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 2vnt_1_A DATA FIRST_RESID -2 DATA SEQUENCE KFQcGQKTLX XXIIGGEFTT IENQPWFAAI YRRHRGGSVT YVcGGSLMSP DATA SEQUENCE cWVISATHcF IDYPKKEDYI VYLGRSRLNS NTQGEMKFEV ENLILHKDYS DATA SEQUENCE ADTLAHHNDI ALLKIRSKEG RcAQPSRTIQ TIcLPSMYND PQFGTScEIT DATA SEQUENCE GFGKENSTDY LYPEQLKMTV VKLISHREcQ QPHYYGSEVT TKMLcAADPQ DATA SEQUENCE WKTDScQGDS GGPLVcSLQG RMTLTGIVSW GRGcALKDKP GVYTRVSHFL DATA SEQUENCE PWIRSHTKEE N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 K HA 0.000 nan 4.320 nan 0.000 0.191 -2 K C 0.000 176.551 176.600 -0.082 0.000 0.988 -2 K CA 0.000 56.216 56.287 -0.118 0.000 0.838 -2 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 -1 F N 2.002 121.985 119.950 0.055 0.000 2.538 -1 F HA 0.057 4.584 4.527 0.000 0.000 0.371 -1 F C 0.942 176.779 175.800 0.063 0.000 1.087 -1 F CA 0.410 58.450 58.000 0.067 0.000 1.250 -1 F CB 0.677 39.719 39.000 0.070 0.000 1.110 -1 F HN 0.085 nan 8.300 nan 0.000 0.570 0 Q N 5.331 125.301 119.800 0.283 0.000 2.394 0 Q HA 0.218 4.558 4.340 0.000 0.000 0.261 0 Q C -0.734 175.375 176.000 0.182 0.000 1.023 0 Q CA -0.765 55.147 55.803 0.182 0.000 0.720 0 Q CB 1.333 30.149 28.738 0.129 0.000 1.241 0 Q HN 0.926 nan 8.270 nan 0.000 0.483 1 c N 0.955 119.633 118.600 0.130 0.000 2.597 1 c HA 0.548 5.118 4.570 0.000 0.000 0.412 1 c C 1.658 175.786 174.090 0.065 0.000 1.348 1 c CA 0.749 57.127 56.329 0.082 0.000 1.769 1 c CB -0.930 41.582 42.510 0.004 0.000 2.641 1 c HN 1.082 nan 8.230 nan 0.000 0.612 2 G N 2.843 111.673 108.800 0.050 0.000 2.184 2 G HA2 -0.250 3.710 3.960 0.000 0.000 0.264 2 G HA3 -0.250 3.710 3.960 0.000 0.000 0.264 2 G C -0.027 175.003 174.900 0.216 0.000 0.975 2 G CA 0.753 45.832 45.100 -0.035 0.000 0.642 2 G HN 1.523 nan 8.290 nan 0.000 0.536 3 Q N 0.772 120.732 119.800 0.267 0.000 2.347 3 Q HA 0.631 4.971 4.340 0.000 0.000 0.262 3 Q C 0.334 176.487 176.000 0.254 0.000 0.980 3 Q CA -1.125 54.817 55.803 0.232 0.000 0.867 3 Q CB 1.397 30.222 28.738 0.144 0.000 1.242 3 Q HN 0.368 nan 8.270 nan 0.000 0.453 4 K N 2.288 122.821 120.400 0.222 0.000 2.168 4 K HA 0.251 4.571 4.320 0.000 0.000 0.258 4 K C -0.498 176.151 176.600 0.083 0.000 1.010 4 K CA -0.537 55.823 56.287 0.120 0.000 0.929 4 K CB 0.476 33.012 32.500 0.061 0.000 0.998 4 K HN 0.502 nan 8.250 nan 0.000 0.479 5 T N 2.655 117.240 114.554 0.052 0.000 2.729 5 T HA 0.238 4.588 4.350 0.000 0.000 0.296 5 T C 0.556 175.272 174.700 0.026 0.000 0.928 5 T CA -0.508 61.615 62.100 0.039 0.000 1.045 5 T CB 0.183 69.070 68.868 0.031 0.000 0.902 5 T HN 0.297 nan 8.240 nan 0.000 0.500 11 I N 2.928 123.489 120.570 -0.015 0.000 2.226 11 I HA -0.035 4.135 4.170 0.000 0.000 0.245 11 I C 2.024 178.111 176.117 -0.050 0.000 1.100 11 I CA 1.707 62.991 61.300 -0.026 0.000 1.374 11 I CB -1.144 36.858 38.000 0.003 0.000 1.057 11 I HN 0.814 nan 8.210 nan 0.000 0.413 12 G N 0.679 109.455 108.800 -0.040 0.000 2.441 12 G HA2 -0.158 3.802 3.960 0.000 0.000 0.986 12 G HA3 -0.158 3.802 3.960 0.000 0.000 0.986 12 G C 0.811 175.647 174.900 -0.107 0.000 1.374 12 G CA 0.538 45.596 45.100 -0.070 0.000 0.876 12 G HN 0.674 nan 8.290 nan 0.000 0.505 13 G N -1.417 107.304 108.800 -0.131 0.000 4.213 13 G HA2 0.492 4.452 3.960 0.000 0.000 0.274 13 G HA3 0.492 4.452 3.960 0.000 0.000 0.274 13 G C -0.099 174.683 174.900 -0.195 0.000 1.033 13 G CA 0.570 45.582 45.100 -0.147 0.000 0.822 13 G HN 0.595 nan 8.290 nan 0.000 0.432 14 E N 0.062 120.106 120.200 -0.261 0.000 2.274 14 E HA 0.503 4.853 4.350 0.000 0.000 0.269 14 E C -1.078 175.339 176.600 -0.305 0.000 0.891 14 E CA -0.563 55.701 56.400 -0.227 0.000 0.784 14 E CB 1.810 31.442 29.700 -0.114 0.000 1.225 14 E HN 0.119 nan 8.360 nan 0.000 0.412 15 F N 1.472 121.389 119.950 -0.055 0.000 2.410 15 F HA 0.455 4.982 4.527 0.000 0.000 0.334 15 F C 1.246 176.997 175.800 -0.082 0.000 1.134 15 F CA 0.183 58.140 58.000 -0.072 0.000 1.227 15 F CB 1.055 40.026 39.000 -0.048 0.000 1.194 15 F HN 0.334 nan 8.300 nan 0.000 0.571 16 T N -2.347 112.262 114.554 0.092 0.000 2.778 16 T HA 0.700 5.050 4.350 0.000 0.000 0.293 16 T C -0.529 174.156 174.700 -0.025 0.000 1.144 16 T CA -1.032 61.063 62.100 -0.007 0.000 1.010 16 T CB 1.516 70.332 68.868 -0.086 0.000 1.325 16 T HN 0.573 nan 8.240 nan 0.000 0.515 17 T N -0.521 114.006 114.554 -0.046 0.000 2.949 17 T HA 0.521 4.871 4.350 0.000 0.000 0.287 17 T C 1.692 176.343 174.700 -0.082 0.000 1.034 17 T CA -0.891 61.182 62.100 -0.045 0.000 1.018 17 T CB 0.890 69.743 68.868 -0.026 0.000 1.135 17 T HN 0.820 nan 8.240 nan 0.000 0.532 18 I N -1.134 119.401 120.570 -0.057 0.000 2.439 18 I HA -0.040 4.130 4.170 0.000 0.000 0.251 18 I C 1.430 177.471 176.117 -0.127 0.000 1.139 18 I CA 1.262 62.517 61.300 -0.075 0.000 1.438 18 I CB -1.473 36.535 38.000 0.013 0.000 1.085 18 I HN 0.606 nan 8.210 nan 0.000 0.427 19 E N 1.669 121.816 120.200 -0.088 0.000 2.401 19 E HA -0.133 4.217 4.350 0.000 0.000 0.199 19 E C 1.782 178.295 176.600 -0.144 0.000 1.023 19 E CA 0.687 57.028 56.400 -0.099 0.000 0.859 19 E CB -0.570 29.105 29.700 -0.043 0.000 0.780 19 E HN 0.530 nan 8.360 nan 0.000 0.523 20 N N 0.343 118.954 118.700 -0.148 0.000 2.409 20 N HA -0.044 4.696 4.740 0.000 0.000 0.179 20 N C 0.108 175.464 175.510 -0.257 0.000 1.032 20 N CA 0.692 53.656 53.050 -0.143 0.000 0.898 20 N CB 0.408 38.837 38.487 -0.096 0.000 0.971 20 N HN 0.101 nan 8.380 nan 0.000 0.441 21 Q N -0.371 119.173 119.800 -0.425 0.000 3.180 21 Q HA 0.254 4.594 4.340 0.000 0.000 0.317 21 Q C -2.170 173.204 176.000 -1.042 0.000 0.824 21 Q CA -1.220 54.111 55.803 -0.786 0.000 0.926 21 Q CB 1.625 30.143 28.738 -0.367 0.000 1.487 21 Q HN 0.186 nan 8.270 nan 0.000 0.389 22 P HA -0.064 nan 4.420 nan 0.000 0.237 22 P C 0.618 177.774 177.300 -0.239 0.000 1.178 22 P CA 0.600 63.403 63.100 -0.495 0.000 0.766 22 P CB -0.208 31.336 31.700 -0.260 0.000 0.876 23 W N -2.444 118.951 121.300 0.158 0.000 3.256 23 W HA 0.337 4.997 4.660 0.000 0.000 0.269 23 W C 0.276 176.893 176.519 0.163 0.000 1.310 23 W CA -1.046 56.374 57.345 0.124 0.000 1.673 23 W CB -1.603 27.906 29.460 0.083 0.000 1.115 23 W HN -0.233 nan 8.180 nan 0.000 0.686 24 F N 3.023 122.969 119.950 -0.007 0.000 2.506 24 F HA 0.502 5.029 4.527 0.000 0.000 0.371 24 F C 0.367 176.277 175.800 0.182 0.000 1.078 24 F CA -0.938 57.136 58.000 0.124 0.000 1.195 24 F CB 0.474 39.488 39.000 0.022 0.000 1.099 24 F HN -0.029 nan 8.300 nan 0.000 0.548 25 A N 5.403 127.961 122.820 -0.437 0.000 2.304 25 A HA 0.806 5.126 4.320 0.000 0.000 0.323 25 A C -0.947 176.363 177.584 -0.457 0.000 1.195 25 A CA -0.382 51.512 52.037 -0.238 0.000 0.826 25 A CB 0.724 19.672 19.000 -0.086 0.000 1.184 25 A HN 1.074 nan 8.150 nan 0.000 0.496 26 A N 3.008 125.869 122.820 0.069 0.000 2.258 26 A HA 0.668 4.988 4.320 0.000 0.000 0.316 26 A C -0.493 177.342 177.584 0.418 0.000 1.279 26 A CA -0.334 51.931 52.037 0.380 0.000 0.876 26 A CB -0.028 19.454 19.000 0.802 0.000 1.170 26 A HN 0.725 nan 8.150 nan 0.000 0.520 27 I N 3.054 123.690 120.570 0.110 0.000 2.339 27 I HA 0.380 4.550 4.170 0.000 0.000 0.290 27 I C -0.789 175.284 176.117 -0.073 0.000 0.994 27 I CA -0.294 61.070 61.300 0.106 0.000 1.191 27 I CB 0.748 38.791 38.000 0.072 0.000 1.343 27 I HN 0.665 nan 8.210 nan 0.000 0.458 28 Y N 4.647 125.056 120.300 0.182 0.000 2.602 28 Y HA 0.664 5.214 4.550 0.000 0.000 0.330 28 Y C 0.139 176.074 175.900 0.059 0.000 1.114 28 Y CA -1.006 57.166 58.100 0.120 0.000 1.182 28 Y CB 1.633 40.194 38.460 0.169 0.000 1.305 28 Y HN 0.400 nan 8.280 nan 0.000 0.502 29 R N 1.192 121.705 120.500 0.023 0.000 2.476 29 R HA 0.392 4.732 4.340 0.000 0.000 0.305 29 R C -1.046 174.976 176.300 -0.462 0.000 0.965 29 R CA -0.830 55.053 56.100 -0.362 0.000 0.867 29 R CB 1.121 31.099 30.300 -0.538 0.000 1.176 29 R HN 0.712 nan 8.270 nan 0.000 0.447 30 R N 2.436 122.706 120.500 -0.383 0.000 2.489 30 R HA 0.070 4.410 4.340 0.000 0.000 0.287 30 R C 0.045 176.113 176.300 -0.388 0.000 1.053 30 R CA 0.456 56.382 56.100 -0.290 0.000 1.036 30 R CB 0.666 30.868 30.300 -0.163 0.000 0.966 30 R HN 0.692 nan 8.270 nan 0.000 0.432 31 H N 1.089 120.098 119.070 -0.102 0.000 4.373 31 H HA 0.256 4.812 4.556 0.000 0.000 0.135 31 H C 1.351 176.635 175.328 -0.073 0.000 1.480 31 H CA -0.433 55.547 56.048 -0.113 0.000 1.286 31 H CB 0.508 30.213 29.762 -0.095 0.000 1.282 31 H HN 0.293 nan 8.280 nan 0.000 0.482 32 R N -0.178 120.391 120.500 0.115 0.000 2.103 32 R HA 0.353 4.693 4.340 0.000 0.000 0.212 32 R C 0.716 177.031 176.300 0.025 0.000 1.107 32 R CA 0.903 57.031 56.100 0.047 0.000 1.025 32 R CB 0.315 30.625 30.300 0.018 0.000 0.929 32 R HN 0.654 nan 8.270 nan 0.000 0.456 33 G N -1.065 107.748 108.800 0.021 0.000 2.591 33 G HA2 0.304 4.264 3.960 0.000 0.000 0.104 33 G HA3 0.304 4.264 3.960 0.000 0.000 0.104 33 G C -1.342 173.569 174.900 0.018 0.000 1.097 33 G CA -0.227 44.891 45.100 0.031 0.000 1.076 33 G HN 0.455 nan 8.290 nan 0.000 0.485 34 G N -1.469 107.342 108.800 0.017 0.000 2.711 34 G HA2 0.601 4.561 3.960 0.000 0.000 0.288 34 G HA3 0.601 4.561 3.960 0.000 0.000 0.288 34 G C 0.135 175.048 174.900 0.021 0.000 1.451 34 G CA 1.007 46.125 45.100 0.029 0.000 1.186 34 G HN 2.085 nan 8.290 nan 0.000 0.560 35 S N -0.332 115.392 115.700 0.040 0.000 3.807 35 S HA -0.205 4.265 4.470 0.000 0.000 0.304 35 S C 0.304 174.970 174.600 0.110 0.000 1.152 35 S CA 0.505 58.763 58.200 0.096 0.000 0.852 35 S CB -1.920 61.345 63.200 0.107 0.000 0.924 35 S HN 2.178 nan 8.310 nan 0.000 0.545 36 V N 1.593 121.540 119.914 0.054 0.000 2.488 36 V HA 0.841 4.961 4.120 0.000 0.000 0.277 36 V C 0.507 176.701 176.094 0.167 0.000 1.046 36 V CA 0.386 62.711 62.300 0.043 0.000 0.986 36 V CB 1.106 32.944 31.823 0.024 0.000 0.989 36 V HN 0.733 nan 8.190 nan 0.000 0.475 37 T N 2.514 117.156 114.554 0.146 0.000 2.856 37 T HA 0.520 4.870 4.350 0.000 0.000 0.283 37 T C -0.623 174.179 174.700 0.170 0.000 1.008 37 T CA -0.537 61.691 62.100 0.214 0.000 0.997 37 T CB 1.351 70.366 68.868 0.246 0.000 0.992 37 T HN 0.730 nan 8.240 nan 0.000 0.454 38 Y N 2.530 122.763 120.300 -0.111 0.000 2.597 38 Y HA 0.321 4.871 4.550 0.000 0.000 0.336 38 Y C 0.625 176.344 175.900 -0.302 0.000 1.216 38 Y CA -0.019 57.761 58.100 -0.534 0.000 1.463 38 Y CB 0.420 38.496 38.460 -0.640 0.000 1.303 38 Y HN 0.538 nan 8.280 nan 0.000 0.576 39 V N 2.955 122.342 119.914 -0.878 0.000 3.001 39 V HA 0.141 4.261 4.120 0.000 0.000 0.228 39 V C 0.003 175.616 176.094 -0.802 0.000 1.204 39 V CA 0.403 62.359 62.300 -0.573 0.000 1.247 39 V CB 0.566 32.264 31.823 -0.209 0.000 1.093 39 V HN 0.793 nan 8.190 nan 0.000 0.504 40 c N -0.784 117.203 118.600 -1.022 0.000 3.285 40 c HA 0.685 5.255 4.570 0.000 0.000 0.325 40 c C 0.618 174.479 174.090 -0.383 0.000 1.304 40 c CA -0.743 55.214 56.329 -0.620 0.000 1.319 40 c CB 0.983 43.175 42.510 -0.529 0.000 1.640 40 c HN 0.610 nan 8.230 nan 0.000 0.477 41 G N 0.354 109.158 108.800 0.007 0.000 2.634 41 G HA2 0.573 4.533 3.960 0.000 0.000 0.255 41 G HA3 0.573 4.533 3.960 0.000 0.000 0.255 41 G C 0.096 174.933 174.900 -0.104 0.000 1.205 41 G CA 0.651 45.789 45.100 0.063 0.000 0.884 41 G HN 1.352 nan 8.290 nan 0.000 0.549 42 G N -1.697 106.947 108.800 -0.261 0.000 2.721 42 G HA2 0.597 4.557 3.960 0.000 0.000 0.296 42 G HA3 0.597 4.557 3.960 0.000 0.000 0.296 42 G C -1.306 173.558 174.900 -0.060 0.000 1.383 42 G CA -0.335 44.704 45.100 -0.102 0.000 0.788 42 G HN 0.929 nan 8.290 nan 0.000 0.500 43 S N -0.455 115.272 115.700 0.045 0.000 2.572 43 S HA 0.432 4.902 4.470 0.000 0.000 0.274 43 S C -0.721 173.936 174.600 0.095 0.000 1.150 43 S CA -0.539 57.748 58.200 0.145 0.000 0.944 43 S CB 1.600 64.889 63.200 0.148 0.000 1.071 43 S HN 0.600 nan 8.310 nan 0.000 0.479 44 L N 4.220 125.515 121.223 0.120 0.000 2.410 44 L HA 0.177 4.517 4.340 0.000 0.000 0.273 44 L C 0.381 177.244 176.870 -0.012 0.000 1.144 44 L CA -0.059 54.795 54.840 0.024 0.000 0.863 44 L CB 0.718 42.774 42.059 -0.005 0.000 1.140 44 L HN 0.756 nan 8.230 nan 0.000 0.463 45 M N 2.089 121.673 119.600 -0.026 0.000 2.557 45 M HA 0.076 4.556 4.480 0.000 0.000 0.262 45 M C 0.735 176.987 176.300 -0.081 0.000 1.168 45 M CA 0.717 56.002 55.300 -0.024 0.000 1.194 45 M CB -0.311 32.321 32.600 0.053 0.000 1.311 45 M HN 0.698 nan 8.290 nan 0.000 0.489 46 S N -1.433 114.214 115.700 -0.088 0.000 2.615 46 S HA 0.507 4.977 4.470 0.000 0.000 0.269 46 S C -2.497 171.992 174.600 -0.184 0.000 1.161 46 S CA -0.977 57.155 58.200 -0.114 0.000 0.817 46 S CB 1.236 64.475 63.200 0.065 0.000 1.131 46 S HN -0.036 nan 8.310 nan 0.000 0.467 47 P HA 0.048 nan 4.420 nan 0.000 0.223 47 P C 0.683 177.904 177.300 -0.132 0.000 1.144 47 P CA 0.913 63.984 63.100 -0.049 0.000 0.783 47 P CB -0.485 31.352 31.700 0.229 0.000 0.771 48 c N -4.226 114.298 118.600 -0.128 0.000 3.336 48 c HA 0.314 4.884 4.570 0.000 0.000 0.291 48 c C 0.262 173.987 174.090 -0.608 0.000 1.363 48 c CA -0.618 55.502 56.329 -0.348 0.000 1.737 48 c CB -1.358 40.951 42.510 -0.336 0.000 2.274 48 c HN 0.160 nan 8.230 nan 0.000 0.663 49 W N 0.573 121.775 121.300 -0.164 0.000 2.619 49 W HA 0.620 5.280 4.660 0.000 0.000 0.327 49 W C -0.720 175.716 176.519 -0.138 0.000 1.027 49 W CA -0.441 56.819 57.345 -0.142 0.000 1.233 49 W CB 1.037 30.429 29.460 -0.114 0.000 1.370 49 W HN -0.286 nan 8.180 nan 0.000 0.453 50 V N 5.417 125.371 119.914 0.067 0.000 2.532 50 V HA 0.462 4.582 4.120 0.000 0.000 0.295 50 V C -0.236 175.922 176.094 0.108 0.000 1.041 50 V CA -1.082 61.243 62.300 0.042 0.000 0.926 50 V CB 1.810 33.610 31.823 -0.038 0.000 0.992 50 V HN 0.489 nan 8.190 nan 0.000 0.457 51 I N 3.020 123.648 120.570 0.097 0.000 2.441 51 I HA 0.639 4.809 4.170 0.000 0.000 0.295 51 I C 0.109 176.282 176.117 0.093 0.000 0.994 51 I CA 0.476 61.846 61.300 0.117 0.000 1.144 51 I CB 1.884 39.954 38.000 0.117 0.000 1.314 51 I HN 0.779 nan 8.210 nan 0.000 0.445 52 S N 4.613 120.379 115.700 0.110 0.000 3.359 52 S HA 0.860 5.330 4.470 0.000 0.000 0.323 52 S C -1.258 173.365 174.600 0.039 0.000 1.143 52 S CA -0.292 57.960 58.200 0.087 0.000 0.989 52 S CB 1.502 64.810 63.200 0.181 0.000 1.375 52 S HN 0.717 nan 8.310 nan 0.000 0.728 53 A N 0.970 123.758 122.820 -0.054 0.000 2.331 53 A HA 0.582 4.902 4.320 0.000 0.000 0.320 53 A C 0.867 178.328 177.584 -0.206 0.000 1.138 53 A CA 0.240 52.189 52.037 -0.146 0.000 0.790 53 A CB 0.897 19.765 19.000 -0.220 0.000 1.206 53 A HN 0.870 nan 8.150 nan 0.000 0.470 54 T N 0.458 114.933 114.554 -0.131 0.000 2.803 54 T HA -0.245 4.105 4.350 0.000 0.000 0.269 54 T C 1.580 176.065 174.700 -0.360 0.000 1.052 54 T CA 2.372 64.377 62.100 -0.159 0.000 1.136 54 T CB -0.711 68.015 68.868 -0.237 0.000 0.864 54 T HN 0.860 nan 8.240 nan 0.000 0.467 55 H N -0.845 117.987 119.070 -0.397 0.000 2.521 55 H HA -0.001 4.555 4.556 0.000 0.000 0.286 55 H C 2.145 177.318 175.328 -0.257 0.000 1.034 55 H CA 1.127 56.997 56.048 -0.298 0.000 1.278 55 H CB -1.061 28.724 29.762 0.039 0.000 1.386 55 H HN 0.482 nan 8.280 nan 0.000 0.567 56 c N 0.439 118.531 118.600 -0.846 0.000 2.419 56 c HA -0.062 4.508 4.570 0.000 0.000 0.281 56 c C 1.702 175.336 174.090 -0.761 0.000 1.336 56 c CA 0.659 56.399 56.329 -0.982 0.000 1.770 56 c CB -1.258 40.254 42.510 -1.662 0.000 1.929 56 c HN 0.536 nan 8.230 nan 0.000 0.509 57 F N -1.704 118.179 119.950 -0.110 0.000 2.767 57 F HA 0.324 4.851 4.527 0.000 0.000 0.323 57 F C 1.615 177.442 175.800 0.045 0.000 1.091 57 F CA -0.503 57.486 58.000 -0.017 0.000 1.192 57 F CB -0.707 38.185 39.000 -0.179 0.000 1.056 57 F HN -0.046 nan 8.300 nan 0.000 0.571 58 I N 0.716 121.345 120.570 0.097 0.000 2.315 58 I HA -0.288 3.882 4.170 0.000 0.000 0.251 58 I C 1.535 177.712 176.117 0.099 0.000 1.125 58 I CA 1.821 63.160 61.300 0.065 0.000 1.392 58 I CB -0.084 37.913 38.000 -0.005 0.000 1.065 58 I HN -0.027 nan 8.210 nan 0.000 0.424 59 D N -1.942 118.540 120.400 0.138 0.000 2.366 59 D HA 0.052 4.692 4.640 0.000 0.000 0.205 59 D C -0.243 176.153 176.300 0.161 0.000 1.022 59 D CA 0.606 54.689 54.000 0.137 0.000 0.868 59 D CB 0.341 41.246 40.800 0.175 0.000 0.953 59 D HN 0.241 nan 8.370 nan 0.000 0.514 60 Y N 0.585 120.981 120.300 0.160 0.000 2.662 60 Y HA 0.238 4.788 4.550 0.000 0.000 0.358 60 Y C -1.878 174.179 175.900 0.263 0.000 1.041 60 Y CA -1.628 56.575 58.100 0.171 0.000 1.184 60 Y CB 1.870 40.395 38.460 0.107 0.000 1.114 60 Y HN -0.111 nan 8.280 nan 0.000 0.650 61 P HA -0.056 nan 4.420 nan 0.000 0.249 61 P C -0.134 177.276 177.300 0.183 0.000 1.241 61 P CA 0.424 63.633 63.100 0.182 0.000 0.781 61 P CB 0.183 31.932 31.700 0.082 0.000 1.088 62 K N 2.016 122.554 120.400 0.229 0.000 2.292 62 K HA 0.050 4.370 4.320 0.000 0.000 0.290 62 K C 1.732 178.489 176.600 0.263 0.000 1.083 62 K CA -0.280 56.120 56.287 0.188 0.000 0.918 62 K CB 0.543 33.147 32.500 0.173 0.000 1.089 62 K HN 0.028 nan 8.250 nan 0.000 0.473 63 K N 2.402 122.908 120.400 0.176 0.000 2.160 63 K HA -0.228 4.092 4.320 0.000 0.000 0.206 63 K C 0.404 177.109 176.600 0.176 0.000 1.047 63 K CA 1.735 58.123 56.287 0.169 0.000 0.930 63 K CB 0.090 32.603 32.500 0.022 0.000 0.720 63 K HN 0.431 nan 8.250 nan 0.000 0.450 64 E N 1.247 121.506 120.200 0.098 0.000 2.338 64 E HA -0.109 4.241 4.350 0.000 0.000 0.197 64 E C 1.096 177.703 176.600 0.011 0.000 1.007 64 E CA 1.080 57.508 56.400 0.046 0.000 0.849 64 E CB -0.044 29.673 29.700 0.029 0.000 0.774 64 E HN 0.401 nan 8.360 nan 0.000 0.506 65 D N -0.676 119.711 120.400 -0.021 0.000 2.347 65 D HA -0.051 4.589 4.640 0.000 0.000 0.215 65 D C -0.313 175.775 176.300 -0.352 0.000 0.976 65 D CA 0.609 54.475 54.000 -0.224 0.000 0.884 65 D CB 0.068 40.657 40.800 -0.351 0.000 0.915 65 D HN 0.223 nan 8.370 nan 0.000 0.526 66 Y N -0.071 120.221 120.300 -0.014 0.000 2.376 66 Y HA 0.376 4.926 4.550 0.000 0.000 0.325 66 Y C 0.512 176.406 175.900 -0.010 0.000 1.199 66 Y CA -0.821 57.277 58.100 -0.003 0.000 1.206 66 Y CB 1.444 39.898 38.460 -0.010 0.000 1.229 66 Y HN -0.266 nan 8.280 nan 0.000 0.480 67 I N 3.171 123.866 120.570 0.208 0.000 2.478 67 I HA 0.246 4.416 4.170 0.000 0.000 0.287 67 I C -0.971 175.243 176.117 0.161 0.000 1.042 67 I CA -0.764 60.590 61.300 0.089 0.000 1.067 67 I CB 1.476 39.491 38.000 0.026 0.000 1.233 67 I HN 0.330 nan 8.210 nan 0.000 0.431 68 V N 7.892 127.848 119.914 0.070 0.000 2.435 68 V HA 0.549 4.669 4.120 0.000 0.000 0.290 68 V C -1.472 174.669 176.094 0.077 0.000 1.030 68 V CA -0.212 62.177 62.300 0.148 0.000 0.881 68 V CB 1.638 33.532 31.823 0.119 0.000 0.983 68 V HN 0.514 nan 8.190 nan 0.000 0.445 69 Y N 5.982 126.467 120.300 0.308 0.000 2.360 69 Y HA 0.739 5.289 4.550 0.000 0.000 0.337 69 Y C -0.127 175.951 175.900 0.296 0.000 1.039 69 Y CA -0.749 57.521 58.100 0.283 0.000 1.109 69 Y CB 1.909 40.517 38.460 0.246 0.000 1.201 69 Y HN 0.502 nan 8.280 nan 0.000 0.458 70 L N 1.415 122.928 121.223 0.485 0.000 2.354 70 L HA 0.607 4.947 4.340 0.000 0.000 0.269 70 L C 0.696 177.770 176.870 0.339 0.000 1.005 70 L CA -0.574 54.496 54.840 0.383 0.000 0.819 70 L CB 1.533 43.836 42.059 0.406 0.000 1.311 70 L HN 0.812 nan 8.230 nan 0.000 0.423 71 G N 1.901 110.861 108.800 0.267 0.000 2.198 71 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 71 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 71 G C 0.364 175.382 174.900 0.196 0.000 1.025 71 G CA 0.690 45.911 45.100 0.200 0.000 0.769 71 G HN 0.687 nan 8.290 nan 0.000 0.507 72 R N -0.649 120.010 120.500 0.265 0.000 2.445 72 R HA 0.634 4.974 4.340 0.000 0.000 0.308 72 R C 1.063 177.546 176.300 0.305 0.000 0.961 72 R CA -0.008 56.236 56.100 0.240 0.000 0.862 72 R CB 1.085 31.517 30.300 0.220 0.000 1.144 72 R HN 0.321 nan 8.270 nan 0.000 0.447 73 S N 3.205 119.043 115.700 0.229 0.000 2.666 73 S HA 0.338 4.808 4.470 0.000 0.000 0.239 73 S C 0.252 175.059 174.600 0.345 0.000 1.031 73 S CA -0.629 57.699 58.200 0.214 0.000 1.015 73 S CB 0.374 63.611 63.200 0.062 0.000 0.981 73 S HN 0.528 nan 8.310 nan 0.000 0.547 74 R N 0.927 121.612 120.500 0.309 0.000 2.514 74 R HA 0.425 4.765 4.340 0.000 0.000 0.301 74 R C 0.379 176.647 176.300 -0.053 0.000 0.962 74 R CA -0.670 55.538 56.100 0.180 0.000 0.882 74 R CB 1.651 31.969 30.300 0.031 0.000 1.143 74 R HN 0.112 nan 8.270 nan 0.000 0.452 75 L N 3.212 124.239 121.223 -0.326 0.000 2.017 75 L HA -0.155 4.185 4.340 0.000 0.000 0.208 75 L C 0.607 177.328 176.870 -0.249 0.000 1.073 75 L CA 2.295 56.707 54.840 -0.712 0.000 0.745 75 L CB -0.128 41.558 42.059 -0.621 0.000 0.894 75 L HN 0.679 nan 8.230 nan 0.000 0.432 76 N N -2.273 116.337 118.700 -0.149 0.000 2.159 76 N HA 0.145 4.885 4.740 0.000 0.000 0.217 76 N C -0.463 174.977 175.510 -0.117 0.000 1.223 76 N CA 0.370 53.361 53.050 -0.099 0.000 0.896 76 N CB 0.650 39.108 38.487 -0.047 0.000 1.064 76 N HN 0.305 nan 8.380 nan 0.000 0.518 77 S N -0.899 114.726 115.700 -0.125 0.000 2.704 77 S HA 0.458 4.928 4.470 0.000 0.000 0.296 77 S C -0.891 173.623 174.600 -0.144 0.000 1.138 77 S CA -1.065 57.066 58.200 -0.116 0.000 0.875 77 S CB 1.476 64.633 63.200 -0.071 0.000 1.151 77 S HN -0.051 nan 8.310 nan 0.000 0.500 78 N N 0.466 119.095 118.700 -0.118 0.000 2.463 78 N HA 0.429 5.169 4.740 0.000 0.000 0.270 78 N C -0.950 174.523 175.510 -0.061 0.000 1.205 78 N CA -0.098 52.883 53.050 -0.115 0.000 0.974 78 N CB 1.101 39.540 38.487 -0.081 0.000 1.197 78 N HN 0.624 nan 8.380 nan 0.000 0.504 79 T N 1.573 116.104 114.554 -0.038 0.000 2.840 79 T HA 0.173 4.523 4.350 0.000 0.000 0.287 79 T C -0.579 174.128 174.700 0.012 0.000 0.991 79 T CA -0.690 61.410 62.100 0.000 0.000 0.964 79 T CB 1.255 70.141 68.868 0.030 0.000 0.954 79 T HN 0.287 nan 8.240 nan 0.000 0.438 80 Q N 1.353 121.158 119.800 0.009 0.000 2.308 80 Q HA 0.350 4.690 4.340 0.000 0.000 0.313 80 Q C 1.448 177.464 176.000 0.027 0.000 1.075 80 Q CA 1.496 57.306 55.803 0.012 0.000 0.995 80 Q CB -0.311 28.431 28.738 0.008 0.000 1.107 80 Q HN 1.084 nan 8.270 nan 0.000 0.380 81 G N 1.074 109.892 108.800 0.030 0.000 2.175 81 G HA2 -0.330 3.630 3.960 0.000 0.000 0.244 81 G HA3 -0.330 3.630 3.960 0.000 0.000 0.244 81 G C -0.021 174.923 174.900 0.073 0.000 0.982 81 G CA 0.155 45.282 45.100 0.045 0.000 0.641 81 G HN 0.783 nan 8.290 nan 0.000 0.527 82 E N 0.597 120.846 120.200 0.083 0.000 2.415 82 E HA 0.503 4.853 4.350 0.000 0.000 0.262 82 E C 0.047 176.727 176.600 0.133 0.000 1.038 82 E CA -0.143 56.342 56.400 0.142 0.000 0.921 82 E CB 0.516 30.302 29.700 0.142 0.000 0.950 82 E HN 0.134 nan 8.360 nan 0.000 0.438 83 M N 2.376 122.080 119.600 0.172 0.000 2.326 83 M HA 0.309 4.789 4.480 0.000 0.000 0.306 83 M C -0.679 175.439 176.300 -0.304 0.000 1.054 83 M CA -0.655 54.608 55.300 -0.062 0.000 0.922 83 M CB 1.744 34.359 32.600 0.026 0.000 1.632 83 M HN 0.615 nan 8.290 nan 0.000 0.436 84 K N 2.580 122.582 120.400 -0.664 0.000 2.206 84 K HA 0.757 5.077 4.320 0.000 0.000 0.264 84 K C -1.749 174.283 176.600 -0.947 0.000 0.967 84 K CA -0.167 55.662 56.287 -0.764 0.000 0.844 84 K CB 1.236 33.407 32.500 -0.548 0.000 1.099 84 K HN 0.445 nan 8.250 nan 0.000 0.441 85 F N 0.949 120.738 119.950 -0.269 0.000 2.620 85 F HA 0.425 4.952 4.527 0.000 0.000 0.320 85 F C 0.332 176.037 175.800 -0.158 0.000 1.069 85 F CA -0.907 56.993 58.000 -0.167 0.000 0.953 85 F CB 1.697 40.623 39.000 -0.124 0.000 1.322 85 F HN 0.364 nan 8.300 nan 0.000 0.479 86 E N 0.207 120.457 120.200 0.082 0.000 2.264 86 E HA 0.612 4.962 4.350 0.000 0.000 0.260 86 E C -1.409 175.190 176.600 -0.002 0.000 0.961 86 E CA -0.911 55.501 56.400 0.019 0.000 0.834 86 E CB 2.715 32.411 29.700 -0.007 0.000 1.230 86 E HN 0.232 nan 8.360 nan 0.000 0.412 87 V N 1.795 121.697 119.914 -0.020 0.000 2.334 87 V HA 0.126 4.246 4.120 0.000 0.000 0.281 87 V C 0.511 176.554 176.094 -0.085 0.000 1.016 87 V CA -0.194 62.055 62.300 -0.084 0.000 0.832 87 V CB 1.157 32.921 31.823 -0.100 0.000 0.999 87 V HN 0.662 nan 8.190 nan 0.000 0.439 88 E N 3.185 123.307 120.200 -0.130 0.000 2.452 88 E HA 0.184 4.534 4.350 0.000 0.000 0.197 88 E C -0.010 176.521 176.600 -0.116 0.000 1.022 88 E CA 0.295 56.632 56.400 -0.105 0.000 0.890 88 E CB 0.367 30.005 29.700 -0.103 0.000 0.918 88 E HN 0.705 nan 8.360 nan 0.000 0.496 89 N N -0.087 118.511 118.700 -0.170 0.000 2.454 89 N HA 0.297 5.037 4.740 0.000 0.000 0.291 89 N C -2.105 173.317 175.510 -0.148 0.000 1.079 89 N CA -0.556 52.414 53.050 -0.133 0.000 0.893 89 N CB 1.717 40.116 38.487 -0.147 0.000 1.512 89 N HN -0.068 nan 8.380 nan 0.000 0.497 90 L N 3.441 124.597 121.223 -0.112 0.000 2.342 90 L HA 0.674 5.014 4.340 0.000 0.000 0.276 90 L C -1.265 175.557 176.870 -0.080 0.000 0.997 90 L CA -0.900 53.833 54.840 -0.178 0.000 0.838 90 L CB 0.768 42.660 42.059 -0.279 0.000 1.224 90 L HN 0.581 nan 8.230 nan 0.000 0.416 91 I N 4.894 125.446 120.570 -0.031 0.000 2.378 91 I HA 0.612 4.782 4.170 0.000 0.000 0.291 91 I C -1.473 174.705 176.117 0.101 0.000 0.992 91 I CA -0.251 61.067 61.300 0.030 0.000 1.154 91 I CB 1.230 39.228 38.000 -0.002 0.000 1.315 91 I HN 0.507 nan 8.210 nan 0.000 0.448 92 L N 5.922 127.218 121.223 0.122 0.000 2.334 92 L HA 0.494 4.834 4.340 0.000 0.000 0.270 92 L C -0.301 176.715 176.870 0.243 0.000 1.018 92 L CA -1.067 53.870 54.840 0.163 0.000 0.811 92 L CB 1.274 43.391 42.059 0.097 0.000 1.271 92 L HN 0.652 nan 8.230 nan 0.000 0.443 93 H N 0.394 119.521 119.070 0.094 0.000 2.690 93 H HA 0.086 4.642 4.556 0.000 0.000 0.314 93 H C 0.331 175.739 175.328 0.133 0.000 1.069 93 H CA -0.078 55.990 56.048 0.033 0.000 1.436 93 H CB 1.065 30.610 29.762 -0.360 0.000 1.462 93 H HN 0.413 nan 8.280 nan 0.000 0.511 94 K N 2.393 122.929 120.400 0.226 0.000 2.504 94 K HA -0.037 4.283 4.320 0.000 0.000 0.195 94 K C 0.178 176.967 176.600 0.314 0.000 1.036 94 K CA 0.715 57.149 56.287 0.245 0.000 0.984 94 K CB 0.456 33.057 32.500 0.169 0.000 0.788 94 K HN 0.633 nan 8.250 nan 0.000 0.488 95 D N -0.776 119.948 120.400 0.540 0.000 2.402 95 D HA -0.040 4.600 4.640 0.000 0.000 0.216 95 D C -0.432 175.970 176.300 0.169 0.000 1.128 95 D CA -0.206 53.977 54.000 0.305 0.000 0.833 95 D CB 0.012 40.979 40.800 0.279 0.000 0.971 95 D HN 0.133 nan 8.370 nan 0.000 0.503 96 Y N 2.120 122.489 120.300 0.115 0.000 2.578 96 Y HA 0.191 4.741 4.550 0.000 0.000 0.339 96 Y C 0.231 176.161 175.900 0.050 0.000 1.231 96 Y CA 0.112 58.243 58.100 0.053 0.000 1.461 96 Y CB 0.635 39.142 38.460 0.079 0.000 1.323 96 Y HN -0.158 nan 8.280 nan 0.000 0.590 97 S N 3.888 118.984 115.700 -1.008 0.000 2.552 97 S HA 0.867 5.337 4.470 0.000 0.000 0.272 97 S C -1.754 172.353 174.600 -0.822 0.000 1.150 97 S CA -0.114 57.670 58.200 -0.693 0.000 0.849 97 S CB 0.810 63.812 63.200 -0.331 0.000 1.113 97 S HN 1.438 nan 8.310 nan 0.000 0.458 98 A N 2.188 124.683 122.820 -0.542 0.000 2.587 98 A HA 0.791 5.111 4.320 0.000 0.000 0.293 98 A C -0.866 176.526 177.584 -0.321 0.000 1.087 98 A CA -0.468 51.279 52.037 -0.483 0.000 0.692 98 A CB 1.295 19.879 19.000 -0.694 0.000 1.291 98 A HN 0.929 nan 8.150 nan 0.000 0.407 99 D N -0.661 119.544 120.400 -0.326 0.000 2.424 99 D HA 0.337 4.977 4.640 0.000 0.000 0.239 99 D C 1.303 177.444 176.300 -0.265 0.000 1.246 99 D CA 0.939 54.792 54.000 -0.244 0.000 1.129 99 D CB -0.732 39.956 40.800 -0.188 0.000 1.199 99 D HN 0.547 nan 8.370 nan 0.000 0.584 100 T N -2.796 111.633 114.554 -0.209 0.000 3.067 100 T HA 0.140 4.490 4.350 0.000 0.000 0.261 100 T C 1.566 176.146 174.700 -0.200 0.000 1.110 100 T CA 0.359 62.357 62.100 -0.169 0.000 1.113 100 T CB -0.103 68.704 68.868 -0.103 0.000 0.917 100 T HN 0.281 nan 8.240 nan 0.000 0.499 101 L N -0.555 120.481 121.223 -0.311 0.000 2.666 101 L HA 0.624 4.964 4.340 0.000 0.000 0.184 101 L C 1.034 177.440 176.870 -0.773 0.000 1.092 101 L CA 0.143 54.758 54.840 -0.375 0.000 0.857 101 L CB 0.115 41.978 42.059 -0.327 0.000 1.281 101 L HN 0.314 nan 8.230 nan 0.000 0.489 102 A N -0.352 121.793 122.820 -1.125 0.000 2.304 102 A HA 0.460 4.780 4.320 0.000 0.000 0.301 102 A C -1.014 175.881 177.584 -1.147 0.000 1.132 102 A CA -0.255 50.635 52.037 -1.912 0.000 0.819 102 A CB 0.212 18.256 19.000 -1.592 0.000 1.094 102 A HN 0.424 nan 8.150 nan 0.000 0.492 103 H N 1.644 120.060 119.070 -1.089 0.000 2.489 103 H HA 0.348 4.904 4.556 0.000 0.000 0.343 103 H C -0.818 174.250 175.328 -0.434 0.000 1.086 103 H CA -0.461 55.309 56.048 -0.463 0.000 1.198 103 H CB 1.149 30.882 29.762 -0.048 0.000 1.490 103 H HN 0.750 nan 8.280 nan 0.000 0.504 104 H N 2.206 121.181 119.070 -0.160 0.000 2.499 104 H HA 0.081 4.637 4.556 0.000 0.000 0.340 104 H C 0.350 175.654 175.328 -0.040 0.000 1.148 104 H CA -0.780 55.230 56.048 -0.064 0.000 1.215 104 H CB 1.396 31.085 29.762 -0.123 0.000 1.529 104 H HN 0.694 nan 8.280 nan 0.000 0.510 105 N N 1.641 120.410 118.700 0.116 0.000 2.740 105 N HA -0.187 4.553 4.740 0.000 0.000 0.248 105 N C -0.559 174.869 175.510 -0.136 0.000 1.062 105 N CA 0.680 53.673 53.050 -0.095 0.000 0.704 105 N CB -0.981 37.298 38.487 -0.346 0.000 0.968 105 N HN 0.650 nan 8.380 nan 0.000 0.547 106 D N 1.101 121.485 120.400 -0.027 0.000 2.619 106 D HA 0.420 5.060 4.640 0.000 0.000 0.224 106 D C -0.084 176.122 176.300 -0.156 0.000 1.133 106 D CA 0.006 54.060 54.000 0.091 0.000 1.017 106 D CB -0.249 40.699 40.800 0.247 0.000 1.077 106 D HN 0.466 nan 8.370 nan 0.000 0.503 107 I N 0.970 121.360 120.570 -0.301 0.000 2.692 107 I HA 0.632 4.802 4.170 0.000 0.000 0.293 107 I C -1.660 174.323 176.117 -0.223 0.000 1.200 107 I CA -0.559 60.504 61.300 -0.394 0.000 1.036 107 I CB 1.688 39.154 38.000 -0.890 0.000 1.258 107 I HN 0.225 nan 8.210 nan 0.000 0.421 108 A N 7.219 130.056 122.820 0.028 0.000 2.556 108 A HA 0.876 5.196 4.320 0.000 0.000 0.294 108 A C -2.070 175.687 177.584 0.289 0.000 1.091 108 A CA -0.544 51.633 52.037 0.233 0.000 0.704 108 A CB 1.883 21.015 19.000 0.220 0.000 1.300 108 A HN 0.621 nan 8.150 nan 0.000 0.406 109 L N 0.844 122.229 121.223 0.270 0.000 2.386 109 L HA 0.610 4.950 4.340 0.000 0.000 0.271 109 L C -1.574 175.368 176.870 0.120 0.000 0.993 109 L CA -0.700 54.272 54.840 0.219 0.000 0.819 109 L CB 1.971 44.131 42.059 0.169 0.000 1.294 109 L HN 0.572 nan 8.230 nan 0.000 0.414 110 L N 3.690 124.955 121.223 0.071 0.000 2.349 110 L HA 0.445 4.785 4.340 0.000 0.000 0.278 110 L C -0.211 176.471 176.870 -0.315 0.000 0.996 110 L CA -0.297 54.450 54.840 -0.154 0.000 0.825 110 L CB 1.573 43.478 42.059 -0.256 0.000 1.243 110 L HN 0.377 nan 8.230 nan 0.000 0.412 111 K N 4.378 124.408 120.400 -0.617 0.000 2.276 111 K HA 0.608 4.928 4.320 0.000 0.000 0.285 111 K C -0.470 175.782 176.600 -0.579 0.000 1.062 111 K CA -0.426 55.220 56.287 -1.068 0.000 0.918 111 K CB 0.651 32.345 32.500 -1.343 0.000 1.055 111 K HN 0.673 nan 8.250 nan 0.000 0.477 112 I N 0.524 120.776 120.570 -0.530 0.000 2.676 112 I HA 0.640 4.810 4.170 0.000 0.000 0.309 112 I C -0.518 175.448 176.117 -0.251 0.000 0.990 112 I CA -0.957 60.136 61.300 -0.344 0.000 1.168 112 I CB 1.741 39.491 38.000 -0.417 0.000 1.343 112 I HN 0.564 nan 8.210 nan 0.000 0.482 113 R N 2.295 122.780 120.500 -0.025 0.000 2.736 113 R HA 0.321 4.661 4.340 0.000 0.000 0.250 113 R C -1.322 175.109 176.300 0.217 0.000 1.098 113 R CA -0.302 55.845 56.100 0.078 0.000 0.978 113 R CB 1.906 32.187 30.300 -0.032 0.000 1.263 113 R HN 1.063 nan 8.270 nan 0.000 0.460 114 S N 1.837 117.676 115.700 0.231 0.000 2.672 114 S HA 0.183 4.653 4.470 0.000 0.000 0.276 114 S C 1.085 175.677 174.600 -0.014 0.000 1.207 114 S CA -0.614 57.610 58.200 0.040 0.000 1.002 114 S CB 1.869 65.003 63.200 -0.110 0.000 0.998 114 S HN 0.810 nan 8.310 nan 0.000 0.542 115 K N 0.489 120.852 120.400 -0.062 0.000 2.189 115 K HA -0.198 4.122 4.320 0.000 0.000 0.207 115 K C 0.645 177.225 176.600 -0.032 0.000 1.046 115 K CA 2.018 58.276 56.287 -0.048 0.000 0.928 115 K CB -0.260 32.202 32.500 -0.064 0.000 0.720 115 K HN 0.740 nan 8.250 nan 0.000 0.458 116 E N -0.809 119.372 120.200 -0.031 0.000 2.370 116 E HA 0.184 4.534 4.350 0.000 0.000 0.194 116 E C 0.404 177.004 176.600 -0.001 0.000 1.057 116 E CA 0.474 56.863 56.400 -0.018 0.000 1.011 116 E CB 0.703 30.390 29.700 -0.022 0.000 1.132 116 E HN 0.463 nan 8.360 nan 0.000 0.450 117 G N 1.415 110.218 108.800 0.005 0.000 2.233 117 G HA2 -0.337 3.623 3.960 0.000 0.000 0.270 117 G HA3 -0.337 3.623 3.960 0.000 0.000 0.270 117 G C 0.175 175.094 174.900 0.031 0.000 1.011 117 G CA 0.071 45.179 45.100 0.012 0.000 0.762 117 G HN 0.078 nan 8.290 nan 0.000 0.511 118 R N -0.900 119.637 120.500 0.062 0.000 2.486 118 R HA 0.567 4.907 4.340 0.000 0.000 0.286 118 R C 0.693 177.090 176.300 0.162 0.000 0.999 118 R CA -0.434 55.724 56.100 0.097 0.000 0.993 118 R CB 0.979 31.338 30.300 0.099 0.000 1.084 118 R HN 0.239 nan 8.270 nan 0.000 0.487 119 c N 0.812 119.481 118.600 0.115 0.000 2.574 119 c HA 0.549 5.119 4.570 0.000 0.000 0.335 119 c C 0.937 175.127 174.090 0.167 0.000 1.493 119 c CA -0.478 55.890 56.329 0.065 0.000 2.217 119 c CB 0.825 43.338 42.510 0.005 0.000 2.056 119 c HN 0.817 nan 8.230 nan 0.000 0.607 120 A N 0.766 123.595 122.820 0.015 0.000 2.445 120 A HA 0.393 4.713 4.320 0.000 0.000 0.242 120 A C -0.290 177.507 177.584 0.355 0.000 1.075 120 A CA 0.244 52.397 52.037 0.192 0.000 0.777 120 A CB 0.143 19.158 19.000 0.025 0.000 1.013 120 A HN 0.844 nan 8.150 nan 0.000 0.493 121 Q N 1.644 121.626 119.800 0.303 0.000 2.340 121 Q HA 0.392 4.732 4.340 0.000 0.000 0.268 121 Q C -2.482 173.445 176.000 -0.120 0.000 1.031 121 Q CA -1.982 53.846 55.803 0.042 0.000 0.804 121 Q CB 2.335 31.098 28.738 0.042 0.000 1.286 121 Q HN 0.608 nan 8.270 nan 0.000 0.448 122 P HA -0.009 nan 4.420 nan 0.000 0.268 122 P C -0.714 176.493 177.300 -0.154 0.000 1.208 122 P CA 0.236 62.990 63.100 -0.576 0.000 0.777 122 P CB 0.951 32.155 31.700 -0.827 0.000 0.875 123 S N 0.317 116.004 115.700 -0.022 0.000 2.655 123 S HA 0.275 4.745 4.470 0.000 0.000 0.266 123 S C 0.942 175.569 174.600 0.045 0.000 1.149 123 S CA -0.948 57.261 58.200 0.015 0.000 0.818 123 S CB 1.214 64.438 63.200 0.041 0.000 1.130 123 S HN 0.436 nan 8.310 nan 0.000 0.476 124 R N 0.087 120.608 120.500 0.034 0.000 2.170 124 R HA -0.105 4.235 4.340 0.000 0.000 0.242 124 R C 1.501 177.822 176.300 0.036 0.000 1.145 124 R CA 2.326 58.446 56.100 0.033 0.000 0.984 124 R CB -0.732 29.581 30.300 0.022 0.000 0.869 124 R HN 0.869 nan 8.270 nan 0.000 0.455 125 T N -3.325 111.260 114.554 0.053 0.000 3.003 125 T HA 0.328 4.678 4.350 0.000 0.000 0.261 125 T C 0.659 175.412 174.700 0.089 0.000 1.003 125 T CA -0.375 61.756 62.100 0.051 0.000 0.917 125 T CB 0.341 69.243 68.868 0.057 0.000 1.084 125 T HN 0.007 nan 8.240 nan 0.000 0.522 126 I N 1.495 122.152 120.570 0.146 0.000 2.466 126 I HA 0.686 4.856 4.170 0.000 0.000 0.289 126 I C -1.066 175.273 176.117 0.371 0.000 1.026 126 I CA -0.864 60.581 61.300 0.242 0.000 1.078 126 I CB 2.205 40.384 38.000 0.299 0.000 1.249 126 I HN -0.003 nan 8.210 nan 0.000 0.429 127 Q N 4.245 124.279 119.800 0.390 0.000 2.352 127 Q HA 0.381 4.721 4.340 0.000 0.000 0.270 127 Q C -0.652 175.543 176.000 0.325 0.000 1.006 127 Q CA -0.705 55.386 55.803 0.480 0.000 0.880 127 Q CB 1.849 30.824 28.738 0.394 0.000 1.392 127 Q HN 0.780 nan 8.270 nan 0.000 0.401 128 T N 0.551 115.147 114.554 0.070 0.000 2.734 128 T HA 0.566 4.916 4.350 0.000 0.000 0.314 128 T C 0.462 175.245 174.700 0.137 0.000 1.057 128 T CA -0.182 61.892 62.100 -0.043 0.000 1.047 128 T CB 0.117 68.833 68.868 -0.253 0.000 0.991 128 T HN 0.474 nan 8.240 nan 0.000 0.540 129 I N -1.381 119.169 120.570 -0.034 0.000 2.797 129 I HA 0.542 4.712 4.170 0.000 0.000 0.307 129 I C -0.204 175.797 176.117 -0.193 0.000 1.033 129 I CA -1.145 59.975 61.300 -0.301 0.000 1.071 129 I CB 1.192 38.867 38.000 -0.543 0.000 1.255 129 I HN 0.711 nan 8.210 nan 0.000 0.445 130 c N 3.532 122.004 118.600 -0.213 0.000 2.401 130 c HA 0.585 5.155 4.570 0.000 0.000 0.365 130 c C 0.310 174.332 174.090 -0.113 0.000 1.250 130 c CA -0.570 55.685 56.329 -0.124 0.000 2.131 130 c CB 0.294 42.746 42.510 -0.096 0.000 2.445 130 c HN 0.492 nan 8.230 nan 0.000 0.550 131 L N 3.648 124.830 121.223 -0.069 0.000 2.453 131 L HA 0.398 4.738 4.340 0.000 0.000 0.261 131 L C -1.699 175.150 176.870 -0.035 0.000 1.179 131 L CA -1.725 53.090 54.840 -0.042 0.000 0.813 131 L CB -0.398 41.646 42.059 -0.025 0.000 1.110 131 L HN 0.471 nan 8.230 nan 0.000 0.466 132 P HA 0.233 nan 4.420 nan 0.000 0.275 132 P C -0.706 176.587 177.300 -0.011 0.000 1.266 132 P CA -0.426 62.669 63.100 -0.008 0.000 0.793 132 P CB 0.622 32.331 31.700 0.015 0.000 1.074 133 S N -0.351 115.341 115.700 -0.013 0.000 2.722 133 S HA 0.468 4.938 4.470 0.000 0.000 0.292 133 S C -0.009 174.554 174.600 -0.061 0.000 1.135 133 S CA -0.478 57.704 58.200 -0.031 0.000 1.003 133 S CB 0.184 63.373 63.200 -0.019 0.000 1.067 133 S HN 0.332 nan 8.310 nan 0.000 0.546 134 M N 2.741 122.256 119.600 -0.142 0.000 2.501 134 M HA 0.118 4.598 4.480 0.000 0.000 0.363 134 M C -0.554 175.594 176.300 -0.253 0.000 1.708 134 M CA 1.338 56.412 55.300 -0.377 0.000 1.078 134 M CB -1.543 30.731 32.600 -0.543 0.000 2.107 134 M HN 0.826 nan 8.290 nan 0.000 0.466 135 Y N 0.001 120.317 120.300 0.026 0.000 2.951 135 Y HA -0.345 4.205 4.550 0.000 0.000 0.448 135 Y C 0.675 176.599 175.900 0.040 0.000 1.442 135 Y CA 0.592 58.707 58.100 0.024 0.000 2.051 135 Y CB -1.391 37.069 38.460 0.001 0.000 0.957 135 Y HN 0.776 nan 8.280 nan 0.000 0.456 136 N N 3.305 122.103 118.700 0.163 0.000 2.488 136 N HA 0.280 5.020 4.740 0.000 0.000 0.274 136 N C -1.006 174.552 175.510 0.080 0.000 1.111 136 N CA 0.364 53.476 53.050 0.104 0.000 0.974 136 N CB 1.680 40.207 38.487 0.067 0.000 1.089 136 N HN 0.237 nan 8.380 nan 0.000 0.465 137 D N 0.963 121.407 120.400 0.073 0.000 2.493 137 D HA 0.553 5.193 4.640 0.000 0.000 0.239 137 D C -2.458 173.862 176.300 0.032 0.000 1.049 137 D CA -1.366 52.666 54.000 0.053 0.000 1.008 137 D CB 1.716 42.556 40.800 0.067 0.000 1.398 137 D HN 0.319 nan 8.370 nan 0.000 0.513 138 P HA 0.121 nan 4.420 nan 0.000 0.270 138 P C -0.381 176.930 177.300 0.017 0.000 1.223 138 P CA -0.319 62.783 63.100 0.002 0.000 0.785 138 P CB 0.560 32.254 31.700 -0.010 0.000 0.923 139 Q N 1.245 121.035 119.800 -0.017 0.000 2.212 139 Q HA 0.333 4.673 4.340 0.000 0.000 0.238 139 Q C 0.255 176.238 176.000 -0.029 0.000 0.955 139 Q CA -0.651 55.125 55.803 -0.045 0.000 0.906 139 Q CB 0.108 28.748 28.738 -0.162 0.000 1.215 139 Q HN 0.458 nan 8.270 nan 0.000 0.478 140 F N -1.114 118.836 119.950 -0.000 0.000 2.539 140 F HA 0.384 4.911 4.527 0.000 0.000 0.340 140 F C 1.397 177.189 175.800 -0.014 0.000 1.185 140 F CA 0.324 58.321 58.000 -0.005 0.000 1.333 140 F CB -0.211 38.791 39.000 0.003 0.000 1.152 140 F HN 0.749 nan 8.300 nan 0.000 0.602 141 G N 0.379 109.286 108.800 0.178 0.000 2.267 141 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 141 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 141 G C 0.357 175.257 174.900 0.000 0.000 0.998 141 G CA 0.196 45.331 45.100 0.058 0.000 0.620 141 G HN 0.990 nan 8.290 nan 0.000 0.529 142 T N 2.073 116.621 114.554 -0.010 0.000 2.908 142 T HA 0.416 4.766 4.350 0.000 0.000 0.301 142 T C 0.628 175.314 174.700 -0.023 0.000 1.019 142 T CA 0.899 62.984 62.100 -0.024 0.000 1.152 142 T CB 1.164 70.016 68.868 -0.026 0.000 0.966 142 T HN 0.306 nan 8.240 nan 0.000 0.540 143 S N 2.234 117.917 115.700 -0.028 0.000 2.489 143 S HA 0.417 4.887 4.470 0.000 0.000 0.277 143 S C 0.077 174.656 174.600 -0.035 0.000 1.230 143 S CA -0.762 57.418 58.200 -0.032 0.000 1.053 143 S CB 0.045 63.228 63.200 -0.029 0.000 0.955 143 S HN 0.797 nan 8.310 nan 0.000 0.488 144 c N 2.615 121.186 118.600 -0.048 0.000 2.848 144 c HA 0.613 5.183 4.570 0.000 0.000 0.317 144 c C 0.119 174.182 174.090 -0.045 0.000 1.260 144 c CA -0.961 55.335 56.329 -0.056 0.000 1.656 144 c CB 1.465 43.914 42.510 -0.100 0.000 2.174 144 c HN 0.796 nan 8.230 nan 0.000 0.479 145 E N 1.373 121.561 120.200 -0.020 0.000 2.175 145 E HA 0.683 5.033 4.350 0.000 0.000 0.278 145 E C -0.847 175.763 176.600 0.016 0.000 0.969 145 E CA -0.232 56.176 56.400 0.014 0.000 0.796 145 E CB 0.688 30.431 29.700 0.073 0.000 1.104 145 E HN 0.575 nan 8.360 nan 0.000 0.395 146 I N 0.672 121.254 120.570 0.020 0.000 2.433 146 I HA 0.612 4.782 4.170 0.000 0.000 0.292 146 I C -0.359 175.782 176.117 0.040 0.000 1.001 146 I CA -0.720 60.618 61.300 0.063 0.000 1.119 146 I CB 2.097 40.158 38.000 0.102 0.000 1.289 146 I HN 0.301 nan 8.210 nan 0.000 0.438 147 T N 3.694 118.280 114.554 0.053 0.000 2.863 147 T HA 0.887 5.237 4.350 0.000 0.000 0.285 147 T C -0.344 174.267 174.700 -0.148 0.000 1.009 147 T CA -0.274 61.758 62.100 -0.113 0.000 0.989 147 T CB 1.541 70.273 68.868 -0.228 0.000 1.004 147 T HN 1.201 nan 8.240 nan 0.000 0.455 148 G N 2.004 110.603 108.800 -0.335 0.000 2.466 148 G HA2 0.466 4.426 3.960 0.000 0.000 0.291 148 G HA3 0.466 4.426 3.960 0.000 0.000 0.291 148 G C -0.996 173.740 174.900 -0.273 0.000 1.460 148 G CA -0.668 44.324 45.100 -0.180 0.000 0.791 148 G HN 0.544 nan 8.290 nan 0.000 0.505 149 F N 1.489 121.469 119.950 0.050 0.000 2.645 149 F HA 0.373 4.900 4.527 0.000 0.000 0.300 149 F C 1.767 177.666 175.800 0.164 0.000 1.115 149 F CA -0.057 57.926 58.000 -0.029 0.000 1.355 149 F CB 0.569 39.319 39.000 -0.417 0.000 1.026 149 F HN 0.597 nan 8.300 nan 0.000 0.536 150 G N 0.478 109.499 108.800 0.367 0.000 2.667 150 G HA2 0.101 4.061 3.960 0.000 0.000 0.250 150 G HA3 0.101 4.061 3.960 0.000 0.000 0.250 150 G C 0.074 175.154 174.900 0.301 0.000 1.212 150 G CA -0.660 44.692 45.100 0.419 0.000 0.874 150 G HN 0.119 nan 8.290 nan 0.000 0.561 151 K N -0.025 120.463 120.400 0.147 0.000 2.518 151 K HA -0.015 4.305 4.320 0.000 0.000 0.276 151 K C 0.948 177.531 176.600 -0.028 0.000 0.974 151 K CA 0.461 56.688 56.287 -0.101 0.000 0.986 151 K CB 0.859 33.227 32.500 -0.220 0.000 0.901 151 K HN 0.615 nan 8.250 nan 0.000 0.497 152 E N 0.812 120.980 120.200 -0.054 0.000 2.415 152 E HA -0.049 4.301 4.350 0.000 0.000 0.197 152 E C 0.100 176.670 176.600 -0.051 0.000 1.007 152 E CA 0.188 56.561 56.400 -0.044 0.000 0.890 152 E CB 0.269 29.951 29.700 -0.030 0.000 0.891 152 E HN 0.387 nan 8.360 nan 0.000 0.496 153 N N -0.481 118.181 118.700 -0.064 0.000 2.367 153 N HA -0.023 4.717 4.740 0.000 0.000 0.278 153 N C 0.385 175.857 175.510 -0.063 0.000 1.117 153 N CA -0.019 52.998 53.050 -0.054 0.000 0.867 153 N CB 1.755 40.207 38.487 -0.058 0.000 1.649 153 N HN -0.139 nan 8.380 nan 0.000 0.479 154 S N 0.859 116.536 115.700 -0.039 0.000 2.419 154 S HA -0.149 4.321 4.470 0.000 0.000 0.233 154 S C 1.399 175.977 174.600 -0.037 0.000 1.016 154 S CA 1.880 60.062 58.200 -0.031 0.000 0.974 154 S CB -0.819 62.377 63.200 -0.008 0.000 0.786 154 S HN 0.754 nan 8.310 nan 0.000 0.492 155 T N -1.637 112.893 114.554 -0.040 0.000 3.081 155 T HA 0.142 4.492 4.350 0.000 0.000 0.255 155 T C 0.122 174.791 174.700 -0.052 0.000 1.113 155 T CA -0.155 61.929 62.100 -0.027 0.000 1.082 155 T CB -0.549 68.309 68.868 -0.017 0.000 0.939 155 T HN 0.165 nan 8.240 nan 0.000 0.506 156 D N 2.092 122.419 120.400 -0.121 0.000 2.478 156 D HA 0.044 4.684 4.640 0.000 0.000 0.234 156 D C 0.759 176.954 176.300 -0.176 0.000 1.154 156 D CA 0.036 53.899 54.000 -0.229 0.000 0.874 156 D CB 0.433 41.079 40.800 -0.258 0.000 1.198 156 D HN 0.619 nan 8.370 nan 0.000 0.455 157 Y N -0.032 120.224 120.300 -0.072 0.000 2.478 157 Y HA 0.313 4.863 4.550 0.000 0.000 0.261 157 Y C 0.116 175.985 175.900 -0.051 0.000 1.127 157 Y CA -0.617 57.453 58.100 -0.050 0.000 1.288 157 Y CB 0.242 38.703 38.460 0.003 0.000 1.084 157 Y HN 0.063 nan 8.280 nan 0.000 0.530 158 L N 0.880 121.985 121.223 -0.197 0.000 2.344 158 L HA 0.385 4.725 4.340 0.000 0.000 0.272 158 L C -0.894 175.876 176.870 -0.166 0.000 1.035 158 L CA -1.613 53.197 54.840 -0.050 0.000 0.807 158 L CB 0.779 42.786 42.059 -0.087 0.000 1.237 158 L HN 0.128 nan 8.230 nan 0.000 0.442 159 Y N 2.150 122.484 120.300 0.057 0.000 2.487 159 Y HA 0.516 5.066 4.550 0.000 0.000 0.337 159 Y C -1.662 174.288 175.900 0.083 0.000 1.076 159 Y CA -2.054 56.091 58.100 0.076 0.000 1.115 159 Y CB 0.800 39.309 38.460 0.081 0.000 1.235 159 Y HN 0.487 nan 8.280 nan 0.000 0.468 160 P HA -0.003 nan 4.420 nan 0.000 0.269 160 P C -0.171 177.288 177.300 0.266 0.000 1.209 160 P CA -0.033 63.240 63.100 0.287 0.000 0.776 160 P CB 0.993 32.931 31.700 0.397 0.000 0.876 161 E N 0.544 120.840 120.200 0.161 0.000 2.385 161 E HA -0.045 4.305 4.350 0.000 0.000 0.194 161 E C 0.211 176.909 176.600 0.164 0.000 1.013 161 E CA 0.099 56.555 56.400 0.093 0.000 0.866 161 E CB 0.156 29.861 29.700 0.009 0.000 0.832 161 E HN 0.251 nan 8.360 nan 0.000 0.500 162 Q N 1.438 121.339 119.800 0.168 0.000 2.316 162 Q HA 0.306 4.646 4.340 0.000 0.000 0.264 162 Q C -1.145 175.023 176.000 0.280 0.000 0.987 162 Q CA -0.998 54.901 55.803 0.161 0.000 0.852 162 Q CB 1.691 30.324 28.738 -0.174 0.000 1.287 162 Q HN 0.248 nan 8.270 nan 0.000 0.448 163 L N 3.166 124.382 121.223 -0.013 0.000 2.593 163 L HA 0.020 4.360 4.340 0.000 0.000 0.287 163 L C -0.467 176.281 176.870 -0.203 0.000 1.243 163 L CA 1.324 55.818 54.840 -0.576 0.000 0.890 163 L CB 0.223 41.841 42.059 -0.734 0.000 1.134 163 L HN 0.571 nan 8.230 nan 0.000 0.502 164 K N 6.348 126.571 120.400 -0.295 0.000 2.238 164 K HA 0.700 5.020 4.320 0.000 0.000 0.239 164 K C -0.614 175.831 176.600 -0.259 0.000 0.987 164 K CA -0.845 55.295 56.287 -0.245 0.000 0.857 164 K CB 2.014 34.354 32.500 -0.267 0.000 1.154 164 K HN 0.737 nan 8.250 nan 0.000 0.439 165 M N -0.361 119.120 119.600 -0.198 0.000 2.569 165 M HA 0.497 4.977 4.480 0.000 0.000 0.279 165 M C -1.547 174.690 176.300 -0.105 0.000 1.253 165 M CA -0.321 54.896 55.300 -0.139 0.000 0.867 165 M CB 2.548 35.078 32.600 -0.117 0.000 1.727 165 M HN 0.608 nan 8.290 nan 0.000 0.467 166 T N 0.885 115.402 114.554 -0.062 0.000 2.731 166 T HA 0.760 5.110 4.350 0.000 0.000 0.300 166 T C -1.690 172.995 174.700 -0.025 0.000 1.283 166 T CA -0.421 61.651 62.100 -0.047 0.000 1.005 166 T CB 1.882 70.722 68.868 -0.047 0.000 1.420 166 T HN 0.834 nan 8.240 nan 0.000 0.503 167 V N 0.614 120.512 119.914 -0.027 0.000 2.581 167 V HA 0.975 5.095 4.120 0.000 0.000 0.303 167 V C -0.493 175.584 176.094 -0.029 0.000 1.041 167 V CA -0.764 61.520 62.300 -0.026 0.000 0.907 167 V CB 1.275 33.082 31.823 -0.027 0.000 0.994 167 V HN 0.661 nan 8.190 nan 0.000 0.442 168 V N 2.920 122.812 119.914 -0.036 0.000 2.971 168 V HA 0.567 4.687 4.120 0.000 0.000 0.309 168 V C -0.646 175.420 176.094 -0.047 0.000 1.130 168 V CA -0.774 61.507 62.300 -0.033 0.000 0.964 168 V CB 2.341 34.161 31.823 -0.005 0.000 1.029 168 V HN 1.080 nan 8.190 nan 0.000 0.427 169 K N 4.699 125.072 120.400 -0.045 0.000 2.265 169 K HA 0.533 4.853 4.320 0.000 0.000 0.267 169 K C -0.923 175.676 176.600 -0.002 0.000 0.994 169 K CA -0.735 55.532 56.287 -0.033 0.000 0.860 169 K CB 1.200 33.672 32.500 -0.047 0.000 1.099 169 K HN 0.501 nan 8.250 nan 0.000 0.448 170 L N 5.615 126.846 121.223 0.013 0.000 2.667 170 L HA 0.005 4.345 4.340 0.000 0.000 0.278 170 L C -0.009 176.924 176.870 0.105 0.000 1.217 170 L CA 1.106 55.978 54.840 0.054 0.000 0.935 170 L CB -0.209 41.889 42.059 0.065 0.000 1.193 170 L HN 0.566 nan 8.230 nan 0.000 0.493 171 I N 2.213 122.835 120.570 0.087 0.000 2.566 171 I HA 0.267 4.437 4.170 0.000 0.000 0.303 171 I C 0.639 176.723 176.117 -0.055 0.000 0.983 171 I CA -0.681 60.641 61.300 0.037 0.000 1.235 171 I CB 1.543 39.598 38.000 0.092 0.000 1.386 171 I HN 0.699 nan 8.210 nan 0.000 0.494 172 S N 2.202 117.721 115.700 -0.302 0.000 2.576 172 S HA 0.018 4.488 4.470 0.000 0.000 0.276 172 S C 0.991 175.477 174.600 -0.190 0.000 1.339 172 S CA -0.267 57.651 58.200 -0.470 0.000 1.039 172 S CB 0.794 63.379 63.200 -1.025 0.000 0.902 172 S HN 0.771 nan 8.310 nan 0.000 0.516 173 H N 3.336 122.311 119.070 -0.159 0.000 2.390 173 H HA -0.211 4.345 4.556 0.000 0.000 0.298 173 H C 2.147 177.419 175.328 -0.094 0.000 1.106 173 H CA 2.565 58.570 56.048 -0.071 0.000 1.297 173 H CB -0.080 29.668 29.762 -0.022 0.000 1.375 173 H HN 0.860 nan 8.280 nan 0.000 0.509 174 R N 0.106 120.475 120.500 -0.219 0.000 2.090 174 R HA -0.053 4.287 4.340 0.000 0.000 0.228 174 R C 2.311 178.434 176.300 -0.295 0.000 1.110 174 R CA 1.727 57.672 56.100 -0.258 0.000 0.973 174 R CB -0.406 29.798 30.300 -0.161 0.000 0.869 174 R HN 0.476 nan 8.270 nan 0.000 0.440 175 E N 0.151 120.147 120.200 -0.339 0.000 2.208 175 E HA -0.133 4.217 4.350 0.000 0.000 0.193 175 E C 1.317 177.557 176.600 -0.601 0.000 0.988 175 E CA 0.972 57.096 56.400 -0.460 0.000 0.828 175 E CB -0.009 29.418 29.700 -0.454 0.000 0.763 175 E HN 0.446 nan 8.360 nan 0.000 0.478 176 c N 0.785 119.180 118.600 -0.341 0.000 2.446 176 c HA 0.027 4.597 4.570 0.000 0.000 0.279 176 c C 2.250 176.312 174.090 -0.046 0.000 1.366 176 c CA 0.548 56.803 56.329 -0.123 0.000 1.763 176 c CB -0.610 41.942 42.510 0.070 0.000 1.929 176 c HN 0.460 nan 8.230 nan 0.000 0.509 177 Q N -0.059 119.636 119.800 -0.174 0.000 2.403 177 Q HA 0.047 4.387 4.340 0.000 0.000 0.203 177 Q C 0.454 176.408 176.000 -0.075 0.000 0.932 177 Q CA 0.183 55.919 55.803 -0.112 0.000 0.945 177 Q CB 0.103 28.700 28.738 -0.235 0.000 1.045 177 Q HN 0.740 nan 8.270 nan 0.000 0.511 178 Q N 1.494 121.215 119.800 -0.132 0.000 2.361 178 Q HA -0.041 4.299 4.340 0.000 0.000 0.276 178 Q C -1.518 174.500 176.000 0.030 0.000 1.022 178 Q CA -1.151 54.597 55.803 -0.091 0.000 0.898 178 Q CB 0.449 29.091 28.738 -0.159 0.000 1.246 178 Q HN 0.035 nan 8.270 nan 0.000 0.410 179 P HA -0.255 nan 4.420 nan 0.000 0.215 179 P C 0.551 177.963 177.300 0.187 0.000 1.163 179 P CA 1.700 64.839 63.100 0.065 0.000 0.894 179 P CB 0.039 31.738 31.700 -0.001 0.000 0.791 180 H N -2.374 116.744 119.070 0.079 0.000 2.518 180 H HA -0.062 4.494 4.556 0.000 0.000 0.289 180 H C 1.438 176.750 175.328 -0.025 0.000 1.051 180 H CA 0.626 56.700 56.048 0.043 0.000 1.280 180 H CB -0.823 28.982 29.762 0.072 0.000 1.380 180 H HN 0.268 nan 8.280 nan 0.000 0.566 181 Y N -1.621 118.646 120.300 -0.055 0.000 3.115 181 Y HA 0.054 4.604 4.550 0.000 0.000 0.252 181 Y C 1.479 177.218 175.900 -0.268 0.000 0.907 181 Y CA 0.020 57.959 58.100 -0.269 0.000 1.261 181 Y CB -0.574 37.769 38.460 -0.194 0.000 1.128 181 Y HN -0.133 nan 8.280 nan 0.000 0.541 182 Y N -0.004 120.456 120.300 0.267 0.000 2.458 182 Y HA 0.333 4.883 4.550 0.000 0.000 0.254 182 Y C 1.426 177.416 175.900 0.150 0.000 1.120 182 Y CA -0.064 58.161 58.100 0.208 0.000 1.282 182 Y CB -0.209 38.417 38.460 0.278 0.000 1.109 182 Y HN 0.593 nan 8.280 nan 0.000 0.526 183 G N 0.847 109.781 108.800 0.223 0.000 2.596 183 G HA2 -0.378 3.582 3.960 0.000 0.000 0.295 183 G HA3 -0.378 3.582 3.960 0.000 0.000 0.295 183 G C 1.261 176.238 174.900 0.127 0.000 1.240 183 G CA 0.890 46.067 45.100 0.128 0.000 0.985 183 G HN 0.553 nan 8.290 nan 0.000 0.555 184 S N 0.224 115.987 115.700 0.106 0.000 2.603 184 S HA 0.182 4.652 4.470 0.000 0.000 0.220 184 S C 1.584 176.269 174.600 0.140 0.000 0.967 184 S CA 1.284 59.546 58.200 0.104 0.000 0.920 184 S CB 0.429 63.672 63.200 0.073 0.000 0.773 184 S HN 0.568 nan 8.310 nan 0.000 0.529 185 E N 1.888 122.185 120.200 0.160 0.000 2.118 185 E HA -0.075 4.275 4.350 0.000 0.000 0.195 185 E C 1.018 177.746 176.600 0.214 0.000 0.992 185 E CA 1.022 57.502 56.400 0.134 0.000 0.804 185 E CB -0.571 29.184 29.700 0.092 0.000 0.741 185 E HN 0.685 nan 8.360 nan 0.000 0.458 186 V N 0.776 120.875 119.914 0.307 0.000 2.546 186 V HA 0.340 4.460 4.120 0.000 0.000 0.284 186 V C 0.542 176.833 176.094 0.329 0.000 1.050 186 V CA -0.384 62.118 62.300 0.337 0.000 0.981 186 V CB 1.039 33.051 31.823 0.316 0.000 0.990 186 V HN 0.109 nan 8.190 nan 0.000 0.474 187 T N 0.212 114.964 114.554 0.331 0.000 2.844 187 T HA 0.460 4.810 4.350 0.000 0.000 0.274 187 T C 0.982 175.799 174.700 0.195 0.000 0.991 187 T CA 0.149 62.437 62.100 0.313 0.000 0.983 187 T CB 1.411 70.423 68.868 0.240 0.000 1.310 187 T HN 0.986 nan 8.240 nan 0.000 0.596 188 T N -2.376 112.150 114.554 -0.046 0.000 3.107 188 T HA 0.158 4.508 4.350 0.000 0.000 0.249 188 T C 0.891 175.501 174.700 -0.150 0.000 1.096 188 T CA -0.233 61.698 62.100 -0.282 0.000 1.012 188 T CB -0.395 68.314 68.868 -0.266 0.000 0.977 188 T HN 0.670 nan 8.240 nan 0.000 0.527 189 K N 0.862 121.250 120.400 -0.021 0.000 2.417 189 K HA 0.464 4.784 4.320 0.000 0.000 0.196 189 K C 0.336 176.950 176.600 0.023 0.000 1.023 189 K CA 0.014 56.276 56.287 -0.043 0.000 1.122 189 K CB -0.233 32.334 32.500 0.112 0.000 0.850 189 K HN 0.404 nan 8.250 nan 0.000 0.521 190 M N 0.538 120.158 119.600 0.033 0.000 2.716 190 M HA 0.463 4.943 4.480 0.000 0.000 0.307 190 M C -1.140 175.195 176.300 0.059 0.000 1.223 190 M CA -0.986 54.363 55.300 0.082 0.000 0.871 190 M CB 2.287 34.969 32.600 0.137 0.000 1.739 190 M HN -0.034 nan 8.290 nan 0.000 0.475 191 L N 0.782 122.059 121.223 0.089 0.000 2.385 191 L HA 0.554 4.894 4.340 0.000 0.000 0.273 191 L C -1.367 175.599 176.870 0.161 0.000 0.990 191 L CA -0.666 54.238 54.840 0.107 0.000 0.821 191 L CB 1.764 43.871 42.059 0.080 0.000 1.279 191 L HN 0.833 nan 8.230 nan 0.000 0.412 192 c N 3.476 122.166 118.600 0.150 0.000 2.466 192 c HA 0.852 5.422 4.570 0.000 0.000 0.379 192 c C 0.462 174.665 174.090 0.189 0.000 1.251 192 c CA -0.433 56.008 56.329 0.187 0.000 2.263 192 c CB 0.596 43.224 42.510 0.198 0.000 2.511 192 c HN 0.843 nan 8.230 nan 0.000 0.573 193 A N 1.649 124.619 122.820 0.251 0.000 2.456 193 A HA 0.854 5.174 4.320 0.000 0.000 0.288 193 A C -0.620 177.083 177.584 0.198 0.000 1.042 193 A CA 0.162 52.289 52.037 0.150 0.000 0.738 193 A CB 0.838 19.814 19.000 -0.039 0.000 1.266 193 A HN 1.512 nan 8.150 nan 0.000 0.407 194 A N 1.459 124.346 122.820 0.112 0.000 2.524 194 A HA 0.875 5.195 4.320 0.000 0.000 0.289 194 A C -1.364 176.173 177.584 -0.078 0.000 1.248 194 A CA -0.347 51.745 52.037 0.091 0.000 0.712 194 A CB 1.129 20.252 19.000 0.204 0.000 1.312 194 A HN 0.829 nan 8.150 nan 0.000 0.441 195 D N -0.728 119.575 120.400 -0.161 0.000 2.217 195 D HA 0.582 5.222 4.640 0.000 0.000 0.243 195 D C -1.831 174.110 176.300 -0.597 0.000 1.054 195 D CA -1.640 52.213 54.000 -0.246 0.000 0.838 195 D CB 1.759 42.492 40.800 -0.112 0.000 1.162 195 D HN 0.049 nan 8.370 nan 0.000 0.472 196 P HA -0.286 nan 4.420 nan 0.000 0.225 196 P C 0.184 177.001 177.300 -0.805 0.000 1.154 196 P CA 2.143 64.906 63.100 -0.561 0.000 0.933 196 P CB 0.151 31.686 31.700 -0.275 0.000 0.790 197 Q N -6.633 112.786 119.800 -0.636 0.000 7.894 197 Q HA -0.163 4.177 4.340 0.000 0.000 0.367 197 Q C -0.329 175.598 176.000 -0.121 0.000 1.004 197 Q CA 0.659 56.283 55.803 -0.299 0.000 0.536 197 Q CB -1.608 26.986 28.738 -0.239 0.000 0.157 197 Q HN 0.145 nan 8.270 nan 0.000 0.893 198 W N 0.648 121.937 121.300 -0.019 0.000 5.121 198 W HA -0.267 4.393 4.660 0.000 0.000 0.372 198 W C 0.589 177.091 176.519 -0.029 0.000 1.394 198 W CA 0.944 58.270 57.345 -0.032 0.000 0.885 198 W CB -1.450 27.979 29.460 -0.052 0.000 2.520 198 W HN 0.241 nan 8.180 nan 0.000 1.455 199 K N -1.090 119.381 120.400 0.118 0.000 2.373 199 K HA 0.172 4.492 4.320 0.000 0.000 0.200 199 K C 0.836 177.461 176.600 0.041 0.000 1.054 199 K CA 0.701 57.029 56.287 0.069 0.000 1.065 199 K CB 1.208 33.726 32.500 0.031 0.000 0.886 199 K HN 0.017 nan 8.250 nan 0.000 0.546 200 T N -0.111 114.470 114.554 0.045 0.000 2.900 200 T HA 0.390 4.740 4.350 0.000 0.000 0.303 200 T C -2.117 172.619 174.700 0.061 0.000 1.142 200 T CA -0.570 61.545 62.100 0.026 0.000 1.007 200 T CB 1.696 70.560 68.868 -0.007 0.000 1.156 200 T HN 0.005 nan 8.240 nan 0.000 0.490 201 D N 0.298 120.733 120.400 0.057 0.000 2.807 201 D HA 0.309 4.949 4.640 0.000 0.000 0.279 201 D C -0.727 175.622 176.300 0.082 0.000 1.247 201 D CA -0.184 53.872 54.000 0.093 0.000 0.749 201 D CB 1.531 42.394 40.800 0.105 0.000 1.264 201 D HN 0.681 nan 8.370 nan 0.000 0.421 202 S N -0.315 115.452 115.700 0.110 0.000 2.632 202 S HA 0.772 5.242 4.470 0.000 0.000 0.267 202 S C 0.143 174.782 174.600 0.064 0.000 1.276 202 S CA -0.390 57.868 58.200 0.095 0.000 0.998 202 S CB 1.557 64.822 63.200 0.109 0.000 0.953 202 S HN 0.705 nan 8.310 nan 0.000 0.547 203 c N 0.033 118.679 118.600 0.076 0.000 3.293 203 c HA 0.529 5.099 4.570 0.000 0.000 0.362 203 c C -0.864 173.296 174.090 0.117 0.000 1.539 203 c CA -0.532 55.841 56.329 0.074 0.000 1.201 203 c CB 0.917 43.458 42.510 0.052 0.000 1.770 203 c HN 1.130 nan 8.230 nan 0.000 0.440 204 Q N 0.658 120.529 119.800 0.119 0.000 2.308 204 Q HA 0.378 4.718 4.340 0.000 0.000 0.313 204 Q C 1.058 177.259 176.000 0.335 0.000 1.075 204 Q CA 2.446 58.361 55.803 0.187 0.000 0.995 204 Q CB 0.081 28.907 28.738 0.147 0.000 1.107 204 Q HN 1.872 nan 8.270 nan 0.000 0.380 205 G N 3.579 112.596 108.800 0.362 0.000 2.194 205 G HA2 -0.223 3.737 3.960 0.000 0.000 0.236 205 G HA3 -0.223 3.737 3.960 0.000 0.000 0.236 205 G C 0.415 175.540 174.900 0.375 0.000 0.987 205 G CA 0.229 45.595 45.100 0.442 0.000 0.635 205 G HN 0.716 nan 8.290 nan 0.000 0.520 206 D N 0.823 121.388 120.400 0.275 0.000 2.346 206 D HA 0.189 4.829 4.640 0.000 0.000 0.206 206 D C 1.365 177.782 176.300 0.194 0.000 1.001 206 D CA 0.705 54.855 54.000 0.250 0.000 0.871 206 D CB 0.075 40.987 40.800 0.187 0.000 0.943 206 D HN 0.340 nan 8.370 nan 0.000 0.518 207 S N -0.157 115.623 115.700 0.133 0.000 2.817 207 S HA 0.147 4.617 4.470 0.000 0.000 0.333 207 S C 1.595 176.181 174.600 -0.024 0.000 1.227 207 S CA 1.049 59.280 58.200 0.051 0.000 1.027 207 S CB 0.425 63.628 63.200 0.005 0.000 0.732 207 S HN 0.526 nan 8.310 nan 0.000 0.499 208 G N 2.300 111.080 108.800 -0.033 0.000 2.253 208 G HA2 -0.213 3.747 3.960 0.000 0.000 0.251 208 G HA3 -0.213 3.747 3.960 0.000 0.000 0.251 208 G C 0.457 175.404 174.900 0.079 0.000 0.998 208 G CA 0.173 45.251 45.100 -0.036 0.000 0.621 208 G HN 1.187 nan 8.290 nan 0.000 0.524 209 G N 0.545 109.451 108.800 0.177 0.000 2.616 209 G HA2 0.564 4.524 3.960 0.000 0.000 0.268 209 G HA3 0.564 4.524 3.960 0.000 0.000 0.268 209 G C -2.241 172.826 174.900 0.279 0.000 1.213 209 G CA -0.534 44.750 45.100 0.306 0.000 0.926 209 G HN 0.254 nan 8.290 nan 0.000 0.523 210 P HA 0.104 nan 4.420 nan 0.000 0.271 210 P C -0.416 176.994 177.300 0.182 0.000 1.220 210 P CA -0.315 62.936 63.100 0.251 0.000 0.768 210 P CB 0.880 32.800 31.700 0.368 0.000 0.848 211 L N 5.915 127.188 121.223 0.083 0.000 2.277 211 L HA 0.345 4.685 4.340 0.000 0.000 0.284 211 L C -1.110 175.719 176.870 -0.070 0.000 1.028 211 L CA -0.543 54.254 54.840 -0.072 0.000 0.835 211 L CB 0.891 42.735 42.059 -0.358 0.000 1.215 211 L HN 0.041 nan 8.230 nan 0.000 0.425 212 V N 4.998 124.888 119.914 -0.040 0.000 2.398 212 V HA 0.477 4.597 4.120 0.000 0.000 0.286 212 V C 0.078 176.135 176.094 -0.062 0.000 1.026 212 V CA -0.461 61.800 62.300 -0.065 0.000 0.868 212 V CB 1.522 33.343 31.823 -0.004 0.000 0.982 212 V HN 0.865 nan 8.190 nan 0.000 0.443 213 c N 2.858 121.410 118.600 -0.080 0.000 2.634 213 c HA 0.689 5.259 4.570 0.000 0.000 0.313 213 c C 0.462 174.518 174.090 -0.057 0.000 1.198 213 c CA -0.933 55.361 56.329 -0.059 0.000 1.605 213 c CB 1.830 44.306 42.510 -0.057 0.000 2.196 213 c HN 0.899 nan 8.230 nan 0.000 0.486 214 S N 2.018 117.696 115.700 -0.036 0.000 2.430 214 S HA 0.662 5.132 4.470 0.000 0.000 0.289 214 S C -0.927 173.655 174.600 -0.029 0.000 1.143 214 S CA -0.348 57.833 58.200 -0.032 0.000 1.067 214 S CB 0.067 63.259 63.200 -0.013 0.000 0.964 214 S HN 0.645 nan 8.310 nan 0.000 0.485 215 L N 3.488 124.692 121.223 -0.032 0.000 2.287 215 L HA 0.405 4.745 4.340 0.000 0.000 0.287 215 L C 0.276 177.135 176.870 -0.018 0.000 1.022 215 L CA -0.513 54.313 54.840 -0.023 0.000 0.814 215 L CB 1.222 43.268 42.059 -0.023 0.000 1.217 215 L HN 0.903 nan 8.230 nan 0.000 0.420 216 Q N 2.806 122.598 119.800 -0.013 0.000 2.457 216 Q HA -0.279 4.061 4.340 0.000 0.000 0.283 216 Q C 0.979 176.975 176.000 -0.006 0.000 1.234 216 Q CA 0.789 56.587 55.803 -0.008 0.000 0.877 216 Q CB -1.313 27.421 28.738 -0.006 0.000 1.250 216 Q HN 1.178 nan 8.270 nan 0.000 0.481 217 G N -0.030 108.767 108.800 -0.006 0.000 3.757 217 G HA2 -0.418 3.542 3.960 0.000 0.000 0.215 217 G HA3 -0.418 3.542 3.960 0.000 0.000 0.215 217 G C 0.105 175.003 174.900 -0.005 0.000 1.411 217 G CA 0.076 45.176 45.100 -0.000 0.000 0.896 217 G HN 0.589 nan 8.290 nan 0.000 0.581 218 R N 0.435 120.927 120.500 -0.014 0.000 2.543 218 R HA 0.654 4.994 4.340 0.000 0.000 0.277 218 R C -0.003 176.263 176.300 -0.057 0.000 1.074 218 R CA -0.316 55.767 56.100 -0.027 0.000 1.076 218 R CB 0.538 30.820 30.300 -0.030 0.000 0.993 218 R HN 0.222 nan 8.270 nan 0.000 0.459 219 M N 3.056 122.604 119.600 -0.087 0.000 2.105 219 M HA 0.147 4.627 4.480 0.000 0.000 0.350 219 M C -0.737 175.407 176.300 -0.260 0.000 1.308 219 M CA 0.337 55.543 55.300 -0.156 0.000 1.108 219 M CB 1.404 33.904 32.600 -0.167 0.000 1.622 219 M HN 0.894 nan 8.290 nan 0.000 0.468 220 T N 2.413 116.836 114.554 -0.218 0.000 2.893 220 T HA 0.461 4.811 4.350 0.000 0.000 0.293 220 T C -0.483 174.102 174.700 -0.193 0.000 1.027 220 T CA -0.996 60.986 62.100 -0.196 0.000 0.988 220 T CB 0.977 69.780 68.868 -0.108 0.000 1.043 220 T HN 0.639 nan 8.240 nan 0.000 0.461 221 L N 3.961 125.074 121.223 -0.184 0.000 2.448 221 L HA 0.205 4.545 4.340 0.000 0.000 0.278 221 L C 0.892 177.730 176.870 -0.054 0.000 1.201 221 L CA 0.135 54.901 54.840 -0.125 0.000 1.036 221 L CB -0.160 41.839 42.059 -0.099 0.000 1.325 221 L HN 0.999 nan 8.230 nan 0.000 0.441 222 T N 2.054 116.576 114.554 -0.053 0.000 3.035 222 T HA 0.140 4.490 4.350 0.000 0.000 0.259 222 T C 0.687 175.389 174.700 0.004 0.000 1.078 222 T CA 0.713 62.798 62.100 -0.024 0.000 1.132 222 T CB 0.337 69.177 68.868 -0.047 0.000 0.900 222 T HN 0.699 nan 8.240 nan 0.000 0.480 223 G N 0.096 108.897 108.800 0.001 0.000 2.690 223 G HA2 0.670 4.630 3.960 0.000 0.000 0.293 223 G HA3 0.670 4.630 3.960 0.000 0.000 0.293 223 G C -1.802 173.177 174.900 0.132 0.000 1.399 223 G CA -0.759 44.381 45.100 0.067 0.000 0.890 223 G HN 0.257 nan 8.290 nan 0.000 0.485 224 I N 1.096 121.786 120.570 0.200 0.000 2.447 224 I HA 0.244 4.414 4.170 0.000 0.000 0.287 224 I C 0.167 176.412 176.117 0.213 0.000 1.023 224 I CA -1.027 60.379 61.300 0.176 0.000 1.083 224 I CB 2.184 40.224 38.000 0.066 0.000 1.245 224 I HN 0.164 nan 8.210 nan 0.000 0.434 225 V N 4.892 124.948 119.914 0.237 0.000 2.644 225 V HA -0.068 4.052 4.120 0.000 0.000 0.305 225 V C 0.896 176.950 176.094 -0.067 0.000 1.053 225 V CA 0.995 63.300 62.300 0.008 0.000 1.186 225 V CB 1.008 32.885 31.823 0.091 0.000 0.895 225 V HN 0.996 nan 8.190 nan 0.000 0.490 226 S N 4.139 119.705 115.700 -0.223 0.000 3.472 226 S HA 0.329 4.799 4.470 0.000 0.000 0.247 226 S C -0.290 174.251 174.600 -0.098 0.000 1.084 226 S CA 0.120 58.272 58.200 -0.081 0.000 0.795 226 S CB 0.577 63.777 63.200 0.001 0.000 0.892 226 S HN 0.907 nan 8.310 nan 0.000 0.513 227 W N 0.111 121.217 121.300 -0.325 0.000 2.937 227 W HA 0.616 5.276 4.660 0.000 0.000 0.360 227 W C -0.657 175.729 176.519 -0.222 0.000 1.215 227 W CA -0.505 56.676 57.345 -0.272 0.000 1.183 227 W CB 0.332 29.668 29.460 -0.206 0.000 1.458 227 W HN 0.586 nan 8.180 nan 0.000 0.574 228 G N 1.110 110.004 108.800 0.156 0.000 2.466 228 G HA2 0.433 4.393 3.960 0.000 0.000 0.291 228 G HA3 0.433 4.393 3.960 0.000 0.000 0.291 228 G C -2.327 172.729 174.900 0.260 0.000 1.460 228 G CA -1.309 43.832 45.100 0.069 0.000 0.791 228 G HN 0.562 nan 8.290 nan 0.000 0.505 229 R N 0.528 121.240 120.500 0.353 0.000 2.196 229 R HA 0.622 4.962 4.340 0.000 0.000 0.340 229 R C 0.985 177.357 176.300 0.120 0.000 1.043 229 R CA 1.045 57.299 56.100 0.256 0.000 0.883 229 R CB 0.095 30.598 30.300 0.338 0.000 1.078 229 R HN 2.353 nan 8.270 nan 0.000 0.462 230 G N 2.418 111.265 108.800 0.078 0.000 2.697 230 G HA2 -0.260 3.700 3.960 0.000 0.000 0.240 230 G HA3 -0.260 3.700 3.960 0.000 0.000 0.240 230 G C -0.959 173.962 174.900 0.035 0.000 1.346 230 G CA -0.142 44.978 45.100 0.033 0.000 0.887 230 G HN 0.832 nan 8.290 nan 0.000 0.569 231 c N -0.495 118.115 118.600 0.016 0.000 2.481 231 c HA 0.826 5.396 4.570 0.000 0.000 0.324 231 c C 1.048 175.150 174.090 0.019 0.000 1.170 231 c CA 0.645 56.988 56.329 0.025 0.000 1.361 231 c CB 0.502 43.026 42.510 0.023 0.000 1.977 231 c HN 2.693 nan 8.230 nan 0.000 0.459 232 A N 2.945 125.793 122.820 0.047 0.000 2.783 232 A HA -0.190 4.130 4.320 0.000 0.000 0.292 232 A C -0.015 177.579 177.584 0.017 0.000 1.495 232 A CA 0.882 52.965 52.037 0.076 0.000 0.787 232 A CB -2.016 17.026 19.000 0.070 0.000 1.017 232 A HN 0.824 nan 8.150 nan 0.000 0.516 233 L N -0.758 120.417 121.223 -0.079 0.000 2.399 233 L HA 0.388 4.728 4.340 0.000 0.000 0.265 233 L C 0.959 177.477 176.870 -0.587 0.000 1.089 233 L CA -0.623 54.078 54.840 -0.231 0.000 0.802 233 L CB 0.881 42.812 42.059 -0.212 0.000 1.180 233 L HN 0.455 nan 8.230 nan 0.000 0.454 234 K N 1.347 121.273 120.400 -0.790 0.000 2.322 234 K HA 0.034 4.354 4.320 0.000 0.000 0.283 234 K C -0.474 175.213 176.600 -1.521 0.000 1.042 234 K CA -0.152 55.198 56.287 -1.562 0.000 0.958 234 K CB 0.462 32.460 32.500 -0.837 0.000 0.984 234 K HN 0.638 nan 8.250 nan 0.000 0.473 235 D N 2.019 121.036 120.400 -2.305 0.000 3.046 235 D HA -0.137 4.503 4.640 0.000 0.000 0.210 235 D C -0.906 174.517 176.300 -1.462 0.000 1.124 235 D CA 1.148 54.081 54.000 -1.779 0.000 0.986 235 D CB -0.356 39.769 40.800 -1.125 0.000 1.118 235 D HN 0.566 nan 8.370 nan 0.000 0.416 236 K N 0.505 120.214 120.400 -1.152 0.000 2.606 236 K HA 0.302 4.622 4.320 0.000 0.000 0.196 236 K C -2.431 174.014 176.600 -0.259 0.000 1.048 236 K CA -1.277 54.594 56.287 -0.692 0.000 1.017 236 K CB 2.201 34.460 32.500 -0.401 0.000 1.413 236 K HN 0.162 nan 8.250 nan 0.000 0.568 237 P HA 0.086 nan 4.420 nan 0.000 0.277 237 P C 0.407 177.829 177.300 0.203 0.000 1.271 237 P CA -0.226 63.034 63.100 0.266 0.000 0.795 237 P CB 0.791 32.714 31.700 0.372 0.000 1.101 238 G N -0.647 108.241 108.800 0.147 0.000 2.527 238 G HA2 0.449 4.409 3.960 0.000 0.000 0.248 238 G HA3 0.449 4.409 3.960 0.000 0.000 0.248 238 G C -0.774 173.982 174.900 -0.241 0.000 1.231 238 G CA -0.331 44.716 45.100 -0.089 0.000 0.838 238 G HN 0.338 nan 8.290 nan 0.000 0.570 239 V N 1.599 121.042 119.914 -0.785 0.000 2.588 239 V HA 0.462 4.582 4.120 0.000 0.000 0.304 239 V C -1.204 174.385 176.094 -0.842 0.000 1.042 239 V CA -0.760 61.051 62.300 -0.816 0.000 0.877 239 V CB 1.267 32.074 31.823 -1.693 0.000 0.996 239 V HN 0.653 nan 8.190 nan 0.000 0.425 240 Y N 0.605 120.778 120.300 -0.211 0.000 2.446 240 Y HA 0.488 5.038 4.550 0.000 0.000 0.345 240 Y C 0.891 176.773 175.900 -0.030 0.000 0.984 240 Y CA -0.911 57.135 58.100 -0.090 0.000 1.058 240 Y CB 1.813 40.247 38.460 -0.043 0.000 1.220 240 Y HN 0.567 nan 8.280 nan 0.000 0.455 241 T N 3.305 117.927 114.554 0.114 0.000 2.871 241 T HA -0.004 4.346 4.350 0.000 0.000 0.296 241 T C 0.366 175.154 174.700 0.146 0.000 0.998 241 T CA -0.021 62.143 62.100 0.107 0.000 1.162 241 T CB -0.048 68.809 68.868 -0.018 0.000 0.947 241 T HN 0.416 nan 8.240 nan 0.000 0.536 242 R N 3.738 124.340 120.500 0.170 0.000 2.272 242 R HA 0.185 4.525 4.340 0.000 0.000 0.334 242 R C 1.034 177.487 176.300 0.256 0.000 1.117 242 R CA -0.308 55.852 56.100 0.101 0.000 0.966 242 R CB -0.073 30.134 30.300 -0.155 0.000 1.049 242 R HN 0.529 nan 8.270 nan 0.000 0.477 243 V N 2.762 122.796 119.914 0.199 0.000 2.594 243 V HA -0.278 3.842 4.120 0.000 0.000 0.253 243 V C 2.186 178.452 176.094 0.287 0.000 1.069 243 V CA 2.194 64.642 62.300 0.246 0.000 1.082 243 V CB -0.319 31.578 31.823 0.124 0.000 0.680 243 V HN 0.871 nan 8.190 nan 0.000 0.469 244 S N -0.563 115.258 115.700 0.203 0.000 2.368 244 S HA -0.253 4.217 4.470 0.000 0.000 0.224 244 S C 1.803 176.514 174.600 0.184 0.000 1.029 244 S CA 1.393 59.690 58.200 0.163 0.000 0.988 244 S CB -0.912 62.375 63.200 0.145 0.000 0.838 244 S HN 0.731 nan 8.310 nan 0.000 0.462 245 H N -0.101 118.963 119.070 -0.011 0.000 2.539 245 H HA -0.055 4.501 4.556 0.000 0.000 0.292 245 H C 0.272 175.355 175.328 -0.409 0.000 1.069 245 H CA 1.276 57.185 56.048 -0.232 0.000 1.244 245 H CB -0.189 29.363 29.762 -0.350 0.000 1.365 245 H HN 0.527 nan 8.280 nan 0.000 0.575 246 F N -0.955 119.091 119.950 0.160 0.000 2.729 246 F HA 0.135 4.662 4.527 0.000 0.000 0.315 246 F C 1.477 177.419 175.800 0.236 0.000 1.102 246 F CA -0.181 57.935 58.000 0.193 0.000 1.204 246 F CB 0.241 39.331 39.000 0.149 0.000 1.052 246 F HN -0.053 nan 8.300 nan 0.000 0.551 247 L N 0.640 122.004 121.223 0.235 0.000 2.083 247 L HA -0.110 4.230 4.340 0.000 0.000 0.209 247 L C -0.506 176.429 176.870 0.108 0.000 1.083 247 L CA 1.185 56.107 54.840 0.137 0.000 0.752 247 L CB -1.962 40.111 42.059 0.023 0.000 0.899 247 L HN 0.035 nan 8.230 nan 0.000 0.433 248 P HA -0.231 nan 4.420 nan 0.000 0.215 248 P C 1.344 178.743 177.300 0.165 0.000 1.157 248 P CA 1.389 64.542 63.100 0.089 0.000 0.868 248 P CB -0.130 31.619 31.700 0.082 0.000 0.788 249 W N 0.586 121.959 121.300 0.123 0.000 2.335 249 W HA -0.187 4.473 4.660 0.000 0.000 0.311 249 W C 2.052 178.661 176.519 0.151 0.000 1.213 249 W CA 1.488 58.950 57.345 0.196 0.000 1.274 249 W CB -0.875 28.757 29.460 0.287 0.000 1.148 249 W HN -0.214 nan 8.180 nan 0.000 0.498 250 I N 0.322 121.025 120.570 0.222 0.000 2.142 250 I HA -0.324 3.846 4.170 0.000 0.000 0.240 250 I C 2.570 178.520 176.117 -0.279 0.000 1.078 250 I CA 1.664 62.883 61.300 -0.136 0.000 1.343 250 I CB -0.747 37.276 38.000 0.038 0.000 1.046 250 I HN -0.091 nan 8.210 nan 0.000 0.405 251 R N 1.013 121.424 120.500 -0.147 0.000 2.083 251 R HA -0.116 4.224 4.340 0.000 0.000 0.237 251 R C 2.405 178.573 176.300 -0.219 0.000 1.137 251 R CA 1.799 57.793 56.100 -0.176 0.000 0.951 251 R CB -0.670 29.569 30.300 -0.101 0.000 0.851 251 R HN 0.203 nan 8.270 nan 0.000 0.434 252 S N -0.485 115.095 115.700 -0.199 0.000 2.399 252 S HA -0.102 4.368 4.470 0.000 0.000 0.231 252 S C 1.268 175.588 174.600 -0.466 0.000 1.022 252 S CA 1.095 59.125 58.200 -0.283 0.000 0.983 252 S CB -0.276 62.773 63.200 -0.251 0.000 0.803 252 S HN 0.493 nan 8.310 nan 0.000 0.480 253 H N -0.481 118.283 119.070 -0.510 0.000 2.622 253 H HA 0.221 4.777 4.556 0.000 0.000 0.269 253 H C 1.231 176.158 175.328 -0.668 0.000 0.977 253 H CA 0.808 56.511 56.048 -0.576 0.000 1.179 253 H CB 0.487 29.746 29.762 -0.838 0.000 1.458 253 H HN 0.324 nan 8.280 nan 0.000 0.531 254 T N -0.154 114.014 114.554 -0.643 0.000 3.000 254 T HA 0.035 4.385 4.350 0.000 0.000 0.248 254 T C 1.940 176.337 174.700 -0.506 0.000 1.034 254 T CA 0.072 61.553 62.100 -1.032 0.000 1.060 254 T CB 0.671 68.873 68.868 -1.110 0.000 0.983 254 T HN 0.084 nan 8.240 nan 0.000 0.482 255 K N 0.952 121.174 120.400 -0.297 0.000 2.166 255 K HA 0.277 4.597 4.320 0.000 0.000 0.201 255 K C 1.585 178.145 176.600 -0.067 0.000 1.052 255 K CA 0.901 57.098 56.287 -0.149 0.000 0.969 255 K CB 0.527 32.945 32.500 -0.137 0.000 0.761 255 K HN 0.460 nan 8.250 nan 0.000 0.459 256 E N -0.055 120.096 120.200 -0.081 0.000 3.478 256 E HA -0.053 4.297 4.350 0.000 0.000 0.254 256 E C -1.024 175.541 176.600 -0.058 0.000 1.214 256 E CA -0.204 56.171 56.400 -0.042 0.000 1.629 256 E CB 0.271 29.943 29.700 -0.046 0.000 2.440 256 E HN -0.018 nan 8.360 nan 0.000 0.819 257 E N 1.475 121.618 120.200 -0.096 0.000 2.729 257 E HA 0.205 4.555 4.350 0.000 0.000 0.246 257 E C -0.576 175.925 176.600 -0.164 0.000 0.984 257 E CA 1.566 57.893 56.400 -0.121 0.000 0.951 257 E CB -0.526 29.088 29.700 -0.144 0.000 0.914 257 E HN 0.541 nan 8.360 nan 0.000 0.509 258 N N 0.000 118.637 118.700 -0.105 0.000 1.763 258 N HA 0.000 4.740 4.740 0.000 0.000 0.220 258 N CA 0.000 nan 53.050 nan 0.000 0.885 258 N CB 0.000 nan 38.487 nan 0.000 1.341 258 N HN 0.000 nan 8.380 nan 0.000 0.667