 0.002 0.000 0.283 58 c C 2.063 176.193 174.090 0.068 0.000 1.373 58 c CA 1.065 57.338 56.329 -0.093 0.000 1.781 58 c CB -1.419 41.060 42.510 -0.052 0.000 1.886 58 c HN 0.925 nan 8.230 nan 0.000 0.520 59 G N 0.815 109.620 108.800 0.009 0.000 2.341 59 G HA2 -0.226 3.736 3.960 0.002 0.000 0.292 59 G HA3 -0.226 3.736 3.960 0.002 0.000 0.292 59 G C 0.089 174.999 174.900 0.015 0.000 1.021 59 G CA 0.362 45.467 45.100 0.008 0.000 0.905 59 G HN 0.453 nan 8.290 nan 0.000 0.508 60 V N 0.632 120.602 119.914 0.092 0.000 2.901 60 V HA 0.492 4.614 4.120 0.002 0.000 0.307 60 V C 1.246 177.376 176.094 0.061 0.000 1.084 60 V CA 0.868 63.255 62.300 0.144 0.000 1.184 60 V CB 0.962 32.880 31.823 0.159 0.000 0.941 60 V HN 0.946 nan 8.190 nan 0.000 0.493 61 T N -0.619 113.967 114.554 0.054 0.000 2.858 61 T HA 0.343 4.694 4.350 0.002 0.000 0.285 61 T C 0.916 175.628 174.700 0.020 0.000 1.052 61 T CA 0.092 62.202 62.100 0.016 0.000 1.009 61 T CB 1.513 70.376 68.868 -0.007 0.000 1.241 61 T HN 0.755 nan 8.240 nan 0.000 0.542 62 T N -1.693 112.858 114.554 -0.004 0.000 3.160 62 T HA 0.062 4.413 4.350 0.002 0.000 0.257 62 T C 1.458 176.159 174.700 0.002 0.000 1.147 62 T CA 0.591 62.686 62.100 -0.009 0.000 1.064 62 T CB -0.627 68.224 68.868 -0.029 0.000 0.949 62 T HN 0.449 nan 8.240 nan 0.000 0.526 63 S N 1.136 116.841 115.700 0.010 0.000 2.575 63 S HA 0.150 4.622 4.470 0.002 0.000 0.215 63 S C 0.322 174.947 174.600 0.041 0.000 0.966 63 S CA -0.365 57.843 58.200 0.014 0.000 0.911 63 S CB 0.040 63.241 63.200 0.002 0.000 0.780 63 S HN 0.584 nan 8.310 nan 0.000 0.514 64 D N 1.027 121.469 120.400 0.070 0.000 2.388 64 D HA 0.462 5.103 4.640 0.002 0.000 0.254 64 D C -0.332 176.015 176.300 0.078 0.000 1.111 64 D CA -0.148 53.931 54.000 0.133 0.000 0.993 64 D CB 1.548 42.512 40.800 0.274 0.000 1.118 64 D HN -0.102 nan 8.370 nan 0.000 0.502 65 V N 0.803 120.757 119.914 0.066 0.000 2.823 65 V HA 0.231 4.352 4.120 0.002 0.000 0.312 65 V C -0.109 175.978 176.094 -0.011 0.000 1.072 65 V CA -0.855 61.458 62.300 0.020 0.000 0.937 65 V CB 2.463 34.294 31.823 0.014 0.000 1.013 65 V HN 0.234 nan 8.190 nan 0.000 0.430 66 V N 4.689 124.598 119.914 -0.008 0.000 2.432 66 V HA 0.381 4.502 4.120 0.002 0.000 0.275 66 V C -0.246 175.845 176.094 -0.005 0.000 1.043 66 V CA -0.187 62.107 62.300 -0.011 0.000 0.925 66 V CB 1.690 33.522 31.823 0.016 0.000 0.985 66 V HN 0.601 nan 8.190 nan 0.000 0.466 67 V N 4.957 124.861 119.914 -0.018 0.000 2.417 67 V HA 0.824 4.946 4.120 0.002 0.000 0.291 67 V C 0.287 176.402 176.094 0.034 0.000 1.024 67 V CA -0.508 61.785 62.300 -0.011 0.000 0.861 67 V CB 1.464 33.250 31.823 -0.061 0.000 0.985 67 V HN 0.946 nan 8.190 nan 0.000 0.436 68 A N 3.000 125.853 122.820 0.056 0.000 2.356 68 A HA 0.836 5.157 4.320 0.002 0.000 0.323 68 A C 0.977 178.612 177.584 0.086 0.000 1.119 68 A CA -0.007 52.087 52.037 0.095 0.000 0.790 68 A CB 1.381 20.452 19.000 0.119 0.000 1.273 68 A HN 2.071 nan 8.150 nan 0.000 0.452 69 G N 0.429 109.290 108.800 0.102 0.000 2.159 69 G HA2 -0.187 3.774 3.960 0.002 0.000 0.256 69 G HA3 -0.187 3.774 3.960 0.002 0.000 0.256 69 G C -0.043 174.932 174.900 0.125 0.000 0.977 69 G CA 0.603 45.758 45.100 0.092 0.000 0.652 69 G HN 0.877 nan 8.290 nan 0.000 0.531 70 E N -1.262 119.039 120.200 0.169 0.000 2.318 70 E HA 0.674 5.026 4.350 0.002 0.000 0.265 70 E C 0.584 177.441 176.600 0.428 0.000 1.069 70 E CA -0.470 56.048 56.400 0.198 0.000 0.893 70 E CB 1.001 30.715 29.700 0.023 0.000 1.076 70 E HN 0.316 nan 8.360 nan 0.000 0.414 71 F N 0.416 120.515 119.950 0.249 0.000 2.102 71 F HA 0.198 4.726 4.527 0.002 0.000 0.254 71 F C -0.112 175.886 175.800 0.330 0.000 0.975 71 F CA -0.156 57.997 58.000 0.255 0.000 1.176 71 F CB 0.757 39.811 39.000 0.090 0.000 1.358 71 F HN 0.333 nan 8.300 nan 0.000 0.728 72 D N 1.592 121.938 120.400 -0.091 0.000 2.443 72 D HA 0.179 4.821 4.640 0.002 0.000 0.221 72 D C 0.442 176.675 176.300 -0.112 0.000 1.097 72 D CA 0.052 53.933 54.000 -0.198 0.000 0.865 72 D CB 1.468 42.221 40.800 -0.078 0.000 1.034 72 D HN 0.464 nan 8.370 nan 0.000 0.511 73 Q N 1.838 121.509 119.800 -0.215 0.000 2.364 73 Q HA -0.015 4.327 4.340 0.002 0.000 0.207 73 Q C 1.617 177.509 176.000 -0.179 0.000 0.970 73 Q CA 0.815 56.431 55.803 -0.310 0.000 0.888 73 Q CB 0.360 28.744 28.738 -0.590 0.000 0.951 73 Q HN 0.539 nan 8.270 nan 0.000 0.469 74 G N 0.167 108.894 108.800 -0.121 0.000 2.777 74 G HA2 -0.041 3.920 3.960 0.002 0.000 0.211 74 G HA3 -0.041 3.920 3.960 0.002 0.000 0.211 74 G C 0.442 175.318 174.900 -0.040 0.000 1.149 74 G CA -0.164 44.894 45.100 -0.070 0.000 0.785 74 G HN 0.143 nan 8.290 nan 0.000 0.536 75 S N -0.013 115.668 115.700 -0.033 0.000 2.586 75 S HA 0.390 4.861 4.470 0.002 0.000 0.274 75 S C 1.428 176.026 174.600 -0.004 0.000 1.281 75 S CA 0.188 58.387 58.200 -0.001 0.000 1.035 75 S CB 1.249 64.471 63.200 0.035 0.000 0.962 75 S HN 0.299 nan 8.310 nan 0.000 0.512 76 S N 1.624 117.327 115.700 0.005 0.000 2.559 76 S HA 0.099 4.570 4.470 0.002 0.000 0.226 76 S C 0.927 175.534 174.600 0.012 0.000 1.000 76 S CA 0.170 58.372 58.200 0.004 0.000 0.948 76 S CB 0.048 63.250 63.200 0.002 0.000 0.870 76 S HN 0.681 nan 8.310 nan 0.000 0.497 77 S N 0.621 116.334 115.700 0.022 0.000 2.557 77 S HA 0.287 4.759 4.470 0.002 0.000 0.223 77 S C 0.048 174.667 174.600 0.032 0.000 0.969 77 S CA -0.637 57.578 58.200 0.025 0.000 0.927 77 S CB -0.165 63.051 63.200 0.027 0.000 0.806 77 S HN 0.545 nan 8.310 nan 0.000 0.489 78 E N 1.944 122.167 120.200 0.038 0.000 2.277 78 E HA 0.258 4.610 4.350 0.002 0.000 0.274 78 E C -0.564 176.056 176.600 0.033 0.000 1.022 78 E CA -0.611 55.817 56.400 0.046 0.000 0.853 78 E CB 1.021 30.765 29.700 0.073 0.000 1.086 78 E HN 0.193 nan 8.360 nan 0.000 0.397 79 K N 4.615 125.035 120.400 0.032 0.000 2.219 79 K HA 0.186 4.508 4.320 0.002 0.000 0.280 79 K C -0.431 176.190 176.600 0.035 0.000 1.104 79 K CA -0.129 56.174 56.287 0.028 0.000 0.925 79 K CB -0.317 32.198 32.500 0.025 0.000 1.261 79 K HN 0.490 nan 8.250 nan 0.000 0.445 80 I N -0.089 120.500 120.570 0.031 0.000 2.863 80 I HA 0.379 4.551 4.170 0.002 0.000 0.311 80 I C -1.005 175.130 176.117 0.031 0.000 1.026 80 I CA -1.082 60.237 61.300 0.033 0.000 1.077 80 I CB 1.883 39.894 38.000 0.019 0.000 1.262 80 I HN 0.412 nan 8.210 nan 0.000 0.461 81 Q N 2.869 122.691 119.800 0.037 0.000 2.339 81 Q HA 0.420 4.761 4.340 0.002 0.000 0.268 81 Q C -1.436 174.579 176.000 0.025 0.000 1.027 81 Q CA -0.707 55.118 55.803 0.036 0.000 0.759 81 Q CB 2.255 31.027 28.738 0.057 0.000 1.244 81 Q HN 0.497 nan 8.270 nan 0.000 0.464 82 K N 3.271 123.678 120.400 0.012 0.000 2.268 82 K HA 0.384 4.706 4.320 0.002 0.000 0.276 82 K C -0.827 175.776 176.600 0.006 0.000 1.080 82 K CA -0.100 56.189 56.287 0.004 0.000 0.910 82 K CB 0.686 33.184 32.500 -0.002 0.000 1.163 82 K HN 0.357 nan 8.250 nan 0.000 0.465 83 L N 3.100 124.327 121.223 0.007 0.000 2.317 83 L HA 0.399 4.741 4.340 0.002 0.000 0.281 83 L C 0.117 176.983 176.870 -0.006 0.000 1.024 83 L CA -0.934 53.907 54.840 0.001 0.000 0.810 83 L CB 1.283 43.347 42.059 0.009 0.000 1.240 83 L HN 0.361 nan 8.230 nan 0.000 0.427 84 K N 2.933 123.325 120.400 -0.014 0.000 2.237 84 K HA 0.460 4.782 4.320 0.002 0.000 0.270 84 K C -0.652 175.929 176.600 -0.032 0.000 1.015 84 K CA -0.286 55.990 56.287 -0.018 0.000 0.949 84 K CB 1.157 33.645 32.500 -0.020 0.000 0.976 84 K HN 0.440 nan 8.250 nan 0.000 0.472 85 I N 2.606 123.158 120.570 -0.029 0.000 2.304 85 I HA 0.068 4.239 4.170 0.002 0.000 0.291 85 I C 1.073 177.154 176.117 -0.059 0.000 1.018 85 I CA -0.186 61.088 61.300 -0.045 0.000 1.260 85 I CB 1.555 39.544 38.000 -0.017 0.000 1.390 85 I HN 0.788 nan 8.210 nan 0.000 0.475 86 A N 7.119 129.886 122.820 -0.088 0.000 1.930 86 A HA -0.031 4.290 4.320 0.002 0.000 0.217 86 A C 0.777 178.308 177.584 -0.089 0.000 1.175 86 A CA 1.245 53.231 52.037 -0.084 0.000 0.627 86 A CB 0.038 18.977 19.000 -0.102 0.000 0.815 86 A HN 0.804 nan 8.150 nan 0.000 0.443 87 K N -2.437 117.898 120.400 -0.108 0.000 2.639 87 K HA 0.481 4.802 4.320 0.002 0.000 0.279 87 K C -1.827 174.672 176.600 -0.169 0.000 0.976 87 K CA -0.802 55.382 56.287 -0.171 0.000 0.861 87 K CB 1.003 33.338 32.500 -0.275 0.000 1.436 87 K HN -0.117 nan 8.250 nan 0.000 0.400 88 V N 2.157 121.940 119.914 -0.217 0.000 2.383 88 V HA 0.408 4.529 4.120 0.002 0.000 0.275 88 V C -0.992 174.973 176.094 -0.215 0.000 1.036 88 V CA -0.423 61.820 62.300 -0.094 0.000 0.889 88 V CB 0.189 31.992 31.823 -0.034 0.000 0.985 88 V HN 0.605 nan 8.190 nan 0.000 0.459 89 F N 4.087 124.169 119.950 0.219 0.000 2.310 89 F HA 0.418 4.946 4.527 0.002 0.000 0.365 89 F C 0.481 176.531 175.800 0.415 0.000 1.080 89 F CA -0.665 57.530 58.000 0.325 0.000 1.187 89 F CB 1.081 40.304 39.000 0.372 0.000 1.465 89 F HN 0.382 nan 8.300 nan 0.000 0.496 90 K N 2.599 123.217 120.400 0.364 0.000 2.297 90 K HA 0.129 4.450 4.320 0.002 0.000 0.286 90 K C 0.330 177.023 176.600 0.156 0.000 1.053 90 K CA -0.534 55.872 56.287 0.199 0.000 0.940 90 K CB 0.497 33.055 32.500 0.096 0.000 1.019 90 K HN 0.367 nan 8.250 nan 0.000 0.475 91 N N 2.590 121.127 118.700 -0.272 0.000 2.411 91 N HA -0.099 4.643 4.740 0.002 0.000 0.261 91 N C 0.415 175.788 175.510 -0.228 0.000 1.248 91 N CA 0.503 53.063 53.050 -0.816 0.000 0.885 91 N CB 0.839 38.452 38.487 -1.457 0.000 1.062 91 N HN 0.747 nan 8.380 nan 0.000 0.471 92 S N 3.617 119.266 115.700 -0.085 0.000 2.442 92 S HA -0.083 4.389 4.470 0.002 0.000 0.236 92 S C 1.363 175.947 174.600 -0.026 0.000 1.007 92 S CA 0.779 58.991 58.200 0.018 0.000 0.965 92 S CB 0.012 63.259 63.200 0.079 0.000 0.773 92 S HN 0.619 nan 8.310 nan 0.000 0.504 93 K N 0.186 120.523 120.400 -0.105 0.000 2.439 93 K HA 0.048 4.370 4.320 0.002 0.000 0.197 93 K C 0.144 176.725 176.600 -0.032 0.000 1.041 93 K CA -0.030 56.215 56.287 -0.071 0.000 0.970 93 K CB -0.162 32.280 32.500 -0.096 0.000 0.773 93 K HN 0.534 nan 8.250 nan 0.000 0.479 94 Y N 2.374 122.586 120.300 -0.147 0.000 2.717 94 Y HA -0.105 4.446 4.550 0.003 0.000 0.330 94 Y C -0.313 175.551 175.900 -0.061 0.000 1.217 94 Y CA -0.026 58.013 58.100 -0.101 0.000 1.506 94 Y CB 0.005 38.404 38.460 -0.100 0.000 1.268 94 Y HN -0.033 nan 8.280 nan 0.000 0.561 95 N N 3.709 122.050 118.700 -0.598 0.000 2.569 95 N HA 0.189 4.930 4.740 0.002 0.000 0.254 95 N C 0.305 175.332 175.510 -0.804 0.000 1.004 95 N CA 0.131 52.842 53.050 -0.564 0.000 0.904 95 N CB 0.827 39.158 38.487 -0.260 0.000 1.165 95 N HN 0.686 nan 8.380 nan 0.000 0.513 96 S N 2.962 118.099 115.700 -0.938 0.000 2.423 96 S HA -0.118 4.354 4.470 0.002 0.000 0.231 96 S C 1.611 176.039 174.600 -0.287 0.000 1.014 96 S CA 0.529 58.389 58.200 -0.567 0.000 0.965 96 S CB -0.163 62.868 63.200 -0.281 0.000 0.785 96 S HN 0.496 nan 8.310 nan 0.000 0.495 97 L N 2.230 123.295 121.223 -0.263 0.000 2.046 97 L HA -0.013 4.328 4.340 0.002 0.000 0.208 97 L C 2.877 179.616 176.870 -0.219 0.000 1.077 97 L CA 1.941 56.663 54.840 -0.196 0.000 0.747 97 L CB -0.859 41.106 42.059 -0.156 0.000 0.896 97 L HN 0.698 nan 8.230 nan 0.000 0.432 98 T N -4.400 110.019 114.554 -0.226 0.000 3.054 98 T HA 0.228 4.580 4.350 0.002 0.000 0.255 98 T C 0.937 175.490 174.700 -0.246 0.000 1.035 98 T CA -0.169 61.796 62.100 -0.224 0.000 0.941 98 T CB -0.246 68.540 68.868 -0.137 0.000 1.026 98 T HN 0.159 nan 8.240 nan 0.000 0.533 99 I N 1.038 121.477 120.570 -0.219 0.000 6.395 99 I HA -0.243 3.928 4.170 0.002 0.000 0.126 99 I C 0.188 176.368 176.117 0.104 0.000 1.812 99 I CA 0.249 61.514 61.300 -0.059 0.000 2.112 99 I CB -2.291 35.536 38.000 -0.289 0.000 3.457 99 I HN 0.528 nan 8.210 nan 0.000 0.192 100 N N 2.387 121.113 118.700 0.042 0.000 2.487 100 N HA 0.245 4.987 4.740 0.002 0.000 0.292 100 N C 0.338 175.941 175.510 0.155 0.000 1.108 100 N CA -0.461 52.644 53.050 0.092 0.000 0.956 100 N CB 0.585 39.088 38.487 0.026 0.000 1.176 100 N HN 0.324 nan 8.380 nan 0.000 0.484 101 N N 1.849 120.629 118.700 0.133 0.000 2.738 101 N HA -0.200 4.541 4.740 0.002 0.000 0.249 101 N C -1.201 174.394 175.510 0.142 0.000 1.047 101 N CA 0.583 53.685 53.050 0.087 0.000 0.707 101 N CB -0.971 37.524 38.487 0.013 0.000 0.937 101 N HN 0.673 nan 8.380 nan 0.000 0.545 102 D N 1.292 121.796 120.400 0.173 0.000 2.597 102 D HA 0.337 4.978 4.640 0.002 0.000 0.228 102 D C 0.055 176.316 176.300 -0.066 0.000 1.120 102 D CA 0.206 54.253 54.000 0.079 0.000 1.083 102 D CB -0.237 40.703 40.800 0.235 0.000 1.116 102 D HN 0.490 nan 8.370 nan 0.000 0.487 103 I N 0.864 121.328 120.570 -0.177 0.000 2.722 103 I HA 0.360 4.531 4.170 0.002 0.000 0.295 103 I C -1.216 174.828 176.117 -0.122 0.000 1.161 103 I CA -0.395 60.842 61.300 -0.105 0.000 1.032 103 I CB 2.243 40.227 38.000 -0.028 0.000 1.244 103 I HN -0.068 nan 8.210 nan 0.000 0.421 104 T N 6.974 121.571 114.554 0.073 0.000 2.916 104 T HA 0.539 4.890 4.350 0.002 0.000 0.298 104 T C -0.901 174.034 174.700 0.393 0.000 1.031 104 T CA -0.416 61.827 62.100 0.239 0.000 0.993 104 T CB 1.760 70.688 68.868 0.099 0.000 1.045 104 T HN 0.335 nan 8.240 nan 0.000 0.454 105 L N 3.426 124.994 121.223 0.575 0.000 2.325 105 L HA 0.653 4.994 4.340 0.002 0.000 0.278 105 L C -0.867 176.312 176.870 0.516 0.000 1.023 105 L CA -0.912 54.241 54.840 0.521 0.000 0.811 105 L CB 1.223 43.537 42.059 0.425 0.000 1.249 105 L HN 0.393 nan 8.230 nan 0.000 0.431 106 L N 3.581 125.034 121.223 0.384 0.000 2.349 106 L HA 0.492 4.833 4.340 0.002 0.000 0.278 106 L C -0.433 176.412 176.870 -0.042 0.000 0.996 106 L CA -0.595 54.356 54.840 0.185 0.000 0.825 106 L CB 1.742 43.866 42.059 0.108 0.000 1.243 106 L HN 0.472 nan 8.230 nan 0.000 0.412 107 K N 4.408 124.639 120.400 -0.282 0.000 2.240 107 K HA 0.560 4.882 4.320 0.002 0.000 0.271 107 K C -0.803 175.556 176.600 -0.401 0.000 1.018 107 K CA -0.500 55.280 56.287 -0.844 0.000 0.874 107 K CB 0.902 32.827 32.500 -0.958 0.000 1.098 107 K HN 0.540 nan 8.250 nan 0.000 0.458 108 L N 3.652 124.652 121.223 -0.371 0.000 2.397 108 L HA 0.116 4.458 4.340 0.002 0.000 0.271 108 L C 1.280 178.050 176.870 -0.167 0.000 1.148 108 L CA -0.433 54.292 54.840 -0.191 0.000 0.825 108 L CB 1.496 43.476 42.059 -0.131 0.000 1.117 108 L HN 0.848 nan 8.230 nan 0.000 0.456 109 S N 0.106 115.743 115.700 -0.104 0.000 2.383 109 S HA -0.054 4.418 4.470 0.002 0.000 0.227 109 S C 0.678 175.237 174.600 -0.069 0.000 1.026 109 S CA 0.825 58.978 58.200 -0.079 0.000 0.981 109 S CB -0.047 63.122 63.200 -0.053 0.000 0.818 109 S HN 0.762 nan 8.310 nan 0.000 0.472 110 T N 1.662 116.178 114.554 -0.064 0.000 2.861 110 T HA 0.673 5.025 4.350 0.002 0.000 0.287 110 T C -0.372 174.292 174.700 -0.061 0.000 1.003 110 T CA -0.639 61.429 62.100 -0.053 0.000 0.977 110 T CB 1.770 70.618 68.868 -0.034 0.000 0.996 110 T HN 0.317 nan 8.240 nan 0.000 0.448 111 A N 2.208 124.987 122.820 -0.068 0.000 2.511 111 A HA 0.627 4.949 4.320 0.002 0.000 0.242 111 A C 0.817 178.359 177.584 -0.071 0.000 1.069 111 A CA -0.340 51.645 52.037 -0.087 0.000 0.763 111 A CB -0.244 18.695 19.000 -0.102 0.000 1.001 111 A HN 1.106 nan 8.150 nan 0.000 0.498 112 A N 2.109 124.885 122.820 -0.073 0.000 2.386 112 A HA 0.488 4.810 4.320 0.002 0.000 0.248 112 A C 0.772 178.319 177.584 -0.062 0.000 1.082 112 A CA 0.340 52.377 52.037 0.000 0.000 0.789 112 A CB 0.149 19.236 19.000 0.146 0.000 1.025 112 A HN 1.249 nan 8.150 nan 0.000 0.490 113 S N 1.434 117.163 115.700 0.049 0.000 2.415 113 S HA 0.515 4.986 4.470 0.002 0.000 0.313 113 S C -0.518 174.220 174.600 0.231 0.000 1.067 113 S CA -0.559 57.678 58.200 0.061 0.000 1.099 113 S CB -0.752 62.485 63.200 0.061 0.000 0.991 113 S HN 0.363 nan 8.310 nan 0.000 0.491 114 F N 3.573 123.549 119.950 0.043 0.000 2.518 114 F HA 0.362 4.890 4.527 0.002 0.000 0.359 114 F C 1.394 177.216 175.800 0.037 0.000 1.118 114 F CA -0.640 57.390 58.000 0.050 0.000 1.287 114 F CB 0.641 39.678 39.000 0.062 0.000 1.132 114 F HN 0.666 nan 8.300 nan 0.000 0.587 115 S N 1.756 117.580 115.700 0.206 0.000 2.973 115 S HA 0.297 4.768 4.470 0.002 0.000 0.317 115 S C 0.568 175.183 174.600 0.025 0.000 1.196 115 S CA -0.585 57.672 58.200 0.096 0.000 0.894 115 S CB 1.636 64.879 63.200 0.072 0.000 1.292 115 S HN 0.494 nan 8.310 nan 0.000 0.614 116 Q N 0.502 120.303 119.800 0.002 0.000 2.123 116 Q HA -0.035 4.306 4.340 0.002 0.000 0.199 116 Q C 1.647 177.601 176.000 -0.076 0.000 0.966 116 Q CA 2.165 57.947 55.803 -0.036 0.000 0.845 116 Q CB -0.456 28.262 28.738 -0.034 0.000 0.907 116 Q HN 0.917 nan 8.270 nan 0.000 0.439 117 T N -3.264 111.256 114.554 -0.057 0.000 3.086 117 T HA 0.279 4.630 4.350 0.002 0.000 0.250 117 T C -0.008 174.649 174.700 -0.073 0.000 1.074 117 T CA -0.215 61.840 62.100 -0.075 0.000 0.988 117 T CB 0.652 69.497 68.868 -0.039 0.000 0.988 117 T HN -0.012 nan 8.240 nan 0.000 0.530 118 V N 2.367 122.240 119.914 -0.067 0.000 2.488 118 V HA 0.734 4.855 4.120 0.002 0.000 0.293 118 V C -0.460 175.415 176.094 -0.365 0.000 1.027 118 V CA -0.498 61.754 62.300 -0.079 0.000 0.862 118 V CB 1.266 33.148 31.823 0.097 0.000 1.008 118 V HN 0.672 nan 8.190 nan 0.000 0.428 119 S N 3.451 118.810 115.700 -0.568 0.000 2.672 119 S HA 0.945 5.417 4.470 0.002 0.000 0.271 119 S C -0.549 173.703 174.600 -0.580 0.000 1.171 119 S CA -0.282 57.255 58.200 -1.105 0.000 0.817 119 S CB 1.944 64.866 63.200 -0.464 0.000 1.150 119 S HN 1.473 nan 8.310 nan 0.000 0.478 120 A N 0.399 122.996 122.820 -0.371 0.000 2.304 120 A HA 0.789 5.111 4.320 0.002 0.000 0.301 120 A C 0.016 177.679 177.584 0.133 0.000 1.132 120 A CA -0.686 51.400 52.037 0.082 0.000 0.819 120 A CB 0.964 20.089 19.000 0.209 0.000 1.094 120 A HN 1.427 nan 8.150 nan 0.000 0.492 121 V N 1.455 121.328 119.914 -0.069 0.000 2.863 121 V HA 0.395 4.516 4.120 0.002 0.000 0.307 121 V C 0.272 176.202 176.094 -0.273 0.000 1.061 121 V CA -0.580 61.344 62.300 -0.627 0.000 1.024 121 V CB 1.132 32.258 31.823 -1.162 0.000 1.049 121 V HN 1.047 nan 8.190 nan 0.000 0.471 122 c N 4.972 123.418 118.600 -0.256 0.000 2.443 122 c HA 0.555 5.126 4.570 0.002 0.000 0.369 122 c C 0.076 174.097 174.090 -0.114 0.000 1.241 122 c CA -0.698 55.564 56.329 -0.111 0.000 2.413 122 c CB 0.328 42.801 42.510 -0.062 0.000 2.451 122 c HN 0.751 nan 8.230 nan 0.000 0.595 123 L N 3.628 124.817 121.223 -0.057 0.000 2.346 123 L HA 0.500 4.841 4.340 0.002 0.000 0.274 123 L C -1.771 175.102 176.870 0.006 0.000 1.007 123 L CA -1.193 53.624 54.840 -0.039 0.000 0.818 123 L CB 1.788 43.829 42.059 -0.030 0.000 1.284 123 L HN 0.538 nan 8.230 nan 0.000 0.424 124 P HA 0.234 nan 4.420 nan 0.000 0.293 124 P C -0.716 176.641 177.300 0.095 0.000 1.304 124 P CA -0.480 62.700 63.100 0.134 0.000 0.767 124 P CB 1.160 33.030 31.700 0.283 0.000 1.247 125 S N -1.074 114.685 115.700 0.098 0.000 2.616 125 S HA 0.388 4.860 4.470 0.002 0.000 0.277 125 S C 1.465 176.106 174.600 0.069 0.000 1.234 125 S CA -0.079 58.153 58.200 0.053 0.000 1.028 125 S CB 1.022 64.235 63.200 0.023 0.000 0.988 125 S HN 0.553 nan 8.310 nan 0.000 0.522 126 A N 2.075 124.926 122.820 0.051 0.000 1.978 126 A HA -0.099 4.223 4.320 0.002 0.000 0.220 126 A C 2.098 179.712 177.584 0.049 0.000 1.170 126 A CA 1.990 54.062 52.037 0.059 0.000 0.636 126 A CB -0.842 18.188 19.000 0.049 0.000 0.810 126 A HN 0.852 nan 8.150 nan 0.000 0.448 127 S N -0.284 115.429 115.700 0.022 0.000 2.527 127 S HA 0.015 4.487 4.470 0.002 0.000 0.222 127 S C 0.105 174.681 174.600 -0.040 0.000 0.985 127 S CA -0.017 58.181 58.200 -0.004 0.000 0.921 127 S CB -0.393 62.797 63.200 -0.015 0.000 0.772 127 S HN 0.432 nan 8.310 nan 0.000 0.529 128 D N 2.883 123.256 120.400 -0.045 0.000 2.449 128 D HA 0.238 4.879 4.640 0.002 0.000 0.236 128 D C -0.549 175.545 176.300 -0.343 0.000 1.149 128 D CA 0.606 54.479 54.000 -0.211 0.000 0.878 128 D CB 0.419 41.117 40.800 -0.169 0.000 1.198 128 D HN 0.269 nan 8.370 nan 0.000 0.446 129 D N 0.862 120.937 120.400 -0.541 0.000 2.303 129 D HA 0.226 4.867 4.640 0.002 0.000 0.236 129 D C -1.206 174.672 176.300 -0.703 0.000 1.068 129 D CA -0.529 53.214 54.000 -0.430 0.000 0.830 129 D CB 0.182 40.843 40.800 -0.233 0.000 1.109 129 D HN 0.055 nan 8.370 nan 0.000 0.496 130 F N 2.709 122.651 119.950 -0.012 0.000 2.311 130 F HA 0.506 5.034 4.527 0.002 0.000 0.371 130 F C 0.832 176.624 175.800 -0.013 0.000 1.083 130 F CA -1.004 56.986 58.000 -0.018 0.000 1.113 130 F CB 0.952 39.939 39.000 -0.022 0.000 1.349 130 F HN 0.329 nan 8.300 nan 0.000 0.470 131 A N 2.106 124.965 122.820 0.065 0.000 2.498 131 A HA 0.588 4.909 4.320 0.002 0.000 0.239 131 A C 0.498 178.117 177.584 0.057 0.000 1.068 131 A CA -0.183 51.878 52.037 0.041 0.000 0.766 131 A CB 0.014 19.018 19.000 0.007 0.000 1.003 131 A HN 0.842 nan 8.150 nan 0.000 0.497 132 A N 1.139 123.985 122.820 0.045 0.000 2.511 132 A HA 0.508 4.829 4.320 0.002 0.000 0.242 132 A C 1.543 179.148 177.584 0.035 0.000 1.069 132 A CA 0.757 52.820 52.037 0.043 0.000 0.763 132 A CB -0.530 18.495 19.000 0.043 0.000 1.001 132 A HN 2.717 nan 8.150 nan 0.000 0.498 133 G N 1.718 110.538 108.800 0.033 0.000 2.238 133 G HA2 -0.191 3.770 3.960 0.002 0.000 0.217 133 G HA3 -0.191 3.770 3.960 0.002 0.000 0.217 133 G C 0.462 175.379 174.900 0.027 0.000 0.996 133 G CA 0.203 45.320 45.100 0.028 0.000 0.632 133 G HN 1.218 nan 8.290 nan 0.000 0.503 134 T N 2.614 117.188 114.554 0.035 0.000 2.916 134 T HA 0.460 4.811 4.350 0.002 0.000 0.303 134 T C 0.411 175.131 174.700 0.033 0.000 1.025 134 T CA 0.954 63.078 62.100 0.041 0.000 1.142 134 T CB 1.287 70.198 68.868 0.072 0.000 0.947 134 T HN 0.254 nan 8.240 nan 0.000 0.544 135 T N 3.708 118.284 114.554 0.037 0.000 2.743 135 T HA 0.431 4.783 4.350 0.002 0.000 0.293 135 T C 0.206 174.947 174.700 0.069 0.000 0.945 135 T CA -0.590 61.535 62.100 0.042 0.000 1.030 135 T CB -0.001 68.897 68.868 0.050 0.000 0.912 135 T HN 0.706 nan 8.240 nan 0.000 0.483 136 c N 2.617 121.247 118.600 0.050 0.000 2.967 136 c HA 0.872 5.444 4.570 0.002 0.000 0.372 136 c C -0.085 174.046 174.090 0.067 0.000 1.455 136 c CA -0.684 55.702 56.329 0.093 0.000 1.638 136 c CB 1.626 44.128 42.510 -0.015 0.000 2.096 136 c HN 0.619 nan 8.230 nan 0.000 0.466 137 V N 0.432 120.368 119.914 0.036 0.000 2.789 137 V HA 0.690 4.812 4.120 0.002 0.000 0.311 137 V C -0.230 175.670 176.094 -0.324 0.000 1.073 137 V CA -0.158 62.042 62.300 -0.167 0.000 0.921 137 V CB 1.870 33.514 31.823 -0.299 0.000 1.009 137 V HN 0.948 nan 8.190 nan 0.000 0.426 138 T N 2.611 116.969 114.554 -0.326 0.000 2.863 138 T HA 0.778 5.130 4.350 0.002 0.000 0.285 138 T C -0.362 174.093 174.700 -0.408 0.000 1.009 138 T CA -0.069 61.855 62.100 -0.293 0.000 0.989 138 T CB 1.463 70.265 68.868 -0.109 0.000 1.004 138 T HN 1.078 nan 8.240 nan 0.000 0.455 139 T N 0.493 114.792 114.554 -0.425 0.000 2.901 139 T HA 0.945 5.296 4.350 0.002 0.000 0.293 139 T C 0.034 174.524 174.700 -0.350 0.000 1.084 139 T CA -0.276 61.516 62.100 -0.514 0.000 1.008 139 T CB 1.675 70.016 68.868 -0.877 0.000 1.170 139 T HN 1.219 nan 8.240 nan 0.000 0.509 140 G N -0.646 107.887 108.800 -0.445 0.000 2.336 140 G HA2 0.308 4.269 3.960 0.002 0.000 0.300 140 G HA3 0.308 4.269 3.960 0.002 0.000 0.300 140 G C -1.282 173.363 174.900 -0.426 0.000 1.375 140 G CA -0.794 44.099 45.100 -0.345 0.000 0.885 140 G HN 0.702 nan 8.290 nan 0.000 0.599 141 W N 1.140 122.317 121.300 -0.206 0.000 2.926 141 W HA 0.416 5.077 4.660 0.002 0.000 0.419 141 W C 1.083 177.475 176.519 -0.213 0.000 0.993 141 W CA -0.149 57.002 57.345 -0.324 0.000 2.025 141 W CB 0.947 29.996 29.460 -0.685 0.000 1.152 141 W HN 0.846 nan 8.180 nan 0.000 0.659 142 G N 0.900 109.753 108.800 0.089 0.000 2.651 142 G HA2 0.334 4.295 3.960 0.002 0.000 0.260 142 G HA3 0.334 4.295 3.960 0.002 0.000 0.260 142 G C 0.126 175.067 174.900 0.068 0.000 1.216 142 G CA -0.696 44.467 45.100 0.105 0.000 0.913 142 G HN -0.028 nan 8.290 nan 0.000 0.535 143 L N -0.154 121.122 121.223 0.089 0.000 2.573 143 L HA 0.007 4.348 4.340 0.002 0.000 0.290 143 L C 1.929 178.838 176.870 0.065 0.000 1.247 143 L CA 0.596 55.486 54.840 0.084 0.000 0.876 143 L CB 0.347 42.482 42.059 0.127 0.000 1.123 143 L HN 0.795 nan 8.230 nan 0.000 0.505 144 T N -0.658 113.927 114.554 0.051 0.000 3.040 144 T HA 0.128 4.479 4.350 0.002 0.000 0.250 144 T C 0.577 175.310 174.700 0.055 0.000 1.058 144 T CA -0.247 61.875 62.100 0.038 0.000 0.988 144 T CB 0.225 69.104 68.868 0.018 0.000 0.993 144 T HN 0.621 nan 8.240 nan 0.000 0.519 145 R N -0.041 120.504 120.500 0.075 0.000 2.508 145 R HA 0.414 4.755 4.340 0.002 0.000 0.283 145 R C -1.625 174.751 176.300 0.127 0.000 1.120 145 R CA -0.818 55.337 56.100 0.092 0.000 0.958 145 R CB 1.204 31.539 30.300 0.058 0.000 1.215 145 R HN 0.213 nan 8.270 nan 0.000 0.427 151 T N 1.921 116.496 114.554 0.035 0.000 2.770 151 T HA 0.455 4.806 4.350 0.002 0.000 0.283 151 T C -2.248 172.461 174.700 0.014 0.000 0.988 151 T CA -0.938 61.180 62.100 0.031 0.000 0.957 151 T CB 2.022 70.909 68.868 0.032 0.000 0.930 151 T HN 0.140 nan 8.240 nan 0.000 0.443 152 P HA 0.445 nan 4.420 nan 0.000 0.282 152 P C -0.137 177.185 177.300 0.036 0.000 1.249 152 P CA -0.432 62.678 63.100 0.017 0.000 0.806 152 P CB 1.393 33.098 31.700 0.008 0.000 0.984 153 D N 1.066 121.461 120.400 -0.008 0.000 2.149 153 D HA 0.003 4.644 4.640 0.002 0.000 0.206 153 D C 0.619 176.914 176.300 -0.007 0.000 0.967 153 D CA 1.138 55.104 54.000 -0.056 0.000 0.848 153 D CB 0.162 40.916 40.800 -0.077 0.000 0.998 153 D HN 0.384 nan 8.370 nan 0.000 0.474 154 R N 0.658 121.090 120.500 -0.113 0.000 2.349 154 R HA 0.329 4.670 4.340 0.002 0.000 0.299 154 R C -0.262 175.825 176.300 -0.355 0.000 1.027 154 R CA -0.911 54.929 56.100 -0.433 0.000 0.958 154 R CB 1.344 31.292 30.300 -0.587 0.000 1.047 154 R HN -0.015 nan 8.270 nan 0.000 0.468 155 L N 3.044 123.922 121.223 -0.576 0.000 2.559 155 L HA -0.050 4.291 4.340 0.002 0.000 0.274 155 L C -0.369 176.260 176.870 -0.400 0.000 1.205 155 L CA 0.948 55.273 54.840 -0.858 0.000 0.907 155 L CB 0.360 41.956 42.059 -0.772 0.000 1.153 155 L HN 0.449 nan 8.230 nan 0.000 0.490 156 Q N 4.846 124.389 119.800 -0.429 0.000 2.215 156 Q HA 0.461 4.803 4.340 0.002 0.000 0.256 156 Q C -0.952 174.893 176.000 -0.258 0.000 0.972 156 Q CA -0.496 55.172 55.803 -0.226 0.000 0.889 156 Q CB 1.903 30.535 28.738 -0.177 0.000 1.281 156 Q HN 0.783 nan 8.270 nan 0.000 0.456 157 Q N -0.994 118.708 119.800 -0.164 0.000 2.456 157 Q HA 0.890 5.231 4.340 0.002 0.000 0.284 157 Q C -1.750 174.179 176.000 -0.119 0.000 1.061 157 Q CA -1.234 54.438 55.803 -0.219 0.000 0.799 157 Q CB 2.289 30.956 28.738 -0.118 0.000 1.445 157 Q HN 0.533 nan 8.270 nan 0.000 0.411 158 A N 1.073 123.811 122.820 -0.137 0.000 2.532 158 A HA 0.588 4.910 4.320 0.002 0.000 0.296 158 A C -1.180 176.364 177.584 -0.066 0.000 1.058 158 A CA -0.624 51.373 52.037 -0.068 0.000 0.729 158 A CB 2.119 21.087 19.000 -0.053 0.000 1.285 158 A HN 0.564 nan 8.150 nan 0.000 0.396 159 S N 1.001 116.696 115.700 -0.009 0.000 2.562 159 S HA 0.794 5.265 4.470 0.002 0.000 0.275 159 S C -0.229 174.372 174.600 0.001 0.000 1.281 159 S CA -0.161 58.051 58.200 0.021 0.000 1.045 159 S CB 0.512 63.751 63.200 0.065 0.000 0.962 159 S HN 1.439 nan 8.310 nan 0.000 0.503 160 L N 0.783 122.001 121.223 -0.007 0.000 2.724 160 L HA 0.740 5.081 4.340 0.002 0.000 0.258 160 L C -3.231 173.625 176.870 -0.024 0.000 0.967 160 L CA -2.026 52.803 54.840 -0.018 0.000 0.891 160 L CB 2.342 44.380 42.059 -0.036 0.000 1.456 160 L HN 0.352 nan 8.230 nan 0.000 0.416 161 P HA 0.385 nan 4.420 nan 0.000 0.290 161 P C -0.963 176.322 177.300 -0.024 0.000 1.275 161 P CA -0.531 62.564 63.100 -0.009 0.000 0.841 161 P CB 1.909 33.615 31.700 0.010 0.000 1.042 162 L N 2.204 123.417 121.223 -0.016 0.000 2.417 162 L HA 0.283 4.624 4.340 0.002 0.000 0.268 162 L C 0.634 177.515 176.870 0.018 0.000 1.158 162 L CA -0.486 54.344 54.840 -0.015 0.000 0.819 162 L CB 0.085 42.150 42.059 0.010 0.000 1.112 162 L HN 0.297 nan 8.230 nan 0.000 0.458 163 L N 1.196 122.437 121.223 0.029 0.000 2.304 163 L HA 0.465 4.806 4.340 0.002 0.000 0.268 163 L C 0.214 177.122 176.870 0.064 0.000 1.010 163 L CA -0.160 54.714 54.840 0.058 0.000 0.813 163 L CB 2.068 44.173 42.059 0.078 0.000 1.315 163 L HN 0.675 nan 8.230 nan 0.000 0.445 164 S N -1.334 114.409 115.700 0.072 0.000 2.646 164 S HA 0.335 4.807 4.470 0.002 0.000 0.276 164 S C 0.590 175.240 174.600 0.084 0.000 1.222 164 S CA -0.665 57.576 58.200 0.069 0.000 1.014 164 S CB 0.878 64.112 63.200 0.058 0.000 0.991 164 S HN 0.625 nan 8.310 nan 0.000 0.533 165 N N 0.917 119.664 118.700 0.079 0.000 2.104 165 N HA -0.137 4.604 4.740 0.002 0.000 0.190 165 N C 1.349 176.919 175.510 0.101 0.000 1.024 165 N CA 1.726 54.832 53.050 0.092 0.000 0.853 165 N CB -0.402 38.134 38.487 0.081 0.000 1.008 165 N HN 0.689 nan 8.380 nan 0.000 0.424 166 T N 0.767 115.369 114.554 0.080 0.000 2.684 166 T HA -0.169 4.183 4.350 0.002 0.000 0.267 166 T C 1.646 176.392 174.700 0.076 0.000 1.036 166 T CA 1.402 63.544 62.100 0.070 0.000 1.148 166 T CB -0.406 68.492 68.868 0.048 0.000 0.863 166 T HN 0.329 nan 8.240 nan 0.000 0.436 167 N N 0.123 118.874 118.700 0.085 0.000 2.270 167 N HA -0.062 4.679 4.740 0.002 0.000 0.181 167 N C 1.989 177.602 175.510 0.171 0.000 1.016 167 N CA 0.933 54.040 53.050 0.095 0.000 0.870 167 N CB -0.767 37.776 38.487 0.094 0.000 0.979 167 N HN 0.389 nan 8.380 nan 0.000 0.431 168 c N 0.904 119.629 118.600 0.208 0.000 2.435 168 c HA 0.072 4.643 4.570 0.002 0.000 0.279 168 c C 2.203 176.490 174.090 0.328 0.000 1.321 168 c CA 0.568 57.087 56.329 0.317 0.000 1.752 168 c CB -0.945 41.712 42.510 0.244 0.000 1.959 168 c HN 0.376 nan 8.230 nan 0.000 0.500 169 K N 0.823 121.352 120.400 0.215 0.000 2.211 169 K HA -0.122 4.199 4.320 0.002 0.000 0.204 169 K C 1.884 178.563 176.600 0.131 0.000 1.047 169 K CA 1.026 57.428 56.287 0.191 0.000 0.935 169 K CB -0.451 32.126 32.500 0.128 0.000 0.728 169 K HN 0.522 nan 8.250 nan 0.000 0.452 170 K N 0.334 120.766 120.400 0.053 0.000 2.160 170 K HA -0.154 4.168 4.320 0.002 0.000 0.206 170 K C 2.199 178.688 176.600 -0.185 0.000 1.047 170 K CA 1.541 57.762 56.287 -0.110 0.000 0.930 170 K CB -0.345 32.014 32.500 -0.236 0.000 0.720 170 K HN 0.359 nan 8.250 nan 0.000 0.450 171 Y N -2.339 117.903 120.300 -0.097 0.000 2.353 171 Y HA -0.015 4.536 4.550 0.003 0.000 0.294 171 Y C 1.865 177.559 175.900 -0.344 0.000 1.135 171 Y CA 0.375 58.286 58.100 -0.316 0.000 1.176 171 Y CB -0.223 37.915 38.460 -0.537 0.000 1.124 171 Y HN 0.043 nan 8.280 nan 0.000 0.537 172 W N -0.006 121.447 121.300 0.254 0.000 3.220 172 W HA 0.419 5.080 4.660 0.003 0.000 0.328 172 W C 1.496 178.118 176.519 0.171 0.000 1.205 172 W CA 0.427 57.907 57.345 0.224 0.000 1.773 172 W CB 0.107 29.731 29.460 0.274 0.000 1.086 172 W HN 0.217 nan 8.180 nan 0.000 0.622 173 G N 1.586 110.566 108.800 0.299 0.000 2.596 173 G HA2 -0.487 3.474 3.960 0.002 0.000 0.295 173 G HA3 -0.487 3.474 3.960 0.002 0.000 0.295 173 G C 1.034 176.054 174.900 0.200 0.000 1.240 173 G CA 1.661 46.881 45.100 0.200 0.000 0.985 173 G HN 0.302 nan 8.290 nan 0.000 0.555 174 T N -0.915 113.728 114.554 0.149 0.000 3.155 174 T HA 0.152 4.503 4.350 0.002 0.000 0.264 174 T C 1.846 176.622 174.700 0.126 0.000 1.160 174 T CA 1.767 63.936 62.100 0.116 0.000 1.075 174 T CB -0.070 68.841 68.868 0.071 0.000 0.921 174 T HN 0.656 nan 8.240 nan 0.000 0.533 175 K N 0.339 120.853 120.400 0.189 0.000 2.155 175 K HA 0.099 4.420 4.320 0.002 0.000 0.203 175 K C 0.422 177.176 176.600 0.257 0.000 1.052 175 K CA 0.418 56.814 56.287 0.182 0.000 0.948 175 K CB -0.031 32.620 32.500 0.252 0.000 0.728 175 K HN 0.381 nan 8.250 nan 0.000 0.448 176 I N 3.009 123.742 120.570 0.271 0.000 2.452 176 I HA 0.032 4.203 4.170 0.002 0.000 0.287 176 I C 0.371 176.579 176.117 0.151 0.000 1.079 176 I CA 0.190 61.622 61.300 0.219 0.000 1.387 176 I CB 0.444 38.566 38.000 0.203 0.000 1.404 176 I HN -0.019 nan 8.210 nan 0.000 0.522 177 K N 4.642 125.122 120.400 0.134 0.000 2.280 177 K HA 0.316 4.638 4.320 0.002 0.000 0.234 177 K C 0.421 177.071 176.600 0.084 0.000 1.028 177 K CA -0.833 55.510 56.287 0.094 0.000 0.882 177 K CB 1.037 33.584 32.500 0.079 0.000 1.194 177 K HN 0.248 nan 8.250 nan 0.000 0.458 178 D N 1.092 121.532 120.400 0.067 0.000 2.158 178 D HA -0.129 4.513 4.640 0.002 0.000 0.197 178 D C 1.104 177.443 176.300 0.065 0.000 0.995 178 D CA 1.418 55.455 54.000 0.062 0.000 0.846 178 D CB -0.023 40.807 40.800 0.051 0.000 0.941 178 D HN 0.618 nan 8.370 nan 0.000 0.456 179 A N -0.549 122.311 122.820 0.067 0.000 2.291 179 A HA 0.210 4.532 4.320 0.002 0.000 0.220 179 A C 0.607 178.239 177.584 0.080 0.000 1.262 179 A CA 0.071 52.150 52.037 0.069 0.000 0.867 179 A CB -0.384 18.652 19.000 0.061 0.000 0.888 179 A HN 0.112 nan 8.150 nan 0.000 0.487 180 M N -0.578 119.071 119.600 0.081 0.000 2.602 180 M HA 0.614 5.095 4.480 0.002 0.000 0.312 180 M C -0.844 175.490 176.300 0.056 0.000 1.181 180 M CA -0.354 54.989 55.300 0.070 0.000 0.910 180 M CB 2.548 35.192 32.600 0.073 0.000 1.723 180 M HN 0.225 nan 8.290 nan 0.000 0.459 181 I N 1.201 121.798 120.570 0.046 0.000 2.534 181 I HA 0.461 4.633 4.170 0.002 0.000 0.288 181 I C -1.399 174.750 176.117 0.055 0.000 1.077 181 I CA -0.492 60.835 61.300 0.046 0.000 1.051 181 I CB 1.128 39.147 38.000 0.032 0.000 1.234 181 I HN 0.737 nan 8.210 nan 0.000 0.425 182 c N 6.345 124.969 118.600 0.041 0.000 2.401 182 c HA 0.933 5.504 4.570 0.002 0.000 0.365 182 c C 0.472 174.584 174.090 0.037 0.000 1.250 182 c CA -0.224 56.136 56.329 0.051 0.000 2.131 182 c CB 0.354 42.895 42.510 0.052 0.000 2.445 182 c HN 0.819 nan 8.230 nan 0.000 0.550 183 A N 2.024 124.894 122.820 0.083 0.000 2.549 183 A HA 0.946 5.268 4.320 0.002 0.000 0.297 183 A C 0.012 177.629 177.584 0.056 0.000 1.061 183 A CA 0.428 52.457 52.037 -0.014 0.000 0.690 183 A CB 1.069 19.888 19.000 -0.301 0.000 1.287 183 A HN 2.368 nan 8.150 nan 0.000 0.402 184 G N 0.147 108.947 108.800 -0.000 0.000 2.501 184 G HA2 0.479 4.440 3.960 0.002 0.000 0.213 184 G HA3 0.479 4.440 3.960 0.002 0.000 0.213 184 G C 0.853 175.732 174.900 -0.035 0.000 1.158 184 G CA 1.551 46.650 45.100 -0.002 0.000 1.079 184 G HN 2.612 nan 8.290 nan 0.000 0.586 185 A N -1.907 120.872 122.820 -0.068 0.000 2.861 185 A HA 0.047 4.368 4.320 0.002 0.000 0.261 185 A C 1.889 179.455 177.584 -0.030 0.000 1.351 185 A CA 2.954 54.927 52.037 -0.107 0.000 0.904 185 A CB -2.181 16.698 19.000 -0.202 0.000 1.076 185 A HN 2.647 nan 8.150 nan 0.000 0.729 186 S N -2.535 113.157 115.700 -0.014 0.000 2.539 186 S HA 0.490 4.962 4.470 0.002 0.000 0.221 186 S C 1.803 176.407 174.600 0.006 0.000 0.987 186 S CA 1.144 59.346 58.200 0.003 0.000 0.929 186 S CB 0.560 63.763 63.200 0.004 0.000 0.832 186 S HN 2.470 nan 8.310 nan 0.000 0.492 187 G N 0.474 109.275 108.800 0.003 0.000 2.192 187 G HA2 -0.132 3.830 3.960 0.002 0.000 0.193 187 G HA3 -0.132 3.830 3.960 0.002 0.000 0.193 187 G C -0.026 174.879 174.900 0.007 0.000 0.999 187 G CA -0.021 45.083 45.100 0.008 0.000 0.659 187 G HN 1.601 nan 8.290 nan 0.000 0.503 188 V N -2.608 117.308 119.914 0.004 0.000 3.078 188 V HA 0.975 5.096 4.120 0.002 0.000 0.311 188 V C -0.384 175.714 176.094 0.007 0.000 1.138 188 V CA -0.156 62.147 62.300 0.005 0.000 1.007 188 V CB 1.986 33.809 31.823 0.001 0.000 1.045 188 V HN 1.271 nan 8.190 nan 0.000 0.432 189 S N 1.332 117.038 115.700 0.010 0.000 2.546 189 S HA 0.667 5.138 4.470 0.002 0.000 0.272 189 S C -0.433 174.176 174.600 0.015 0.000 1.140 189 S CA -0.335 57.872 58.200 0.012 0.000 0.920 189 S CB 2.026 65.228 63.200 0.004 0.000 1.083 189 S HN 1.182 nan 8.310 nan 0.000 0.476 190 S N 2.083 117.793 115.700 0.016 0.000 2.592 190 S HA 0.604 5.076 4.470 0.002 0.000 0.271 190 S C -0.195 174.404 174.600 -0.003 0.000 1.326 190 S CA -0.362 57.841 58.200 0.005 0.000 1.024 190 S CB 0.846 64.037 63.200 -0.015 0.000 0.921 190 S HN 0.806 nan 8.310 nan 0.000 0.527 191 c N 2.230 120.844 118.600 0.024 0.000 3.318 191 c HA 0.579 5.150 4.570 0.002 0.000 0.329 191 c C -0.935 173.210 174.090 0.092 0.000 1.449 191 c CA -1.035 55.328 56.329 0.057 0.000 1.397 191 c CB 0.801 43.360 42.510 0.081 0.000 1.810 191 c HN 0.880 nan 8.230 nan 0.000 0.449 192 M N 2.496 122.176 119.600 0.133 0.000 2.336 192 M HA 0.332 4.814 4.480 0.002 0.000 0.371 192 M C 1.246 177.644 176.300 0.163 0.000 1.542 192 M CA 2.066 57.463 55.300 0.161 0.000 0.959 192 M CB -0.478 32.239 32.600 0.195 0.000 2.033 192 M HN 1.103 nan 8.290 nan 0.000 0.472 193 G N 1.542 110.446 108.800 0.174 0.000 2.238 193 G HA2 -0.198 3.764 3.960 0.002 0.000 0.217 193 G HA3 -0.198 3.764 3.960 0.002 0.000 0.217 193 G C 0.733 175.774 174.900 0.236 0.000 0.996 193 G CA 0.041 45.263 45.100 0.203 0.000 0.632 193 G HN 0.624 nan 8.290 nan 0.000 0.503 194 D N 1.030 121.523 120.400 0.155 0.000 2.289 194 D HA 0.165 4.807 4.640 0.002 0.000 0.207 194 D C 1.450 177.802 176.300 0.088 0.000 0.966 194 D CA 0.796 54.862 54.000 0.109 0.000 0.868 194 D CB 0.041 40.872 40.800 0.053 0.000 0.943 194 D HN 0.357 nan 8.370 nan 0.000 0.514 195 S N -0.700 115.061 115.700 0.102 0.000 2.558 195 S HA 0.297 4.768 4.470 0.002 0.000 0.291 195 S C 1.527 176.128 174.600 0.002 0.000 1.306 195 S CA 0.784 59.042 58.200 0.096 0.000 1.056 195 S CB 1.021 64.369 63.200 0.247 0.000 0.836 195 S HN 0.466 nan 8.310 nan 0.000 0.504 196 G N 2.118 110.910 108.800 -0.013 0.000 2.241 196 G HA2 -0.196 3.766 3.960 0.002 0.000 0.244 196 G HA3 -0.196 3.766 3.960 0.002 0.000 0.244 196 G C 0.452 175.371 174.900 0.031 0.000 0.998 196 G CA -0.032 45.051 45.100 -0.029 0.000 0.621 196 G HN 1.131 nan 8.290 nan 0.000 0.519 197 G N 1.056 109.886 108.800 0.051 0.000 2.634 197 G HA2 0.572 4.533 3.960 0.002 0.000 0.255 197 G HA3 0.572 4.533 3.960 0.002 0.000 0.255 197 G C -1.896 173.047 174.900 0.073 0.000 1.205 197 G CA -0.144 44.996 45.100 0.066 0.000 0.884 197 G HN 0.385 nan 8.290 nan 0.000 0.549 198 P HA 0.295 nan 4.420 nan 0.000 0.282 198 P C -1.056 176.215 177.300 -0.048 0.000 1.249 198 P CA -0.553 62.561 63.100 0.024 0.000 0.806 198 P CB 1.933 33.692 31.700 0.099 0.000 0.984 199 L N 4.805 125.972 121.223 -0.093 0.000 2.345 199 L HA 0.401 4.743 4.340 0.002 0.000 0.274 199 L C -0.751 176.008 176.870 -0.185 0.000 0.999 199 L CA -0.819 53.887 54.840 -0.223 0.000 0.849 199 L CB 1.026 42.818 42.059 -0.445 0.000 1.220 199 L HN 0.210 nan 8.230 nan 0.000 0.422 200 V N 1.437 121.278 119.914 -0.123 0.000 2.715 200 V HA 0.787 4.908 4.120 0.002 0.000 0.310 200 V C -0.388 175.862 176.094 0.260 0.000 1.054 200 V CA -0.653 61.671 62.300 0.041 0.000 0.928 200 V CB 1.419 33.306 31.823 0.106 0.000 1.007 200 V HN 0.793 nan 8.190 nan 0.000 0.437 201 c N 3.414 122.146 118.600 0.219 0.000 2.441 201 c HA 0.617 5.189 4.570 0.002 0.000 0.318 201 c C -0.038 174.041 174.090 -0.019 0.000 1.222 201 c CA -0.780 55.634 56.329 0.141 0.000 1.474 201 c CB 1.161 43.670 42.510 -0.001 0.000 2.125 201 c HN 1.044 nan 8.230 nan 0.000 0.479 202 K N 2.731 122.883 120.400 -0.413 0.000 2.201 202 K HA 0.575 4.897 4.320 0.002 0.000 0.278 202 K C -0.647 175.741 176.600 -0.354 0.000 1.027 202 K CA -0.099 55.706 56.287 -0.802 0.000 0.909 202 K CB 0.740 32.387 32.500 -1.422 0.000 1.062 202 K HN 0.809 nan 8.250 nan 0.000 0.465 203 K N 2.587 122.824 120.400 -0.273 0.000 2.568 203 K HA 0.151 4.472 4.320 0.002 0.000 0.273 203 K C -0.979 175.548 176.600 -0.123 0.000 0.951 203 K CA -0.639 55.566 56.287 -0.138 0.000 0.854 203 K CB 1.024 33.497 32.500 -0.045 0.000 1.424 203 K HN 0.681 nan 8.250 nan 0.000 0.427 204 N N 1.560 120.207 118.700 -0.089 0.000 2.702 204 N HA -0.234 4.507 4.740 0.002 0.000 0.261 204 N C 0.417 175.879 175.510 -0.079 0.000 0.965 204 N CA 1.701 54.711 53.050 -0.068 0.000 0.795 204 N CB -1.294 37.165 38.487 -0.046 0.000 0.909 204 N HN 1.011 nan 8.380 nan 0.000 0.546 205 G N -2.325 106.406 108.800 -0.114 0.000 2.212 205 G HA2 -0.111 3.850 3.960 0.002 0.000 0.267 205 G HA3 -0.111 3.850 3.960 0.002 0.000 0.267 205 G C 0.203 175.021 174.900 -0.136 0.000 1.002 205 G CA 1.169 46.194 45.100 -0.124 0.000 0.729 205 G HN 1.171 nan 8.290 nan 0.000 0.517 206 A N -1.464 121.251 122.820 -0.175 0.000 2.515 206 A HA 0.761 5.083 4.320 0.002 0.000 0.296 206 A C -0.879 176.575 177.584 -0.217 0.000 1.094 206 A CA -0.827 51.143 52.037 -0.110 0.000 0.718 206 A CB 1.026 20.019 19.000 -0.013 0.000 1.307 206 A HN 0.653 nan 8.150 nan 0.000 0.408 207 W N 0.830 122.134 121.300 0.006 0.000 2.361 207 W HA 0.574 5.235 4.660 0.002 0.000 0.309 207 W C -0.020 176.362 176.519 -0.228 0.000 1.122 207 W CA 0.129 57.439 57.345 -0.058 0.000 1.208 207 W CB 2.094 31.577 29.460 0.038 0.000 1.246 207 W HN 0.570 nan 8.180 nan 0.000 0.490 208 T N 4.168 118.738 114.554 0.026 0.000 2.829 208 T HA 0.342 4.693 4.350 0.002 0.000 0.280 208 T C -0.993 173.596 174.700 -0.185 0.000 0.999 208 T CA -0.759 61.282 62.100 -0.099 0.000 0.983 208 T CB 1.153 70.001 68.868 -0.034 0.000 0.968 208 T HN 0.227 nan 8.240 nan 0.000 0.446 209 L N 4.734 125.818 121.223 -0.232 0.000 2.325 209 L HA 0.336 4.677 4.340 0.002 0.000 0.284 209 L C 0.595 177.301 176.870 -0.273 0.000 1.089 209 L CA 0.436 55.136 54.840 -0.233 0.000 0.836 209 L CB 0.283 42.220 42.059 -0.203 0.000 1.184 209 L HN 0.557 nan 8.230 nan 0.000 0.444 210 V N 4.363 124.070 119.914 -0.344 0.000 3.431 210 V HA 0.455 4.577 4.120 0.002 0.000 0.253 210 V C 0.975 176.921 176.094 -0.246 0.000 1.184 210 V CA 0.707 62.725 62.300 -0.470 0.000 1.104 210 V CB 0.223 31.613 31.823 -0.721 0.000 0.799 210 V HN 0.867 nan 8.190 nan 0.000 0.462 211 G N -0.514 108.176 108.800 -0.184 0.000 2.690 211 G HA2 0.707 4.669 3.960 0.002 0.000 0.291 211 G HA3 0.707 4.669 3.960 0.002 0.000 0.291 211 G C -1.621 173.300 174.900 0.035 0.000 1.403 211 G CA -0.534 44.532 45.100 -0.056 0.000 0.864 211 G HN 0.028 nan 8.290 nan 0.000 0.480 212 I N 1.055 121.711 120.570 0.143 0.000 2.418 212 I HA 0.232 4.403 4.170 0.002 0.000 0.287 212 I C 0.101 176.339 176.117 0.202 0.000 1.008 212 I CA -1.026 60.359 61.300 0.141 0.000 1.104 212 I CB 2.221 40.273 38.000 0.087 0.000 1.264 212 I HN 0.141 nan 8.210 nan 0.000 0.438 213 V N 5.366 125.396 119.914 0.194 0.000 2.539 213 V HA -0.073 4.048 4.120 0.002 0.000 0.300 213 V C 0.896 176.973 176.094 -0.029 0.000 1.019 213 V CA 0.833 63.120 62.300 -0.022 0.000 1.160 213 V CB 0.644 32.477 31.823 0.017 0.000 0.901 213 V HN 0.974 nan 8.190 nan 0.000 0.481 214 S N 4.915 120.500 115.700 -0.192 0.000 3.066 214 S HA 0.357 4.828 4.470 0.002 0.000 0.235 214 S C -0.074 174.568 174.600 0.069 0.000 0.995 214 S CA 0.045 58.289 58.200 0.073 0.000 0.835 214 S CB 0.549 63.793 63.200 0.073 0.000 0.814 214 S HN 0.896 nan 8.310 nan 0.000 0.594 215 W N -0.421 120.687 121.300 -0.320 0.000 2.989 215 W HA 0.607 5.269 4.660 0.002 0.000 0.344 215 W C -0.331 175.951 176.519 -0.395 0.000 1.233 215 W CA -0.420 56.715 57.345 -0.351 0.000 1.187 215 W CB 0.209 29.440 29.460 -0.381 0.000 1.443 215 W HN 0.501 nan 8.180 nan 0.000 0.573 216 G N 0.346 109.137 108.800 -0.014 0.000 2.474 216 G HA2 0.338 4.300 3.960 0.002 0.000 0.234 216 G HA3 0.338 4.300 3.960 0.002 0.000 0.234 216 G C -1.119 173.875 174.900 0.157 0.000 1.204 216 G CA -0.155 44.856 45.100 -0.148 0.000 0.939 216 G HN 0.832 nan 8.290 nan 0.000 0.491 217 S N 0.054 115.917 115.700 0.272 0.000 2.546 217 S HA 0.288 4.759 4.470 0.002 0.000 0.290 217 S C 1.956 176.597 174.600 0.068 0.000 1.290 217 S CA 0.862 59.232 58.200 0.284 0.000 1.069 217 S CB 0.728 64.015 63.200 0.145 0.000 0.846 217 S HN 1.742 nan 8.310 nan 0.000 0.495 218 S N 2.880 118.624 115.700 0.073 0.000 2.469 218 S HA -0.104 4.367 4.470 0.002 0.000 0.238 218 S C 1.354 175.718 174.600 -0.394 0.000 0.998 218 S CA 1.259 59.425 58.200 -0.058 0.000 0.957 218 S CB -0.804 62.412 63.200 0.026 0.000 0.764 218 S HN 1.006 nan 8.310 nan 0.000 0.514 219 T N -3.113 111.160 114.554 -0.469 0.000 3.182 219 T HA 0.325 4.677 4.350 0.002 0.000 0.277 219 T C 0.517 174.884 174.700 -0.554 0.000 1.013 219 T CA 0.123 61.631 62.100 -0.987 0.000 0.900 219 T CB -1.270 67.341 68.868 -0.428 0.000 1.098 219 T HN 0.493 nan 8.240 nan 0.000 0.543 220 c N 1.875 120.295 118.600 -0.301 0.000 4.235 220 c HA -0.145 4.426 4.570 0.002 0.000 0.301 220 c C 1.038 175.096 174.090 -0.053 0.000 1.409 220 c CA 0.329 56.596 56.329 -0.104 0.000 2.024 220 c CB -3.396 39.090 42.510 -0.039 0.000 1.286 220 c HN 0.926 nan 8.230 nan 0.000 0.746 221 S N 0.847 116.517 115.700 -0.051 0.000 2.537 221 S HA 0.319 4.790 4.470 0.002 0.000 0.286 221 S C 1.471 176.059 174.600 -0.019 0.000 1.299 221 S CA 0.635 58.819 58.200 -0.027 0.000 1.067 221 S CB 0.870 64.053 63.200 -0.028 0.000 0.864 221 S HN 1.044 nan 8.310 nan 0.000 0.494 222 T N 1.163 115.711 114.554 -0.010 0.000 3.160 222 T HA 0.010 4.361 4.350 0.002 0.000 0.257 222 T C 1.293 175.980 174.700 -0.022 0.000 1.147 222 T CA 0.735 62.830 62.100 -0.009 0.000 1.064 222 T CB -0.386 68.484 68.868 0.004 0.000 0.949 222 T HN 0.682 nan 8.240 nan 0.000 0.526 223 S N -0.322 115.361 115.700 -0.030 0.000 2.554 223 S HA 0.273 4.745 4.470 0.002 0.000 0.226 223 S C 0.317 174.852 174.600 -0.109 0.000 0.980 223 S CA -0.652 57.529 58.200 -0.031 0.000 0.939 223 S CB 0.038 63.244 63.200 0.010 0.000 0.832 223 S HN 0.372 nan 8.310 nan 0.000 0.486 224 T N 4.507 118.967 114.554 -0.158 0.000 2.855 224 T HA 0.579 4.930 4.350 0.002 0.000 0.281 224 T C -3.084 171.458 174.700 -0.264 0.000 1.007 224 T CA -1.661 60.245 62.100 -0.322 0.000 1.009 224 T CB 1.668 70.431 68.868 -0.176 0.000 0.983 224 T HN 0.038 nan 8.240 nan 0.000 0.455 225 P HA 0.299 nan 4.420 nan 0.000 0.271 225 P C 0.119 177.454 177.300 0.058 0.000 1.216 225 P CA -0.209 62.801 63.100 -0.149 0.000 0.776 225 P CB 0.356 31.954 31.700 -0.170 0.000 0.881 226 G N 1.541 110.343 108.800 0.003 0.000 2.448 226 G HA2 0.506 4.468 3.960 0.002 0.000 0.285 226 G HA3 0.506 4.468 3.960 0.002 0.000 0.285 226 G C -0.973 173.743 174.900 -0.307 0.000 1.176 226 G CA -0.418 44.595 45.100 -0.145 0.000 0.852 226 G HN 0.353 nan 8.290 nan 0.000 0.530 227 V N 1.087 120.502 119.914 -0.832 0.000 2.604 227 V HA 0.554 4.676 4.120 0.002 0.000 0.305 227 V C -1.113 174.492 176.094 -0.816 0.000 1.043 227 V CA -0.706 61.067 62.300 -0.877 0.000 0.888 227 V CB 1.175 31.948 31.823 -1.750 0.000 0.995 227 V HN 0.661 nan 8.190 nan 0.000 0.429 228 Y N 1.129 121.248 120.300 -0.301 0.000 2.545 228 Y HA 0.744 5.295 4.550 0.002 0.000 0.348 228 Y C 0.432 176.287 175.900 -0.075 0.000 1.002 228 Y CA -0.986 57.028 58.100 -0.144 0.000 1.039 228 Y CB 1.851 40.239 38.460 -0.119 0.000 1.271 228 Y HN 0.740 nan 8.280 nan 0.000 0.467 229 A N 2.193 125.088 122.820 0.125 0.000 2.454 229 A HA 0.326 4.648 4.320 0.002 0.000 0.260 229 A C 0.248 177.881 177.584 0.082 0.000 1.106 229 A CA -0.502 51.595 52.037 0.099 0.000 0.780 229 A CB -0.036 19.018 19.000 0.091 0.000 1.044 229 A HN 0.790 nan 8.150 nan 0.000 0.498 230 R N 3.505 124.046 120.500 0.070 0.000 2.309 230 R HA 0.242 4.583 4.340 0.002 0.000 0.331 230 R C 0.365 176.696 176.300 0.051 0.000 1.116 230 R CA -0.299 55.832 56.100 0.053 0.000 0.970 230 R CB 0.077 30.416 30.300 0.066 0.000 1.024 230 R HN 0.552 nan 8.270 nan 0.000 0.472 231 V N 3.230 123.157 119.914 0.021 0.000 2.568 231 V HA -0.269 3.853 4.120 0.002 0.000 0.253 231 V C 2.318 178.450 176.094 0.064 0.000 1.072 231 V CA 2.317 64.636 62.300 0.032 0.000 1.084 231 V CB -0.730 31.083 31.823 -0.016 0.000 0.676 231 V HN 0.930 nan 8.190 nan 0.000 0.469 232 T N -1.335 113.271 114.554 0.087 0.000 2.915 232 T HA -0.059 4.292 4.350 0.002 0.000 0.269 232 T C 1.752 176.509 174.700 0.096 0.000 1.071 232 T CA 1.284 63.456 62.100 0.121 0.000 1.132 232 T CB -0.288 68.689 68.868 0.182 0.000 0.878 232 T HN 0.490 nan 8.240 nan 0.000 0.479 233 A N 0.677 123.549 122.820 0.086 0.000 2.169 233 A HA 0.492 4.814 4.320 0.002 0.000 0.212 233 A C 2.075 179.710 177.584 0.085 0.000 1.153 233 A CA 0.293 52.376 52.037 0.077 0.000 0.756 233 A CB -0.379 18.660 19.000 0.066 0.000 0.813 233 A HN 0.567 nan 8.150 nan 0.000 0.471 234 L N -1.767 119.517 121.223 0.102 0.000 2.701 234 L HA 0.154 4.496 4.340 0.002 0.000 0.238 234 L C 1.982 178.980 176.870 0.213 0.000 1.106 234 L CA 0.065 54.996 54.840 0.152 0.000 0.898 234 L CB 0.219 42.351 42.059 0.121 0.000 1.188 234 L HN 0.165 nan 8.230 nan 0.000 0.508 235 V N 1.004 121.000 119.914 0.136 0.000 2.515 235 V HA -0.217 3.905 4.120 0.002 0.000 0.250 235 V C 2.167 178.307 176.094 0.077 0.000 1.058 235 V CA 1.851 64.210 62.300 0.097 0.000 1.064 235 V CB -0.228 31.631 31.823 0.060 0.000 0.675 235 V HN 0.506 nan 8.190 nan 0.000 0.461 236 N N -0.624 118.135 118.700 0.098 0.000 2.120 236 N HA -0.223 4.519 4.740 0.002 0.000 0.188 236 N C 1.368 176.924 175.510 0.077 0.000 1.024 236 N CA 1.982 55.072 53.050 0.067 0.000 0.852 236 N CB -0.558 37.972 38.487 0.072 0.000 1.003 236 N HN 0.818 nan 8.380 nan 0.000 0.424 237 W N 1.679 122.962 121.300 -0.028 0.000 2.358 237 W HA -0.099 4.563 4.660 0.003 0.000 0.303 237 W C 1.918 178.386 176.519 -0.085 0.000 1.208 237 W CA 0.865 58.189 57.345 -0.035 0.000 1.274 237 W CB -0.434 29.026 29.460 0.001 0.000 1.138 237 W HN -0.231 nan 8.180 nan 0.000 0.515 238 V N 1.037 120.893 119.914 -0.097 0.000 2.282 238 V HA -0.373 3.749 4.120 0.002 0.000 0.249 238 V C 2.428 178.212 176.094 -0.516 0.000 1.057 238 V CA 2.447 64.499 62.300 -0.413 0.000 1.032 238 V CB -1.050 30.705 31.823 -0.113 0.000 0.645 238 V HN 0.188 nan 8.190 nan 0.000 0.447 239 Q N -0.773 118.842 119.800 -0.309 0.000 2.119 239 Q HA -0.151 4.190 4.340 0.002 0.000 0.201 239 Q C 2.325 178.127 176.000 -0.331 0.000 0.972 239 Q CA 1.521 57.152 55.803 -0.286 0.000 0.847 239 Q CB -0.366 28.276 28.738 -0.159 0.000 0.903 239 Q HN 0.592 nan 8.270 nan 0.000 0.433 240 Q N -0.788 118.824 119.800 -0.314 0.000 2.050 240 Q HA -0.108 4.233 4.340 0.002 0.000 0.202 240 Q C 2.024 177.764 176.000 -0.433 0.000 0.980 240 Q CA 1.859 57.491 55.803 -0.286 0.000 0.840 240 Q CB -0.302 28.329 28.738 -0.179 0.000 0.898 240 Q HN 0.412 nan 8.270 nan 0.000 0.424 241 T N 1.654 115.784 114.554 -0.707 0.000 2.746 241 T HA -0.123 4.229 4.350 0.002 0.000 0.267 241 T C 1.956 176.112 174.700 -0.906 0.000 1.039 241 T CA 0.872 62.440 62.100 -0.886 0.000 1.142 241 T CB -0.169 67.898 68.868 -1.336 0.000 0.866 241 T HN 0.036 nan 8.240 nan 0.000 0.444 242 L N 0.966 121.607 121.223 -0.970 0.000 2.093 242 L HA 0.112 4.454 4.340 0.002 0.000 0.208 242 L C 2.770 179.336 176.870 -0.507 0.000 1.085 242 L CA 1.326 55.557 54.840 -1.014 0.000 0.755 242 L CB -0.945 40.506 42.059 -1.013 0.000 0.904 242 L HN 0.221 nan 8.230 nan 0.000 0.435 243 A N -0.712 121.877 122.820 -0.385 0.000 1.933 243 A HA -0.125 4.197 4.320 0.002 0.000 0.218 243 A C 2.331 179.819 177.584 -0.161 0.000 1.175 243 A CA 1.738 53.641 52.037 -0.224 0.000 0.628 243 A CB -0.770 18.119 19.000 -0.186 0.000 0.814 243 A HN 0.371 nan 8.150 nan 0.000 0.444 244 A N -1.235 121.474 122.820 -0.185 0.000 2.218 244 A HA 0.201 4.522 4.320 0.002 0.000 0.209 244 A C 0.841 178.396 177.584 -0.049 0.000 1.168 244 A CA 0.122 52.095 52.037 -0.106 0.000 0.804 244 A CB -0.107 18.828 19.000 -0.109 0.000 0.834 244 A HN 0.572 nan 8.150 nan 0.000 0.482 245 N N 0.000 118.669 118.700 -0.052 0.000 1.763 245 N HA 0.000 4.741 4.740 0.002 0.000 0.220 245 N CA 0.000 53.122 53.050 0.120 0.000 0.885 245 N CB 0.000 38.603 38.487 0.194 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667