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 1usb_1_B DATA FIRST_RESID 2 DATA SEQUENCE AEKPKLHYFN ARGRMESTRW LLAAAGVEFE EKFIKSAEDL DKLRNDGYLM DATA SEQUENCE FQQVPMVEID GMKLVQTRAI LNYIASKYNL YGKDIKERAL IDMYIEGIAD DATA SEQUENCE LGEMILLLPV CPPEEKDAKL ALIKEKIKNR YFPAFEKVLK SHGQDYLVGN DATA SEQUENCE KLSRADIHLV ELLYYVEELD SSLISSFPLL KALKTRISNL PTVKKFLQPG DATA SEQUENCE SPRKPPMDEK SLEEHRKIF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.603 177.584 0.032 0.000 1.274 2 A CA 0.000 52.056 52.037 0.032 0.000 0.836 2 A CB 0.000 19.025 19.000 0.042 0.000 0.831 3 E N 1.209 121.435 120.200 0.043 0.000 2.565 3 E HA 0.373 4.723 4.350 -0.000 0.000 0.343 3 E C -1.363 175.271 176.600 0.056 0.000 0.968 3 E CA -0.211 56.213 56.400 0.041 0.000 0.773 3 E CB 0.309 30.031 29.700 0.036 0.000 1.513 3 E HN 0.383 nan 8.360 nan 0.000 0.384 4 K N 4.523 124.954 120.400 0.052 0.000 2.326 4 K HA 0.331 4.651 4.320 -0.000 0.000 0.275 4 K C -2.163 174.488 176.600 0.084 0.000 1.018 4 K CA -1.686 54.644 56.287 0.072 0.000 0.962 4 K CB 0.285 32.817 32.500 0.054 0.000 0.953 4 K HN 0.346 nan 8.250 nan 0.000 0.475 5 P HA 0.006 nan 4.420 nan 0.000 0.266 5 P C -1.057 176.293 177.300 0.083 0.000 1.195 5 P CA 0.150 63.306 63.100 0.094 0.000 0.768 5 P CB 0.451 32.207 31.700 0.093 0.000 0.838 6 K N 2.697 123.129 120.400 0.054 0.000 2.394 6 K HA 0.421 4.741 4.320 -0.000 0.000 0.260 6 K C -0.546 176.035 176.600 -0.033 0.000 0.967 6 K CA -0.525 55.761 56.287 -0.002 0.000 0.855 6 K CB 1.035 33.558 32.500 0.037 0.000 1.101 6 K HN 0.380 nan 8.250 nan 0.000 0.433 7 L N 4.127 125.278 121.223 -0.120 0.000 2.264 7 L HA 0.336 4.676 4.340 -0.000 0.000 0.289 7 L C 0.069 176.817 176.870 -0.204 0.000 1.044 7 L CA -0.720 54.062 54.840 -0.097 0.000 0.807 7 L CB 0.417 42.411 42.059 -0.108 0.000 1.192 7 L HN 0.470 nan 8.230 nan 0.000 0.425 8 H N 4.152 123.240 119.070 0.031 0.000 2.641 8 H HA 0.407 4.963 4.556 -0.000 0.000 0.295 8 H C -1.187 174.202 175.328 0.101 0.000 1.070 8 H CA -0.165 55.909 56.048 0.043 0.000 1.257 8 H CB 1.381 31.167 29.762 0.040 0.000 1.393 8 H HN 0.516 nan 8.280 nan 0.000 0.464 9 Y N 1.978 122.253 120.300 -0.042 0.000 2.871 9 Y HA 0.222 4.772 4.550 -0.000 0.000 0.331 9 Y C -1.221 174.589 175.900 -0.150 0.000 1.378 9 Y CA -1.491 56.486 58.100 -0.206 0.000 1.079 9 Y CB 0.968 39.415 38.460 -0.021 0.000 1.441 9 Y HN 0.305 nan 8.280 nan 0.000 0.446 10 F N 1.054 120.834 119.950 -0.284 0.000 2.399 10 F HA 0.226 4.753 4.527 -0.000 0.000 0.313 10 F C 0.932 176.766 175.800 0.057 0.000 1.202 10 F CA -0.507 57.408 58.000 -0.142 0.000 1.192 10 F CB 0.243 39.071 39.000 -0.287 0.000 1.256 10 F HN 0.365 nan 8.300 nan 0.000 0.558 11 N N 1.423 120.104 118.700 -0.032 0.000 2.819 11 N HA 0.430 5.170 4.740 -0.000 0.000 0.284 11 N C -1.104 174.400 175.510 -0.010 0.000 1.196 11 N CA 0.128 52.875 53.050 -0.506 0.000 1.114 11 N CB -0.574 37.386 38.487 -0.878 0.000 1.437 11 N HN 0.747 nan 8.380 nan 0.000 0.518 12 A N 1.858 124.800 122.820 0.203 0.000 2.566 12 A HA 0.433 4.752 4.320 -0.000 0.000 0.290 12 A C 0.745 178.527 177.584 0.330 0.000 1.071 12 A CA -0.683 51.481 52.037 0.213 0.000 0.658 12 A CB 0.896 20.005 19.000 0.181 0.000 1.285 12 A HN 0.386 nan 8.150 nan 0.000 0.427 13 R N 0.217 120.856 120.500 0.231 0.000 2.092 13 R HA 0.107 4.447 4.340 -0.000 0.000 0.226 13 R C 1.915 178.361 176.300 0.242 0.000 1.140 13 R CA 2.095 58.324 56.100 0.215 0.000 0.910 13 R CB -0.730 29.640 30.300 0.117 0.000 0.822 13 R HN 1.604 nan 8.270 nan 0.000 0.433 14 G N 0.738 109.689 108.800 0.252 0.000 2.672 14 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.356 14 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.356 14 G C 0.582 175.526 174.900 0.073 0.000 1.312 14 G CA 1.113 46.371 45.100 0.263 0.000 0.980 14 G HN 0.449 nan 8.290 nan 0.000 0.540 15 R N -0.552 119.934 120.500 -0.024 0.000 2.310 15 R HA 0.257 4.597 4.340 -0.000 0.000 0.202 15 R C 2.178 178.277 176.300 -0.335 0.000 0.933 15 R CA 0.839 56.856 56.100 -0.138 0.000 1.054 15 R CB 0.001 30.288 30.300 -0.020 0.000 0.985 15 R HN 0.389 nan 8.270 nan 0.000 0.489 16 M N 0.124 119.380 119.600 -0.573 0.000 2.414 16 M HA 0.081 4.560 4.480 -0.000 0.000 0.251 16 M C 1.558 177.779 176.300 -0.132 0.000 1.116 16 M CA 1.034 56.070 55.300 -0.440 0.000 1.056 16 M CB 0.508 32.725 32.600 -0.640 0.000 1.388 16 M HN -0.178 nan 8.290 nan 0.000 0.487 17 E N -0.225 119.970 120.200 -0.007 0.000 2.106 17 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 17 E C 1.838 178.569 176.600 0.217 0.000 0.984 17 E CA 1.781 58.296 56.400 0.191 0.000 0.806 17 E CB -0.118 29.757 29.700 0.291 0.000 0.750 17 E HN 0.600 nan 8.360 nan 0.000 0.458 18 S N -1.339 114.389 115.700 0.046 0.000 2.419 18 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 18 S C 2.046 176.588 174.600 -0.096 0.000 1.016 18 S CA 1.484 59.608 58.200 -0.126 0.000 0.974 18 S CB -0.663 62.373 63.200 -0.274 0.000 0.786 18 S HN 0.216 nan 8.310 nan 0.000 0.492 19 T N 2.194 116.693 114.554 -0.092 0.000 2.812 19 T HA 0.058 4.408 4.350 -0.000 0.000 0.264 19 T C 1.991 176.549 174.700 -0.237 0.000 1.042 19 T CA 1.080 63.089 62.100 -0.151 0.000 1.140 19 T CB -0.204 68.562 68.868 -0.170 0.000 0.870 19 T HN 0.455 nan 8.240 nan 0.000 0.445 20 R N -0.210 120.170 120.500 -0.201 0.000 2.083 20 R HA -0.108 4.231 4.340 -0.000 0.000 0.237 20 R C 2.279 178.349 176.300 -0.384 0.000 1.137 20 R CA 1.592 57.544 56.100 -0.246 0.000 0.951 20 R CB -0.372 30.018 30.300 0.150 0.000 0.851 20 R HN 0.416 nan 8.270 nan 0.000 0.434 21 W N 0.689 121.714 121.300 -0.459 0.000 2.358 21 W HA -0.166 4.495 4.660 0.000 0.000 0.303 21 W C 2.086 178.310 176.519 -0.492 0.000 1.208 21 W CA 0.750 57.704 57.345 -0.651 0.000 1.274 21 W CB -0.498 28.775 29.460 -0.312 0.000 1.138 21 W HN 0.071 nan 8.180 nan 0.000 0.515 22 L N -0.196 120.974 121.223 -0.089 0.000 2.027 22 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 22 L C 2.169 178.938 176.870 -0.169 0.000 1.074 22 L CA 1.812 56.587 54.840 -0.107 0.000 0.745 22 L CB -1.141 40.861 42.059 -0.095 0.000 0.898 22 L HN -0.030 nan 8.230 nan 0.000 0.433 23 L N -0.949 120.148 121.223 -0.210 0.000 2.046 23 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 23 L C 2.621 179.399 176.870 -0.153 0.000 1.077 23 L CA 1.235 55.955 54.840 -0.200 0.000 0.747 23 L CB -0.811 41.125 42.059 -0.205 0.000 0.896 23 L HN 0.362 nan 8.230 nan 0.000 0.432 24 A N -0.109 122.595 122.820 -0.193 0.000 1.902 24 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 24 A C 2.509 179.956 177.584 -0.229 0.000 1.181 24 A CA 1.705 53.593 52.037 -0.248 0.000 0.623 24 A CB -0.734 17.837 19.000 -0.716 0.000 0.818 24 A HN 0.409 nan 8.150 nan 0.000 0.443 25 A N -0.250 122.429 122.820 -0.235 0.000 1.933 25 A HA 0.173 4.493 4.320 -0.000 0.000 0.218 25 A C 2.363 179.887 177.584 -0.101 0.000 1.175 25 A CA 1.936 53.905 52.037 -0.114 0.000 0.628 25 A CB -0.826 18.154 19.000 -0.035 0.000 0.814 25 A HN 1.102 nan 8.150 nan 0.000 0.444 26 A N -1.950 120.776 122.820 -0.156 0.000 2.167 26 A HA 0.385 4.705 4.320 -0.000 0.000 0.214 26 A C 1.805 179.267 177.584 -0.203 0.000 1.151 26 A CA 1.330 53.249 52.037 -0.196 0.000 0.735 26 A CB -0.845 17.928 19.000 -0.379 0.000 0.802 26 A HN 1.930 nan 8.150 nan 0.000 0.467 27 G N -1.847 106.853 108.800 -0.166 0.000 2.131 27 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.223 27 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.223 27 G C -0.025 174.798 174.900 -0.128 0.000 0.990 27 G CA 0.033 45.063 45.100 -0.117 0.000 0.671 27 G HN 0.811 nan 8.290 nan 0.000 0.521 28 V N 0.853 120.664 119.914 -0.171 0.000 2.370 28 V HA 0.426 4.546 4.120 -0.000 0.000 0.279 28 V C 0.630 176.720 176.094 -0.007 0.000 1.029 28 V CA -0.665 61.554 62.300 -0.135 0.000 0.870 28 V CB 1.655 33.300 31.823 -0.297 0.000 0.984 28 V HN 0.387 nan 8.190 nan 0.000 0.451 29 E N 4.062 124.245 120.200 -0.028 0.000 2.313 29 E HA 0.520 4.870 4.350 -0.000 0.000 0.276 29 E C -1.024 175.575 176.600 -0.003 0.000 1.031 29 E CA -0.189 56.148 56.400 -0.105 0.000 0.857 29 E CB 1.030 30.665 29.700 -0.110 0.000 1.040 29 E HN 0.592 nan 8.360 nan 0.000 0.408 30 F N -0.089 119.832 119.950 -0.049 0.000 2.629 30 F HA 0.561 5.088 4.527 0.000 0.000 0.316 30 F C -0.541 175.221 175.800 -0.063 0.000 1.081 30 F CA -1.162 56.808 58.000 -0.049 0.000 0.954 30 F CB 0.984 39.954 39.000 -0.050 0.000 1.337 30 F HN 0.198 nan 8.300 nan 0.000 0.474 31 E N 0.314 120.616 120.200 0.171 0.000 2.221 31 E HA 0.464 4.814 4.350 -0.000 0.000 0.268 31 E C -1.399 175.213 176.600 0.021 0.000 0.933 31 E CA -1.059 55.354 56.400 0.022 0.000 0.809 31 E CB 2.395 32.071 29.700 -0.040 0.000 1.190 31 E HN 0.623 nan 8.360 nan 0.000 0.406 32 E N 1.745 121.841 120.200 -0.174 0.000 2.234 32 E HA 0.278 4.628 4.350 -0.000 0.000 0.266 32 E C -1.040 175.193 176.600 -0.612 0.000 0.877 32 E CA -1.005 55.154 56.400 -0.401 0.000 0.758 32 E CB 1.590 30.943 29.700 -0.578 0.000 1.170 32 E HN 0.118 nan 8.360 nan 0.000 0.415 33 K N 3.079 123.143 120.400 -0.561 0.000 2.464 33 K HA 0.355 4.675 4.320 -0.000 0.000 0.252 33 K C -0.791 175.664 176.600 -0.243 0.000 1.000 33 K CA -0.591 55.451 56.287 -0.408 0.000 0.951 33 K CB 0.379 32.646 32.500 -0.389 0.000 1.183 33 K HN 0.293 nan 8.250 nan 0.000 0.445 34 F N 2.197 122.135 119.950 -0.020 0.000 2.427 34 F HA 0.316 4.843 4.527 -0.000 0.000 0.352 34 F C 1.097 176.892 175.800 -0.008 0.000 1.100 34 F CA -1.056 56.946 58.000 0.003 0.000 1.191 34 F CB 0.413 39.436 39.000 0.039 0.000 1.128 34 F HN 0.276 nan 8.300 nan 0.000 0.533 35 I N 5.220 125.894 120.570 0.174 0.000 2.396 35 I HA 0.128 4.298 4.170 -0.000 0.000 0.289 35 I C 0.892 177.083 176.117 0.123 0.000 1.056 35 I CA -0.159 61.192 61.300 0.085 0.000 1.365 35 I CB 0.793 38.752 38.000 -0.069 0.000 1.407 35 I HN 0.511 nan 8.210 nan 0.000 0.509 36 K N 3.636 124.078 120.400 0.071 0.000 2.399 36 K HA 0.213 4.533 4.320 -0.000 0.000 0.196 36 K C 0.259 176.847 176.600 -0.020 0.000 1.103 36 K CA 0.307 56.599 56.287 0.009 0.000 0.986 36 K CB 0.526 33.041 32.500 0.025 0.000 0.952 36 K HN 0.699 nan 8.250 nan 0.000 0.541 37 S N -1.535 114.170 115.700 0.008 0.000 2.618 37 S HA 0.629 5.099 4.470 -0.000 0.000 0.277 37 S C 0.874 175.484 174.600 0.015 0.000 1.138 37 S CA -0.296 57.902 58.200 -0.003 0.000 0.844 37 S CB 1.780 64.978 63.200 -0.003 0.000 1.127 37 S HN -0.022 nan 8.310 nan 0.000 0.474 38 A N 0.662 123.486 122.820 0.006 0.000 2.032 38 A HA -0.124 4.196 4.320 -0.000 0.000 0.221 38 A C 1.766 179.358 177.584 0.012 0.000 1.165 38 A CA 1.950 53.996 52.037 0.015 0.000 0.645 38 A CB -1.042 17.961 19.000 0.006 0.000 0.807 38 A HN 0.908 nan 8.150 nan 0.000 0.453 39 E N -0.356 119.847 120.200 0.004 0.000 2.152 39 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 39 E C 1.176 177.770 176.600 -0.011 0.000 0.983 39 E CA 0.895 57.292 56.400 -0.005 0.000 0.818 39 E CB -0.118 29.578 29.700 -0.006 0.000 0.758 39 E HN 0.590 nan 8.360 nan 0.000 0.467 40 D N 0.875 121.273 120.400 -0.002 0.000 2.149 40 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 40 D C 1.977 178.262 176.300 -0.024 0.000 0.972 40 D CA 0.528 54.522 54.000 -0.010 0.000 0.835 40 D CB -0.188 40.620 40.800 0.013 0.000 0.966 40 D HN 0.079 nan 8.370 nan 0.000 0.476 41 L N 1.386 122.609 121.223 0.001 0.000 2.056 41 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 41 L C 1.402 178.260 176.870 -0.019 0.000 1.078 41 L CA 1.764 56.605 54.840 0.001 0.000 0.749 41 L CB -0.420 41.669 42.059 0.050 0.000 0.901 41 L HN -0.171 nan 8.230 nan 0.000 0.433 42 D N -0.252 120.139 120.400 -0.015 0.000 2.117 42 D HA -0.238 4.402 4.640 -0.000 0.000 0.197 42 D C 2.043 178.313 176.300 -0.050 0.000 0.987 42 D CA 1.368 55.355 54.000 -0.022 0.000 0.829 42 D CB -0.093 40.699 40.800 -0.015 0.000 0.961 42 D HN 0.452 nan 8.370 nan 0.000 0.460 43 K N 1.058 121.415 120.400 -0.072 0.000 2.026 43 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 43 K C 2.389 178.870 176.600 -0.199 0.000 1.048 43 K CA 0.707 56.924 56.287 -0.117 0.000 0.929 43 K CB -0.290 32.138 32.500 -0.120 0.000 0.713 43 K HN 0.106 nan 8.250 nan 0.000 0.439 44 L N 0.768 121.859 121.223 -0.220 0.000 2.013 44 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 44 L C 2.859 179.643 176.870 -0.145 0.000 1.073 44 L CA 1.612 56.269 54.840 -0.304 0.000 0.753 44 L CB -0.434 41.511 42.059 -0.190 0.000 0.890 44 L HN 0.238 nan 8.230 nan 0.000 0.432 45 R N -0.191 120.268 120.500 -0.068 0.000 2.080 45 R HA -0.158 4.182 4.340 -0.000 0.000 0.236 45 R C 2.116 178.407 176.300 -0.016 0.000 1.137 45 R CA 1.772 57.860 56.100 -0.019 0.000 0.943 45 R CB -0.472 29.825 30.300 -0.005 0.000 0.846 45 R HN 0.415 nan 8.270 nan 0.000 0.431 46 N N 0.710 119.389 118.700 -0.034 0.000 2.244 46 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 46 N C 0.726 176.228 175.510 -0.013 0.000 1.016 46 N CA 1.125 54.161 53.050 -0.022 0.000 0.866 46 N CB -0.228 38.241 38.487 -0.031 0.000 0.980 46 N HN 0.167 nan 8.380 nan 0.000 0.430 47 D N -0.240 120.138 120.400 -0.036 0.000 2.352 47 D HA 0.123 4.763 4.640 -0.000 0.000 0.232 47 D C 0.965 177.379 176.300 0.191 0.000 1.055 47 D CA 0.293 54.311 54.000 0.031 0.000 0.891 47 D CB -0.401 40.317 40.800 -0.137 0.000 0.897 47 D HN 0.312 nan 8.370 nan 0.000 0.529 48 G N 0.384 109.255 108.800 0.118 0.000 2.198 48 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.260 48 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.260 48 G C 0.679 175.654 174.900 0.125 0.000 1.025 48 G CA 0.180 45.333 45.100 0.089 0.000 0.769 48 G HN 0.325 nan 8.290 nan 0.000 0.507 49 Y N -0.577 119.664 120.300 -0.099 0.000 2.475 49 Y HA 0.360 4.910 4.550 -0.000 0.000 0.289 49 Y C 1.764 177.588 175.900 -0.127 0.000 1.121 49 Y CA 0.582 58.604 58.100 -0.129 0.000 1.257 49 Y CB 0.387 38.742 38.460 -0.175 0.000 1.026 49 Y HN 0.339 nan 8.280 nan 0.000 0.555 50 L N 0.054 121.302 121.223 0.041 0.000 2.342 50 L HA 0.261 4.601 4.340 -0.000 0.000 0.276 50 L C 1.116 177.937 176.870 -0.082 0.000 0.997 50 L CA -0.262 54.575 54.840 -0.006 0.000 0.838 50 L CB 1.646 43.725 42.059 0.033 0.000 1.224 50 L HN 0.070 nan 8.230 nan 0.000 0.416 51 M N 2.579 122.055 119.600 -0.206 0.000 2.159 51 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 51 M C 0.292 176.246 176.300 -0.577 0.000 1.063 51 M CA 2.278 57.296 55.300 -0.469 0.000 1.110 51 M CB 0.202 32.358 32.600 -0.739 0.000 1.374 51 M HN 0.491 nan 8.290 nan 0.000 0.411 52 F N 0.891 120.854 119.950 0.021 0.000 2.668 52 F HA 0.325 4.852 4.527 -0.000 0.000 0.301 52 F C 0.374 176.193 175.800 0.032 0.000 1.106 52 F CA -0.375 57.641 58.000 0.026 0.000 1.289 52 F CB -0.199 38.818 39.000 0.028 0.000 1.006 52 F HN 0.276 nan 8.300 nan 0.000 0.535 53 Q N -0.524 119.351 119.800 0.125 0.000 2.503 53 Q HA -0.242 4.098 4.340 -0.000 0.000 0.267 53 Q C -0.356 175.715 176.000 0.117 0.000 1.030 53 Q CA 0.671 56.533 55.803 0.098 0.000 1.041 53 Q CB -2.071 26.723 28.738 0.093 0.000 1.406 53 Q HN 0.553 nan 8.270 nan 0.000 0.524 54 Q N 0.041 119.926 119.800 0.142 0.000 2.451 54 Q HA 0.742 5.082 4.340 -0.000 0.000 0.281 54 Q C -0.378 175.702 176.000 0.134 0.000 1.099 54 Q CA -0.638 55.254 55.803 0.148 0.000 0.806 54 Q CB 2.841 31.685 28.738 0.177 0.000 1.419 54 Q HN 0.173 nan 8.270 nan 0.000 0.427 55 V N -2.092 117.908 119.914 0.142 0.000 2.994 55 V HA 0.698 4.818 4.120 -0.000 0.000 0.318 55 V C -2.593 173.655 176.094 0.257 0.000 1.085 55 V CA -2.574 59.823 62.300 0.162 0.000 0.998 55 V CB 0.886 32.760 31.823 0.085 0.000 1.063 55 V HN 0.587 nan 8.190 nan 0.000 0.447 56 P HA 0.284 nan 4.420 nan 0.000 0.268 56 P C -0.652 176.709 177.300 0.103 0.000 1.205 56 P CA -0.004 63.172 63.100 0.126 0.000 0.771 56 P CB 0.292 31.957 31.700 -0.058 0.000 0.858 57 M N 2.950 122.620 119.600 0.117 0.000 2.393 57 M HA 0.404 4.884 4.480 -0.000 0.000 0.299 57 M C -1.963 174.409 176.300 0.120 0.000 1.103 57 M CA -0.901 54.450 55.300 0.085 0.000 0.910 57 M CB 2.291 34.922 32.600 0.053 0.000 1.659 57 M HN 0.005 nan 8.290 nan 0.000 0.445 58 V N 4.100 124.049 119.914 0.059 0.000 2.531 58 V HA 0.386 4.506 4.120 -0.000 0.000 0.301 58 V C -0.476 175.632 176.094 0.023 0.000 1.034 58 V CA -0.733 61.603 62.300 0.061 0.000 0.865 58 V CB 2.045 33.865 31.823 -0.005 0.000 0.995 58 V HN 0.799 nan 8.190 nan 0.000 0.424 59 E N 4.960 125.204 120.200 0.074 0.000 2.152 59 E HA 0.570 4.920 4.350 -0.000 0.000 0.285 59 E C -0.776 175.824 176.600 -0.001 0.000 1.043 59 E CA -0.074 56.330 56.400 0.008 0.000 0.839 59 E CB 1.811 31.548 29.700 0.061 0.000 1.069 59 E HN 0.543 nan 8.360 nan 0.000 0.399 60 I N 2.684 123.222 120.570 -0.053 0.000 2.680 60 I HA 0.085 4.255 4.170 -0.000 0.000 0.291 60 I C -1.271 174.811 176.117 -0.057 0.000 1.244 60 I CA -0.511 60.776 61.300 -0.022 0.000 1.042 60 I CB 1.586 39.590 38.000 0.006 0.000 1.277 60 I HN 0.404 nan 8.210 nan 0.000 0.423 61 D N 5.919 126.329 120.400 0.017 0.000 2.686 61 D HA -0.187 4.453 4.640 -0.000 0.000 0.235 61 D C 0.968 177.250 176.300 -0.030 0.000 1.160 61 D CA 1.804 55.819 54.000 0.024 0.000 0.645 61 D CB -1.083 39.777 40.800 0.100 0.000 1.039 61 D HN 1.236 nan 8.370 nan 0.000 0.423 62 G N -1.536 107.237 108.800 -0.044 0.000 2.179 62 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 62 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 62 G C 0.401 175.239 174.900 -0.104 0.000 0.977 62 G CA 0.733 45.795 45.100 -0.064 0.000 0.641 62 G HN 0.468 nan 8.290 nan 0.000 0.533 63 M N -0.609 118.909 119.600 -0.136 0.000 2.705 63 M HA 0.551 5.031 4.480 -0.000 0.000 0.311 63 M C -0.060 176.131 176.300 -0.180 0.000 1.214 63 M CA -0.576 54.622 55.300 -0.171 0.000 0.920 63 M CB 1.905 34.367 32.600 -0.230 0.000 1.687 63 M HN -0.026 nan 8.290 nan 0.000 0.481 64 K N 2.621 122.907 120.400 -0.190 0.000 2.530 64 K HA 0.516 4.836 4.320 -0.000 0.000 0.230 64 K C -1.436 175.076 176.600 -0.147 0.000 1.002 64 K CA -0.197 55.974 56.287 -0.193 0.000 1.014 64 K CB 0.837 33.170 32.500 -0.279 0.000 1.286 64 K HN 0.551 nan 8.250 nan 0.000 0.480 65 L N 3.794 124.944 121.223 -0.121 0.000 2.276 65 L HA 0.402 4.742 4.340 -0.000 0.000 0.286 65 L C 0.370 177.221 176.870 -0.032 0.000 1.061 65 L CA -0.879 53.907 54.840 -0.090 0.000 0.807 65 L CB 1.017 43.007 42.059 -0.115 0.000 1.177 65 L HN 0.290 nan 8.230 nan 0.000 0.429 66 V N 0.541 120.457 119.914 0.003 0.000 3.204 66 V HA 0.614 4.734 4.120 -0.000 0.000 0.316 66 V C -0.802 175.352 176.094 0.100 0.000 1.160 66 V CA -0.785 61.553 62.300 0.062 0.000 1.044 66 V CB 1.717 33.597 31.823 0.096 0.000 1.136 66 V HN 0.812 nan 8.190 nan 0.000 0.455 67 Q N 0.056 119.930 119.800 0.124 0.000 2.798 67 Q HA -0.133 4.207 4.340 -0.000 0.000 0.167 67 Q C 0.927 176.967 176.000 0.067 0.000 1.478 67 Q CA 0.864 56.732 55.803 0.108 0.000 0.498 67 Q CB -1.584 27.234 28.738 0.133 0.000 0.665 67 Q HN 1.209 nan 8.270 nan 0.000 0.319 68 T N 2.238 116.821 114.554 0.049 0.000 2.620 68 T HA -0.268 4.081 4.350 -0.000 0.000 0.267 68 T C 1.694 176.418 174.700 0.041 0.000 1.044 68 T CA 2.068 64.184 62.100 0.028 0.000 1.161 68 T CB -0.023 68.861 68.868 0.026 0.000 0.862 68 T HN 0.469 nan 8.240 nan 0.000 0.438 69 R N 0.831 121.363 120.500 0.053 0.000 2.120 69 R HA 0.066 4.406 4.340 -0.000 0.000 0.234 69 R C 2.850 179.194 176.300 0.075 0.000 1.123 69 R CA 1.143 57.279 56.100 0.060 0.000 0.975 69 R CB -0.464 29.873 30.300 0.061 0.000 0.866 69 R HN 0.415 nan 8.270 nan 0.000 0.446 70 A N 1.355 124.223 122.820 0.080 0.000 1.898 70 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 70 A C 2.138 179.784 177.584 0.102 0.000 1.181 70 A CA 1.121 53.215 52.037 0.095 0.000 0.620 70 A CB -0.417 18.634 19.000 0.085 0.000 0.819 70 A HN 0.149 nan 8.150 nan 0.000 0.442 71 I N -0.263 120.348 120.570 0.069 0.000 2.127 71 I HA -0.293 3.877 4.170 -0.000 0.000 0.241 71 I C 2.431 178.606 176.117 0.096 0.000 1.075 71 I CA 1.364 62.703 61.300 0.065 0.000 1.334 71 I CB -0.417 37.593 38.000 0.017 0.000 1.040 71 I HN 0.282 nan 8.210 nan 0.000 0.405 72 L N 0.342 121.596 121.223 0.051 0.000 2.046 72 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 72 L C 2.337 179.209 176.870 0.004 0.000 1.077 72 L CA 1.289 56.138 54.840 0.016 0.000 0.747 72 L CB -0.779 41.280 42.059 -0.001 0.000 0.896 72 L HN 0.314 nan 8.230 nan 0.000 0.432 73 N N -0.595 118.135 118.700 0.050 0.000 2.120 73 N HA -0.242 4.498 4.740 -0.000 0.000 0.188 73 N C 1.709 177.327 175.510 0.181 0.000 1.024 73 N CA 1.334 54.448 53.050 0.107 0.000 0.852 73 N CB -0.507 38.116 38.487 0.227 0.000 1.003 73 N HN 0.332 nan 8.380 nan 0.000 0.424 74 Y N 1.330 121.673 120.300 0.072 0.000 2.145 74 Y HA -0.069 4.480 4.550 -0.000 0.000 0.286 74 Y C 2.135 178.074 175.900 0.064 0.000 1.145 74 Y CA 1.367 59.505 58.100 0.063 0.000 1.148 74 Y CB -0.329 38.155 38.460 0.040 0.000 0.981 74 Y HN -0.027 nan 8.280 nan 0.000 0.507 75 I N 0.164 120.854 120.570 0.200 0.000 2.163 75 I HA -0.371 3.799 4.170 -0.000 0.000 0.243 75 I C 2.706 178.895 176.117 0.120 0.000 1.085 75 I CA 1.327 62.743 61.300 0.193 0.000 1.347 75 I CB -0.834 37.277 38.000 0.186 0.000 1.044 75 I HN 0.354 nan 8.210 nan 0.000 0.408 76 A N 0.199 123.031 122.820 0.020 0.000 1.883 76 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 76 A C 2.496 180.119 177.584 0.064 0.000 1.186 76 A CA 2.432 54.451 52.037 -0.029 0.000 0.624 76 A CB -0.884 17.927 19.000 -0.316 0.000 0.822 76 A HN 0.409 nan 8.150 nan 0.000 0.444 77 S N -0.493 115.273 115.700 0.110 0.000 2.356 77 S HA -0.180 4.290 4.470 -0.000 0.000 0.223 77 S C 2.004 176.519 174.600 -0.142 0.000 1.032 77 S CA 1.689 59.917 58.200 0.048 0.000 1.005 77 S CB -0.282 62.917 63.200 -0.002 0.000 0.867 77 S HN 0.702 nan 8.310 nan 0.000 0.449 78 K N 0.208 120.409 120.400 -0.332 0.000 2.097 78 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 78 K C 0.615 176.880 176.600 -0.558 0.000 1.049 78 K CA 1.300 57.250 56.287 -0.561 0.000 0.933 78 K CB -0.144 31.837 32.500 -0.864 0.000 0.717 78 K HN 0.393 nan 8.250 nan 0.000 0.442 79 Y N 1.181 121.428 120.300 -0.087 0.000 2.625 79 Y HA 0.253 4.802 4.550 -0.000 0.000 0.285 79 Y C -0.297 175.580 175.900 -0.039 0.000 1.168 79 Y CA -0.533 57.536 58.100 -0.053 0.000 1.250 79 Y CB 0.149 38.583 38.460 -0.044 0.000 1.130 79 Y HN 0.115 nan 8.280 nan 0.000 0.526 80 N N 0.598 119.321 118.700 0.038 0.000 2.740 80 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 80 N C -0.127 175.412 175.510 0.048 0.000 1.062 80 N CA 0.778 53.847 53.050 0.031 0.000 0.704 80 N CB -1.394 37.098 38.487 0.008 0.000 0.968 80 N HN 0.472 nan 8.380 nan 0.000 0.547 81 L N -0.975 120.291 121.223 0.071 0.000 2.910 81 L HA 0.172 4.512 4.340 -0.000 0.000 0.252 81 L C 0.570 177.489 176.870 0.083 0.000 1.195 81 L CA -0.043 54.825 54.840 0.047 0.000 1.003 81 L CB 0.061 42.133 42.059 0.021 0.000 1.328 81 L HN 0.104 nan 8.230 nan 0.000 0.540 82 Y N 0.924 121.216 120.300 -0.013 0.000 2.716 82 Y HA 0.483 5.033 4.550 -0.000 0.000 0.260 82 Y C 1.032 176.916 175.900 -0.028 0.000 1.141 82 Y CA -0.584 57.506 58.100 -0.016 0.000 1.168 82 Y CB 0.120 38.567 38.460 -0.022 0.000 1.189 82 Y HN 0.187 nan 8.280 nan 0.000 0.549 83 G N 1.438 110.321 108.800 0.140 0.000 2.750 83 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.228 83 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.228 83 G C 0.448 175.349 174.900 0.002 0.000 1.367 83 G CA 0.167 45.296 45.100 0.048 0.000 0.871 83 G HN 0.213 nan 8.290 nan 0.000 0.560 84 K N 0.331 120.719 120.400 -0.020 0.000 2.354 84 K HA 0.318 4.637 4.320 -0.000 0.000 0.194 84 K C 0.599 177.171 176.600 -0.046 0.000 1.045 84 K CA 1.638 57.907 56.287 -0.030 0.000 1.026 84 K CB 0.137 32.623 32.500 -0.023 0.000 0.866 84 K HN 0.980 nan 8.250 nan 0.000 0.530 85 D N -2.849 117.516 120.400 -0.059 0.000 2.692 85 D HA 0.038 4.678 4.640 -0.000 0.000 0.303 85 D C 0.690 176.935 176.300 -0.093 0.000 1.278 85 D CA -0.631 53.328 54.000 -0.069 0.000 0.852 85 D CB -0.103 40.669 40.800 -0.047 0.000 1.375 85 D HN -0.118 nan 8.370 nan 0.000 0.453 86 I N 0.096 120.613 120.570 -0.089 0.000 2.208 86 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 86 I C 1.683 177.751 176.117 -0.083 0.000 1.097 86 I CA 1.351 62.593 61.300 -0.097 0.000 1.363 86 I CB -0.031 37.925 38.000 -0.073 0.000 1.051 86 I HN 0.336 nan 8.210 nan 0.000 0.413 87 K N 0.354 120.719 120.400 -0.059 0.000 2.057 87 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 87 K C 1.944 178.511 176.600 -0.055 0.000 1.049 87 K CA 1.649 57.908 56.287 -0.047 0.000 0.931 87 K CB -0.164 32.319 32.500 -0.027 0.000 0.714 87 K HN 0.509 nan 8.250 nan 0.000 0.440 88 E N 0.513 120.681 120.200 -0.054 0.000 2.072 88 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 88 E C 2.117 178.681 176.600 -0.059 0.000 0.985 88 E CA 0.682 57.051 56.400 -0.051 0.000 0.801 88 E CB 0.031 29.713 29.700 -0.030 0.000 0.750 88 E HN 0.205 nan 8.360 nan 0.000 0.452 89 R N 0.559 121.006 120.500 -0.088 0.000 2.103 89 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 89 R C 2.374 178.636 176.300 -0.062 0.000 1.142 89 R CA 1.340 57.366 56.100 -0.123 0.000 0.960 89 R CB -0.371 29.736 30.300 -0.321 0.000 0.858 89 R HN 0.118 nan 8.270 nan 0.000 0.439 90 A N 1.054 123.823 122.820 -0.085 0.000 1.902 90 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 90 A C 2.178 179.683 177.584 -0.132 0.000 1.181 90 A CA 1.195 53.186 52.037 -0.076 0.000 0.623 90 A CB -0.513 18.450 19.000 -0.063 0.000 0.818 90 A HN 0.190 nan 8.150 nan 0.000 0.443 91 L N -0.780 120.324 121.223 -0.198 0.000 2.017 91 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 91 L C 2.529 178.965 176.870 -0.723 0.000 1.073 91 L CA 1.373 55.934 54.840 -0.465 0.000 0.745 91 L CB -0.553 41.284 42.059 -0.370 0.000 0.894 91 L HN 0.368 nan 8.230 nan 0.000 0.432 92 I N -0.155 120.222 120.570 -0.322 0.000 2.163 92 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 92 I C 2.180 178.280 176.117 -0.028 0.000 1.085 92 I CA 1.333 62.565 61.300 -0.113 0.000 1.347 92 I CB -0.390 37.681 38.000 0.117 0.000 1.044 92 I HN 0.275 nan 8.210 nan 0.000 0.408 93 D N 0.298 120.714 120.400 0.027 0.000 2.117 93 D HA -0.225 4.414 4.640 -0.000 0.000 0.197 93 D C 2.099 178.420 176.300 0.035 0.000 0.987 93 D CA 1.337 55.379 54.000 0.070 0.000 0.829 93 D CB -0.192 40.660 40.800 0.086 0.000 0.961 93 D HN 0.321 nan 8.370 nan 0.000 0.460 94 M N -0.393 119.186 119.600 -0.035 0.000 2.086 94 M HA -0.235 4.244 4.480 -0.000 0.000 0.261 94 M C 1.808 178.232 176.300 0.206 0.000 1.067 94 M CA 1.385 56.707 55.300 0.037 0.000 1.116 94 M CB -0.047 32.540 32.600 -0.022 0.000 1.348 94 M HN -0.045 nan 8.290 nan 0.000 0.407 95 Y N 0.926 121.324 120.300 0.163 0.000 2.163 95 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 95 Y C 2.402 178.442 175.900 0.234 0.000 1.136 95 Y CA 1.311 59.596 58.100 0.308 0.000 1.147 95 Y CB -1.574 37.112 38.460 0.376 0.000 0.987 95 Y HN 0.443 nan 8.280 nan 0.000 0.509 96 I N -1.923 118.783 120.570 0.226 0.000 2.493 96 I HA -0.130 4.039 4.170 -0.000 0.000 0.254 96 I C 1.703 177.816 176.117 -0.007 0.000 1.160 96 I CA 1.661 62.978 61.300 0.028 0.000 1.445 96 I CB -0.328 37.652 38.000 -0.034 0.000 1.086 96 I HN 0.034 nan 8.210 nan 0.000 0.433 97 E N 1.896 122.140 120.200 0.073 0.000 2.152 97 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 97 E C 2.327 178.983 176.600 0.094 0.000 0.983 97 E CA 1.245 57.681 56.400 0.060 0.000 0.818 97 E CB -0.316 29.425 29.700 0.069 0.000 0.758 97 E HN 0.686 nan 8.360 nan 0.000 0.467 98 G N 1.395 110.310 108.800 0.192 0.000 2.421 98 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 98 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 98 G C 1.766 176.747 174.900 0.135 0.000 1.171 98 G CA 0.531 45.802 45.100 0.285 0.000 0.775 98 G HN 0.180 nan 8.290 nan 0.000 0.543 99 I N 1.469 122.110 120.570 0.117 0.000 2.179 99 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 99 I C 3.309 179.315 176.117 -0.185 0.000 1.088 99 I CA 1.048 62.291 61.300 -0.096 0.000 1.357 99 I CB -0.212 37.634 38.000 -0.257 0.000 1.051 99 I HN 0.241 nan 8.210 nan 0.000 0.409 100 A N 0.532 123.243 122.820 -0.181 0.000 1.883 100 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 100 A C 1.969 179.509 177.584 -0.073 0.000 1.186 100 A CA 2.287 54.254 52.037 -0.117 0.000 0.624 100 A CB -0.724 18.233 19.000 -0.072 0.000 0.822 100 A HN 0.366 nan 8.150 nan 0.000 0.444 101 D N -0.532 119.832 120.400 -0.061 0.000 2.116 101 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 101 D C 1.838 178.052 176.300 -0.143 0.000 0.998 101 D CA 1.558 55.529 54.000 -0.050 0.000 0.836 101 D CB -0.459 40.368 40.800 0.044 0.000 0.951 101 D HN 0.368 nan 8.370 nan 0.000 0.449 102 L N 0.658 121.675 121.223 -0.344 0.000 2.072 102 L HA 0.091 4.431 4.340 -0.000 0.000 0.205 102 L C 2.179 178.942 176.870 -0.179 0.000 1.079 102 L CA 2.016 56.605 54.840 -0.418 0.000 0.752 102 L CB -0.972 40.635 42.059 -0.752 0.000 0.906 102 L HN 0.052 nan 8.230 nan 0.000 0.436 103 G N -1.138 107.592 108.800 -0.117 0.000 2.422 103 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 103 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 103 G C 1.499 176.389 174.900 -0.018 0.000 1.146 103 G CA 0.889 45.981 45.100 -0.013 0.000 0.769 103 G HN 0.483 nan 8.290 nan 0.000 0.547 104 E N 0.071 120.254 120.200 -0.027 0.000 2.072 104 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 104 E C 2.582 179.171 176.600 -0.018 0.000 0.985 104 E CA 0.826 57.218 56.400 -0.013 0.000 0.801 104 E CB -0.260 29.438 29.700 -0.004 0.000 0.750 104 E HN 0.445 nan 8.360 nan 0.000 0.452 105 M N -0.173 119.410 119.600 -0.029 0.000 2.082 105 M HA -0.205 4.275 4.480 -0.000 0.000 0.258 105 M C 2.136 178.422 176.300 -0.024 0.000 1.069 105 M CA 1.603 56.890 55.300 -0.022 0.000 1.102 105 M CB -0.343 32.241 32.600 -0.028 0.000 1.336 105 M HN 0.207 nan 8.290 nan 0.000 0.404 106 I N -0.420 120.131 120.570 -0.033 0.000 2.286 106 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 106 I C 2.353 178.443 176.117 -0.044 0.000 1.104 106 I CA 0.656 61.938 61.300 -0.031 0.000 1.397 106 I CB -0.367 37.623 38.000 -0.018 0.000 1.072 106 I HN 0.256 nan 8.210 nan 0.000 0.417 107 L N 0.868 122.062 121.223 -0.050 0.000 2.042 107 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 107 L C 2.045 178.899 176.870 -0.027 0.000 1.076 107 L CA 1.962 56.771 54.840 -0.052 0.000 0.749 107 L CB -0.319 41.720 42.059 -0.033 0.000 0.893 107 L HN 0.164 nan 8.230 nan 0.000 0.432 108 L N -1.262 119.952 121.223 -0.015 0.000 2.591 108 L HA -0.007 4.333 4.340 -0.000 0.000 0.228 108 L C 2.037 178.901 176.870 -0.010 0.000 1.133 108 L CA -0.317 54.519 54.840 -0.007 0.000 0.880 108 L CB -0.290 41.770 42.059 0.001 0.000 1.033 108 L HN 0.293 nan 8.230 nan 0.000 0.450 109 L N 2.062 123.276 121.223 -0.015 0.000 1.994 109 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 109 L C -0.415 176.448 176.870 -0.013 0.000 1.071 109 L CA 2.145 56.978 54.840 -0.013 0.000 0.745 109 L CB -1.330 40.720 42.059 -0.014 0.000 0.892 109 L HN 0.125 nan 8.230 nan 0.000 0.431 110 P HA -0.061 nan 4.420 nan 0.000 0.239 110 P C 1.221 178.511 177.300 -0.017 0.000 1.184 110 P CA 0.874 63.963 63.100 -0.018 0.000 0.760 110 P CB 0.157 31.842 31.700 -0.025 0.000 0.884 111 V N -0.397 119.509 119.914 -0.014 0.000 3.605 111 V HA 0.031 4.151 4.120 -0.000 0.000 0.284 111 V C 1.547 177.637 176.094 -0.007 0.000 1.386 111 V CA 0.172 62.465 62.300 -0.011 0.000 1.053 111 V CB -0.046 31.772 31.823 -0.008 0.000 0.857 111 V HN 0.288 nan 8.190 nan 0.000 0.436 112 C N 0.589 119.885 119.300 -0.006 0.000 2.656 112 C HA 0.463 4.923 4.460 -0.000 0.000 0.391 112 C C -2.042 172.946 174.990 -0.004 0.000 1.300 112 C CA -2.069 56.947 59.018 -0.003 0.000 2.302 112 C CB -0.185 27.553 27.740 -0.002 0.000 2.655 112 C HN 0.257 nan 8.230 nan 0.000 0.656 113 P HA 0.111 nan 4.420 nan 0.000 0.260 113 P C -1.878 175.420 177.300 -0.003 0.000 1.172 113 P CA -0.343 62.755 63.100 -0.003 0.000 0.760 113 P CB -0.111 31.588 31.700 -0.001 0.000 0.773 114 P HA -0.248 nan 4.420 nan 0.000 0.217 114 P C 1.440 178.739 177.300 -0.002 0.000 1.151 114 P CA 1.487 64.585 63.100 -0.004 0.000 0.849 114 P CB -0.176 31.521 31.700 -0.005 0.000 0.787 115 E N 0.476 120.675 120.200 -0.002 0.000 2.338 115 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 115 E C 1.152 177.751 176.600 -0.000 0.000 1.007 115 E CA 1.344 57.743 56.400 -0.001 0.000 0.849 115 E CB -0.740 28.960 29.700 -0.001 0.000 0.774 115 E HN 0.380 nan 8.360 nan 0.000 0.506 116 E N 0.545 120.744 120.200 -0.000 0.000 2.474 116 E HA 0.039 4.389 4.350 -0.000 0.000 0.194 116 E C 1.735 178.335 176.600 0.000 0.000 1.041 116 E CA -0.044 56.356 56.400 0.000 0.000 0.874 116 E CB 0.221 29.922 29.700 0.001 0.000 0.914 116 E HN 0.167 nan 8.360 nan 0.000 0.498 117 K N 1.162 121.561 120.400 -0.001 0.000 2.057 117 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 117 K C 1.280 177.880 176.600 0.000 0.000 1.049 117 K CA 1.616 57.903 56.287 -0.001 0.000 0.931 117 K CB 0.189 32.687 32.500 -0.002 0.000 0.714 117 K HN -0.027 nan 8.250 nan 0.000 0.440 118 D N 0.088 120.488 120.400 0.001 0.000 2.097 118 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 118 D C 1.797 178.098 176.300 0.002 0.000 0.984 118 D CA 1.401 55.401 54.000 0.001 0.000 0.826 118 D CB -0.311 40.490 40.800 0.002 0.000 0.973 118 D HN 0.324 nan 8.370 nan 0.000 0.460 119 A N 1.124 123.945 122.820 0.002 0.000 1.908 119 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 119 A C 2.071 179.657 177.584 0.003 0.000 1.181 119 A CA 1.561 53.599 52.037 0.003 0.000 0.627 119 A CB -0.389 18.613 19.000 0.003 0.000 0.818 119 A HN 0.130 nan 8.150 nan 0.000 0.445 120 K N -1.057 119.345 120.400 0.003 0.000 2.057 120 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 120 K C 1.967 178.568 176.600 0.002 0.000 1.050 120 K CA 1.328 57.617 56.287 0.003 0.000 0.935 120 K CB -0.378 32.123 32.500 0.002 0.000 0.715 120 K HN 0.408 nan 8.250 nan 0.000 0.439 121 L N 1.184 122.407 121.223 0.000 0.000 2.046 121 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 121 L C 2.160 179.029 176.870 -0.001 0.000 1.077 121 L CA 1.825 56.664 54.840 -0.001 0.000 0.747 121 L CB -0.628 41.431 42.059 0.000 0.000 0.896 121 L HN 0.100 nan 8.230 nan 0.000 0.432 122 A N -0.683 122.138 122.820 0.001 0.000 1.898 122 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 122 A C 2.227 179.813 177.584 0.002 0.000 1.181 122 A CA 1.781 53.819 52.037 0.002 0.000 0.620 122 A CB -0.995 18.007 19.000 0.003 0.000 0.819 122 A HN 0.477 nan 8.150 nan 0.000 0.442 123 L N 0.061 121.287 121.223 0.005 0.000 2.046 123 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 123 L C 2.203 179.081 176.870 0.013 0.000 1.077 123 L CA 1.631 56.476 54.840 0.009 0.000 0.747 123 L CB -0.473 41.593 42.059 0.012 0.000 0.896 123 L HN 0.441 nan 8.230 nan 0.000 0.432 124 I N -0.650 119.924 120.570 0.006 0.000 2.208 124 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 124 I C 2.383 178.487 176.117 -0.021 0.000 1.097 124 I CA 1.451 62.749 61.300 -0.002 0.000 1.363 124 I CB -0.347 37.644 38.000 -0.015 0.000 1.051 124 I HN 0.269 nan 8.210 nan 0.000 0.413 125 K N 0.198 120.585 120.400 -0.023 0.000 2.103 125 K HA -0.207 4.113 4.320 -0.000 0.000 0.204 125 K C 2.009 178.591 176.600 -0.030 0.000 1.052 125 K CA 1.222 57.486 56.287 -0.038 0.000 0.945 125 K CB -0.109 32.380 32.500 -0.017 0.000 0.722 125 K HN 0.181 nan 8.250 nan 0.000 0.443 126 E N 1.895 122.090 120.200 -0.008 0.000 2.077 126 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 126 E C 1.571 178.170 176.600 -0.001 0.000 0.989 126 E CA 1.582 57.982 56.400 0.000 0.000 0.800 126 E CB 0.143 29.845 29.700 0.004 0.000 0.746 126 E HN 0.127 nan 8.360 nan 0.000 0.452 127 K N -0.070 120.340 120.400 0.016 0.000 2.057 127 K HA -0.087 4.232 4.320 -0.000 0.000 0.207 127 K C 2.252 178.894 176.600 0.069 0.000 1.049 127 K CA 1.526 57.849 56.287 0.059 0.000 0.931 127 K CB -0.220 32.394 32.500 0.189 0.000 0.714 127 K HN 0.212 nan 8.250 nan 0.000 0.440 128 I N 1.170 121.717 120.570 -0.038 0.000 2.179 128 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 128 I C 2.428 178.374 176.117 -0.286 0.000 1.088 128 I CA 1.202 62.317 61.300 -0.310 0.000 1.357 128 I CB -0.117 37.553 38.000 -0.550 0.000 1.051 128 I HN 0.057 nan 8.210 nan 0.000 0.409 129 K N 0.920 121.263 120.400 -0.094 0.000 2.155 129 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 129 K C 1.525 178.223 176.600 0.164 0.000 1.052 129 K CA 1.547 57.902 56.287 0.112 0.000 0.948 129 K CB -0.024 32.546 32.500 0.117 0.000 0.728 129 K HN 0.241 nan 8.250 nan 0.000 0.448 130 N N -0.697 118.035 118.700 0.053 0.000 2.273 130 N HA 0.068 4.808 4.740 -0.000 0.000 0.192 130 N C 1.254 176.743 175.510 -0.035 0.000 1.132 130 N CA 0.289 53.360 53.050 0.035 0.000 0.887 130 N CB 0.736 39.228 38.487 0.009 0.000 1.048 130 N HN 0.203 nan 8.380 nan 0.000 0.490 131 R N -0.908 119.527 120.500 -0.109 0.000 2.411 131 R HA 0.152 4.492 4.340 -0.000 0.000 0.176 131 R C 1.258 177.367 176.300 -0.319 0.000 1.072 131 R CA 0.117 56.048 56.100 -0.282 0.000 1.132 131 R CB -0.129 29.894 30.300 -0.462 0.000 1.203 131 R HN -0.112 nan 8.270 nan 0.000 0.537 132 Y N -0.022 120.251 120.300 -0.045 0.000 2.176 132 Y HA -0.018 4.532 4.550 -0.000 0.000 0.291 132 Y C 2.058 178.053 175.900 0.159 0.000 1.122 132 Y CA 1.233 59.349 58.100 0.027 0.000 1.128 132 Y CB -0.311 38.204 38.460 0.092 0.000 1.005 132 Y HN 0.055 nan 8.280 nan 0.000 0.509 133 F N -0.155 119.736 119.950 -0.098 0.000 2.146 133 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 133 F C -0.526 175.007 175.800 -0.445 0.000 1.096 133 F CA 0.310 58.023 58.000 -0.478 0.000 1.275 133 F CB -2.297 35.991 39.000 -1.187 0.000 1.008 133 F HN 0.053 nan 8.300 nan 0.000 0.480 134 P HA -0.152 nan 4.420 nan 0.000 0.215 134 P C 1.672 178.977 177.300 0.008 0.000 1.153 134 P CA 2.288 65.472 63.100 0.139 0.000 0.853 134 P CB -0.180 31.615 31.700 0.159 0.000 0.788 135 A N -1.009 121.742 122.820 -0.115 0.000 1.873 135 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 135 A C 2.002 179.402 177.584 -0.305 0.000 1.193 135 A CA 1.901 53.774 52.037 -0.273 0.000 0.629 135 A CB -1.871 16.841 19.000 -0.480 0.000 0.826 135 A HN 0.080 nan 8.150 nan 0.000 0.447 136 F N -0.488 119.409 119.950 -0.089 0.000 2.163 136 F HA -0.014 4.513 4.527 0.000 0.000 0.297 136 F C 2.298 178.022 175.800 -0.126 0.000 1.094 136 F CA 1.391 59.292 58.000 -0.165 0.000 1.290 136 F CB -0.765 38.129 39.000 -0.177 0.000 1.017 136 F HN 0.326 nan 8.300 nan 0.000 0.483 137 E N 1.035 121.284 120.200 0.081 0.000 2.086 137 E HA -0.279 4.071 4.350 -0.000 0.000 0.200 137 E C 2.242 178.881 176.600 0.066 0.000 1.012 137 E CA 1.900 58.358 56.400 0.098 0.000 0.812 137 E CB -0.266 29.584 29.700 0.250 0.000 0.743 137 E HN 0.267 nan 8.360 nan 0.000 0.453 138 K N -0.265 120.159 120.400 0.039 0.000 2.063 138 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 138 K C 2.013 178.611 176.600 -0.002 0.000 1.048 138 K CA 1.592 57.883 56.287 0.008 0.000 0.928 138 K CB -0.140 32.350 32.500 -0.017 0.000 0.713 138 K HN 0.111 nan 8.250 nan 0.000 0.442 139 V N 1.850 121.762 119.914 -0.004 0.000 2.295 139 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 139 V C 2.387 178.577 176.094 0.160 0.000 1.049 139 V CA 1.743 64.082 62.300 0.065 0.000 1.024 139 V CB -0.382 31.411 31.823 -0.050 0.000 0.648 139 V HN 0.321 nan 8.190 nan 0.000 0.447 140 L N -0.284 120.996 121.223 0.095 0.000 2.046 140 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 140 L C 2.616 179.531 176.870 0.076 0.000 1.077 140 L CA 1.818 56.714 54.840 0.094 0.000 0.747 140 L CB -0.654 41.427 42.059 0.036 0.000 0.896 140 L HN 0.298 nan 8.230 nan 0.000 0.432 141 K N 0.234 120.658 120.400 0.039 0.000 2.057 141 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 141 K C 2.378 178.965 176.600 -0.022 0.000 1.050 141 K CA 1.725 58.020 56.287 0.013 0.000 0.935 141 K CB -0.042 32.463 32.500 0.009 0.000 0.715 141 K HN 0.347 nan 8.250 nan 0.000 0.439 142 S N -0.201 115.452 115.700 -0.078 0.000 2.423 142 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 142 S C 1.626 176.046 174.600 -0.301 0.000 1.014 142 S CA 0.815 58.893 58.200 -0.204 0.000 0.965 142 S CB -0.374 62.652 63.200 -0.290 0.000 0.785 142 S HN 0.414 nan 8.310 nan 0.000 0.495 143 H N 0.484 119.574 119.070 0.034 0.000 2.553 143 H HA 0.290 4.845 4.556 -0.000 0.000 0.276 143 H C 1.971 177.317 175.328 0.031 0.000 0.979 143 H CA 0.522 56.594 56.048 0.041 0.000 1.268 143 H CB -0.217 29.582 29.762 0.060 0.000 1.450 143 H HN 0.587 nan 8.280 nan 0.000 0.527 144 G N 1.637 110.505 108.800 0.113 0.000 2.179 144 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.257 144 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.257 144 G C 0.120 175.060 174.900 0.068 0.000 1.010 144 G CA 0.487 45.627 45.100 0.066 0.000 0.736 144 G HN 0.413 nan 8.290 nan 0.000 0.513 145 Q N -1.199 118.658 119.800 0.094 0.000 2.240 145 Q HA 0.487 4.827 4.340 -0.000 0.000 0.260 145 Q C 0.389 176.379 176.000 -0.016 0.000 1.018 145 Q CA -0.894 54.946 55.803 0.061 0.000 0.898 145 Q CB 0.971 29.770 28.738 0.103 0.000 1.301 145 Q HN 0.059 nan 8.270 nan 0.000 0.469 146 D N -0.645 119.695 120.400 -0.100 0.000 2.289 146 D HA 0.013 4.653 4.640 -0.000 0.000 0.207 146 D C -0.496 175.462 176.300 -0.571 0.000 0.966 146 D CA 1.179 54.960 54.000 -0.365 0.000 0.868 146 D CB 0.335 40.804 40.800 -0.551 0.000 0.943 146 D HN 0.269 nan 8.370 nan 0.000 0.514 147 Y N -0.734 119.579 120.300 0.023 0.000 2.562 147 Y HA 0.330 4.880 4.550 -0.000 0.000 0.343 147 Y C 1.203 177.118 175.900 0.024 0.000 1.025 147 Y CA -0.848 57.264 58.100 0.021 0.000 1.082 147 Y CB 1.367 39.840 38.460 0.022 0.000 1.264 147 Y HN -0.362 nan 8.280 nan 0.000 0.478 148 L N 0.670 122.013 121.223 0.200 0.000 2.093 148 L HA -0.000 4.339 4.340 -0.000 0.000 0.208 148 L C -0.254 176.714 176.870 0.162 0.000 1.085 148 L CA 0.986 55.930 54.840 0.174 0.000 0.755 148 L CB -0.072 42.131 42.059 0.239 0.000 0.904 148 L HN 0.317 nan 8.230 nan 0.000 0.435 149 V N -0.989 119.016 119.914 0.152 0.000 2.638 149 V HA 0.538 4.657 4.120 -0.000 0.000 0.306 149 V C 0.664 176.777 176.094 0.031 0.000 1.052 149 V CA -0.330 62.009 62.300 0.065 0.000 0.885 149 V CB 1.261 33.136 31.823 0.086 0.000 0.999 149 V HN 0.352 nan 8.190 nan 0.000 0.424 150 G N 3.623 112.412 108.800 -0.017 0.000 2.179 150 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.257 150 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.257 150 G C 0.495 175.406 174.900 0.018 0.000 1.010 150 G CA 0.771 45.867 45.100 -0.006 0.000 0.736 150 G HN 1.252 nan 8.290 nan 0.000 0.513 151 N N -1.385 117.351 118.700 0.061 0.000 2.716 151 N HA -0.242 4.498 4.740 -0.000 0.000 0.250 151 N C 0.043 175.607 175.510 0.090 0.000 1.033 151 N CA 1.827 54.963 53.050 0.142 0.000 0.727 151 N CB -0.420 38.129 38.487 0.105 0.000 0.950 151 N HN 1.072 nan 8.380 nan 0.000 0.541 152 K N 0.274 120.635 120.400 -0.066 0.000 2.562 152 K HA 0.366 4.686 4.320 -0.000 0.000 0.267 152 K C -1.161 175.100 176.600 -0.565 0.000 0.938 152 K CA -0.813 55.255 56.287 -0.366 0.000 0.840 152 K CB 1.001 33.408 32.500 -0.155 0.000 1.390 152 K HN 0.039 nan 8.250 nan 0.000 0.428 153 L N 2.931 123.685 121.223 -0.782 0.000 2.453 153 L HA 0.361 4.701 4.340 -0.000 0.000 0.272 153 L C -0.642 176.136 176.870 -0.153 0.000 1.182 153 L CA 1.130 55.681 54.840 -0.482 0.000 0.858 153 L CB 0.840 42.709 42.059 -0.317 0.000 1.120 153 L HN 0.796 nan 8.230 nan 0.000 0.474 154 S N 3.932 119.614 115.700 -0.029 0.000 2.685 154 S HA 0.508 4.977 4.470 -0.000 0.000 0.282 154 S C 0.674 175.293 174.600 0.031 0.000 1.159 154 S CA -0.393 57.816 58.200 0.015 0.000 0.833 154 S CB 1.216 64.447 63.200 0.050 0.000 1.151 154 S HN 0.792 nan 8.310 nan 0.000 0.485 155 R N 0.099 120.602 120.500 0.005 0.000 2.193 155 R HA 0.046 4.385 4.340 -0.000 0.000 0.229 155 R C 1.832 178.153 176.300 0.035 0.000 1.110 155 R CA 1.381 57.475 56.100 -0.009 0.000 0.988 155 R CB -0.957 29.285 30.300 -0.096 0.000 0.871 155 R HN 0.631 nan 8.270 nan 0.000 0.458 156 A N 2.053 124.911 122.820 0.064 0.000 1.897 156 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 156 A C 1.582 179.196 177.584 0.050 0.000 1.181 156 A CA 1.487 53.584 52.037 0.099 0.000 0.620 156 A CB -0.280 18.855 19.000 0.224 0.000 0.821 156 A HN 0.376 nan 8.150 nan 0.000 0.443 157 D N 0.272 120.717 120.400 0.076 0.000 2.097 157 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 157 D C 1.908 178.219 176.300 0.018 0.000 0.989 157 D CA 1.462 55.495 54.000 0.056 0.000 0.827 157 D CB -0.354 40.549 40.800 0.171 0.000 0.966 157 D HN 0.512 nan 8.370 nan 0.000 0.456 158 I N 0.446 121.041 120.570 0.041 0.000 2.179 158 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 158 I C 2.496 178.544 176.117 -0.115 0.000 1.088 158 I CA 1.268 62.582 61.300 0.023 0.000 1.357 158 I CB -0.335 37.697 38.000 0.055 0.000 1.051 158 I HN 0.070 nan 8.210 nan 0.000 0.409 159 H N -0.075 118.884 119.070 -0.184 0.000 2.428 159 H HA -0.137 4.419 4.556 -0.000 0.000 0.296 159 H C 2.085 177.225 175.328 -0.313 0.000 1.062 159 H CA 0.723 56.613 56.048 -0.263 0.000 1.350 159 H CB 0.340 30.004 29.762 -0.163 0.000 1.403 159 H HN 0.166 nan 8.280 nan 0.000 0.533 160 L N 0.130 121.261 121.223 -0.154 0.000 2.027 160 L HA -0.125 4.215 4.340 -0.000 0.000 0.206 160 L C 2.100 178.797 176.870 -0.287 0.000 1.074 160 L CA 1.190 55.842 54.840 -0.314 0.000 0.745 160 L CB -0.586 41.190 42.059 -0.471 0.000 0.898 160 L HN 0.126 nan 8.230 nan 0.000 0.433 161 V N 0.030 119.801 119.914 -0.239 0.000 2.407 161 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 161 V C 2.592 178.497 176.094 -0.315 0.000 1.055 161 V CA 1.936 64.118 62.300 -0.197 0.000 1.049 161 V CB -0.734 31.073 31.823 -0.027 0.000 0.662 161 V HN 0.634 nan 8.190 nan 0.000 0.455 162 E N 0.091 119.860 120.200 -0.719 0.000 2.070 162 E HA -0.300 4.050 4.350 -0.000 0.000 0.197 162 E C 2.193 178.308 176.600 -0.809 0.000 1.004 162 E CA 1.925 57.605 56.400 -1.201 0.000 0.805 162 E CB -0.202 28.580 29.700 -1.530 0.000 0.744 162 E HN 0.483 nan 8.360 nan 0.000 0.451 163 L N 0.818 121.793 121.223 -0.414 0.000 2.083 163 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 163 L C 2.185 178.996 176.870 -0.098 0.000 1.083 163 L CA 1.420 56.162 54.840 -0.164 0.000 0.752 163 L CB -0.232 41.793 42.059 -0.057 0.000 0.899 163 L HN 0.232 nan 8.230 nan 0.000 0.433 164 L N -1.957 119.169 121.223 -0.162 0.000 2.083 164 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 164 L C 2.432 179.200 176.870 -0.170 0.000 1.083 164 L CA 1.257 56.011 54.840 -0.143 0.000 0.752 164 L CB -0.891 40.997 42.059 -0.286 0.000 0.899 164 L HN 0.252 nan 8.230 nan 0.000 0.433 165 Y N -0.992 119.206 120.300 -0.169 0.000 2.181 165 Y HA -0.267 4.283 4.550 -0.000 0.000 0.288 165 Y C 2.564 178.467 175.900 0.006 0.000 1.146 165 Y CA 1.594 59.634 58.100 -0.100 0.000 1.164 165 Y CB -0.572 37.823 38.460 -0.109 0.000 0.982 165 Y HN 0.042 nan 8.280 nan 0.000 0.515 166 Y N -1.388 119.020 120.300 0.180 0.000 2.181 166 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 166 Y C 2.522 178.473 175.900 0.085 0.000 1.146 166 Y CA 0.518 58.688 58.100 0.117 0.000 1.164 166 Y CB -1.336 37.167 38.460 0.071 0.000 0.982 166 Y HN -0.098 nan 8.280 nan 0.000 0.515 167 V N 0.156 120.203 119.914 0.222 0.000 2.427 167 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 167 V C 2.340 178.513 176.094 0.133 0.000 1.051 167 V CA 1.998 64.391 62.300 0.154 0.000 1.048 167 V CB -0.557 31.380 31.823 0.190 0.000 0.666 167 V HN 0.394 nan 8.190 nan 0.000 0.456 168 E N 0.422 120.693 120.200 0.118 0.000 2.085 168 E HA -0.295 4.055 4.350 -0.000 0.000 0.194 168 E C 2.134 178.801 176.600 0.111 0.000 0.994 168 E CA 1.842 58.296 56.400 0.090 0.000 0.801 168 E CB -0.111 29.609 29.700 0.032 0.000 0.743 168 E HN 0.718 nan 8.360 nan 0.000 0.453 169 E N 0.093 120.384 120.200 0.153 0.000 2.118 169 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 169 E C 2.115 178.775 176.600 0.100 0.000 0.992 169 E CA 1.011 57.495 56.400 0.140 0.000 0.804 169 E CB -0.070 29.740 29.700 0.182 0.000 0.741 169 E HN 0.241 nan 8.360 nan 0.000 0.458 170 L N 0.539 121.821 121.223 0.097 0.000 2.068 170 L HA -0.007 4.333 4.340 -0.000 0.000 0.204 170 L C 0.097 176.997 176.870 0.051 0.000 1.076 170 L CA 1.327 56.205 54.840 0.063 0.000 0.753 170 L CB 0.628 42.719 42.059 0.054 0.000 0.910 170 L HN -0.078 nan 8.230 nan 0.000 0.439 171 D N -2.054 118.382 120.400 0.059 0.000 2.369 171 D HA 0.074 4.714 4.640 -0.000 0.000 0.212 171 D C 0.537 176.879 176.300 0.070 0.000 1.326 171 D CA 0.643 54.675 54.000 0.053 0.000 0.933 171 D CB 0.989 41.812 40.800 0.038 0.000 1.516 171 D HN 0.141 nan 8.370 nan 0.000 0.557 172 S N 1.506 117.246 115.700 0.066 0.000 2.474 172 S HA -0.134 4.336 4.470 -0.000 0.000 0.235 172 S C 1.684 176.330 174.600 0.077 0.000 0.997 172 S CA 1.364 59.605 58.200 0.068 0.000 0.949 172 S CB -0.137 63.095 63.200 0.053 0.000 0.766 172 S HN 0.369 nan 8.310 nan 0.000 0.517 173 S N 1.452 117.198 115.700 0.076 0.000 2.496 173 S HA 0.201 4.671 4.470 -0.000 0.000 0.224 173 S C 1.743 176.422 174.600 0.131 0.000 0.996 173 S CA 0.164 58.414 58.200 0.084 0.000 0.927 173 S CB -0.765 62.472 63.200 0.060 0.000 0.774 173 S HN 0.523 nan 8.310 nan 0.000 0.524 174 L N 0.738 122.052 121.223 0.152 0.000 2.079 174 L HA 0.026 4.366 4.340 -0.000 0.000 0.210 174 L C 2.507 179.652 176.870 0.458 0.000 1.081 174 L CA 1.422 56.391 54.840 0.216 0.000 0.752 174 L CB -0.453 41.660 42.059 0.090 0.000 0.896 174 L HN 0.366 nan 8.230 nan 0.000 0.433 175 I N -0.306 120.532 120.570 0.445 0.000 3.001 175 I HA -0.209 3.961 4.170 -0.000 0.000 0.268 175 I C 2.493 178.819 176.117 0.348 0.000 1.267 175 I CA 0.746 62.324 61.300 0.465 0.000 1.472 175 I CB 0.091 38.207 38.000 0.193 0.000 1.089 175 I HN 0.346 nan 8.210 nan 0.000 0.468 176 S N 0.081 115.911 115.700 0.216 0.000 2.383 176 S HA -0.195 4.275 4.470 -0.000 0.000 0.229 176 S C 1.864 176.465 174.600 0.003 0.000 1.030 176 S CA 1.341 59.592 58.200 0.086 0.000 1.002 176 S CB -0.760 62.472 63.200 0.054 0.000 0.829 176 S HN 0.588 nan 8.310 nan 0.000 0.467 177 S N -0.035 115.606 115.700 -0.099 0.000 2.710 177 S HA 0.351 4.821 4.470 -0.000 0.000 0.224 177 S C -0.331 173.899 174.600 -0.617 0.000 0.948 177 S CA -0.826 57.162 58.200 -0.353 0.000 0.949 177 S CB -0.819 62.124 63.200 -0.428 0.000 0.778 177 S HN 0.381 nan 8.310 nan 0.000 0.498 178 F N 1.982 121.943 119.950 0.018 0.000 2.550 178 F HA 0.441 4.968 4.527 -0.000 0.000 0.348 178 F C -1.943 173.823 175.800 -0.056 0.000 1.219 178 F CA -2.365 55.626 58.000 -0.016 0.000 1.203 178 F CB 1.708 40.687 39.000 -0.035 0.000 1.436 178 F HN 0.028 nan 8.300 nan 0.000 0.541 179 P HA -0.116 nan 4.420 nan 0.000 0.219 179 P C 1.623 178.924 177.300 0.002 0.000 1.150 179 P CA 1.317 64.424 63.100 0.011 0.000 0.814 179 P CB 0.523 32.217 31.700 -0.010 0.000 0.787 180 L N -1.363 119.869 121.223 0.015 0.000 2.217 180 L HA -0.060 4.280 4.340 -0.000 0.000 0.211 180 L C 2.715 179.555 176.870 -0.050 0.000 1.107 180 L CA 0.833 55.666 54.840 -0.012 0.000 0.783 180 L CB -0.854 41.207 42.059 0.004 0.000 0.919 180 L HN -0.092 nan 8.230 nan 0.000 0.442 181 L N -0.217 120.968 121.223 -0.063 0.000 2.056 181 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 181 L C 2.661 179.434 176.870 -0.162 0.000 1.078 181 L CA 1.286 56.020 54.840 -0.176 0.000 0.749 181 L CB -0.395 41.460 42.059 -0.341 0.000 0.901 181 L HN 0.217 nan 8.230 nan 0.000 0.433 182 K N 0.133 120.473 120.400 -0.100 0.000 2.032 182 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 182 K C 2.181 178.735 176.600 -0.077 0.000 1.048 182 K CA 1.593 57.830 56.287 -0.084 0.000 0.927 182 K CB -0.288 32.188 32.500 -0.040 0.000 0.712 182 K HN 0.293 nan 8.250 nan 0.000 0.441 183 A N 1.307 124.088 122.820 -0.064 0.000 1.929 183 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 183 A C 2.094 179.633 177.584 -0.075 0.000 1.176 183 A CA 0.908 52.910 52.037 -0.058 0.000 0.628 183 A CB -0.435 18.534 19.000 -0.051 0.000 0.816 183 A HN 0.223 nan 8.150 nan 0.000 0.444 184 L N 0.171 121.337 121.223 -0.095 0.000 2.046 184 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 184 L C 2.275 179.098 176.870 -0.077 0.000 1.077 184 L CA 2.603 57.380 54.840 -0.106 0.000 0.747 184 L CB -0.508 41.477 42.059 -0.123 0.000 0.896 184 L HN 0.463 nan 8.230 nan 0.000 0.432 185 K N -1.535 118.808 120.400 -0.095 0.000 2.097 185 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 185 K C 1.824 178.424 176.600 -0.000 0.000 1.049 185 K CA 1.868 58.108 56.287 -0.079 0.000 0.933 185 K CB -0.147 32.244 32.500 -0.182 0.000 0.717 185 K HN 0.409 nan 8.250 nan 0.000 0.442 186 T N 0.489 115.033 114.554 -0.017 0.000 2.701 186 T HA -0.078 4.272 4.350 -0.000 0.000 0.263 186 T C 1.867 176.586 174.700 0.030 0.000 1.040 186 T CA 1.079 63.187 62.100 0.014 0.000 1.147 186 T CB -0.145 68.719 68.868 -0.006 0.000 0.865 186 T HN 0.278 nan 8.240 nan 0.000 0.426 187 R N 0.253 120.753 120.500 0.000 0.000 2.070 187 R HA -0.040 4.300 4.340 -0.000 0.000 0.233 187 R C 2.396 178.725 176.300 0.049 0.000 1.137 187 R CA 1.229 57.329 56.100 -0.001 0.000 0.945 187 R CB -0.349 29.907 30.300 -0.073 0.000 0.845 187 R HN 0.290 nan 8.270 nan 0.000 0.430 188 I N 0.434 121.044 120.570 0.066 0.000 2.315 188 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 188 I C 2.028 178.245 176.117 0.167 0.000 1.117 188 I CA 1.348 62.729 61.300 0.135 0.000 1.404 188 I CB -1.043 37.044 38.000 0.145 0.000 1.071 188 I HN 0.069 nan 8.210 nan 0.000 0.419 189 S N 1.118 116.924 115.700 0.177 0.000 2.447 189 S HA -0.068 4.402 4.470 -0.000 0.000 0.233 189 S C 1.503 176.179 174.600 0.126 0.000 1.006 189 S CA 0.785 59.109 58.200 0.207 0.000 0.957 189 S CB -0.171 63.185 63.200 0.261 0.000 0.773 189 S HN 0.464 nan 8.310 nan 0.000 0.507 190 N N 0.777 119.535 118.700 0.097 0.000 2.236 190 N HA 0.237 4.977 4.740 -0.000 0.000 0.196 190 N C -0.242 175.306 175.510 0.064 0.000 1.114 190 N CA 0.023 53.114 53.050 0.068 0.000 0.859 190 N CB 0.133 38.652 38.487 0.053 0.000 0.982 190 N HN 0.358 nan 8.380 nan 0.000 0.493 191 L N 1.937 123.209 121.223 0.082 0.000 2.455 191 L HA 0.081 4.421 4.340 -0.000 0.000 0.272 191 L C -0.987 175.914 176.870 0.052 0.000 1.174 191 L CA -1.167 53.718 54.840 0.075 0.000 0.869 191 L CB 0.546 42.665 42.059 0.099 0.000 1.130 191 L HN -0.140 nan 8.230 nan 0.000 0.474 192 P HA -0.200 nan 4.420 nan 0.000 0.215 192 P C 1.588 178.894 177.300 0.010 0.000 1.157 192 P CA 1.716 64.827 63.100 0.019 0.000 0.874 192 P CB -0.050 31.657 31.700 0.012 0.000 0.790 193 T N -2.885 111.673 114.554 0.006 0.000 2.720 193 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 193 T C 1.834 176.532 174.700 -0.004 0.000 1.037 193 T CA 1.616 63.709 62.100 -0.012 0.000 1.144 193 T CB -1.545 67.303 68.868 -0.033 0.000 0.864 193 T HN -0.103 nan 8.240 nan 0.000 0.444 194 V N 1.836 121.760 119.914 0.016 0.000 2.379 194 V HA -0.057 4.063 4.120 -0.000 0.000 0.245 194 V C 2.806 178.911 176.094 0.019 0.000 1.044 194 V CA 1.805 64.121 62.300 0.026 0.000 1.036 194 V CB -0.740 31.151 31.823 0.112 0.000 0.664 194 V HN 0.507 nan 8.190 nan 0.000 0.453 195 K N 0.450 120.867 120.400 0.028 0.000 2.032 195 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 195 K C 2.364 178.951 176.600 -0.021 0.000 1.048 195 K CA 1.773 58.066 56.287 0.010 0.000 0.927 195 K CB -0.196 32.316 32.500 0.019 0.000 0.712 195 K HN 0.277 nan 8.250 nan 0.000 0.441 196 K N -0.126 120.267 120.400 -0.011 0.000 2.063 196 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 196 K C 2.064 178.642 176.600 -0.036 0.000 1.048 196 K CA 1.519 57.792 56.287 -0.023 0.000 0.928 196 K CB -0.223 32.270 32.500 -0.012 0.000 0.713 196 K HN 0.179 nan 8.250 nan 0.000 0.442 197 F N 1.359 121.182 119.950 -0.212 0.000 2.259 197 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 197 F C 1.721 177.313 175.800 -0.347 0.000 1.088 197 F CA 0.889 58.708 58.000 -0.302 0.000 1.358 197 F CB -0.012 38.735 39.000 -0.422 0.000 1.040 197 F HN -0.061 nan 8.300 nan 0.000 0.505 198 L N -0.181 120.843 121.223 -0.331 0.000 2.395 198 L HA -0.047 4.293 4.340 -0.000 0.000 0.218 198 L C 0.992 177.702 176.870 -0.267 0.000 1.130 198 L CA 0.285 54.898 54.840 -0.378 0.000 0.826 198 L CB -0.554 41.359 42.059 -0.243 0.000 0.941 198 L HN 0.086 nan 8.230 nan 0.000 0.451 199 Q N 0.272 119.954 119.800 -0.197 0.000 2.421 199 Q HA 0.120 4.460 4.340 -0.000 0.000 0.255 199 Q C -2.049 173.854 176.000 -0.161 0.000 1.013 199 Q CA -1.815 53.905 55.803 -0.138 0.000 0.895 199 Q CB 0.329 29.011 28.738 -0.093 0.000 1.271 199 Q HN -0.058 nan 8.270 nan 0.000 0.460 200 P HA -0.071 nan 4.420 nan 0.000 0.265 200 P C 0.285 177.524 177.300 -0.102 0.000 1.187 200 P CA 1.156 64.194 63.100 -0.103 0.000 0.766 200 P CB 0.407 32.068 31.700 -0.067 0.000 0.820 201 G N 1.097 109.837 108.800 -0.101 0.000 2.194 201 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.236 201 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.236 201 G C 0.437 175.276 174.900 -0.102 0.000 0.987 201 G CA 0.256 45.306 45.100 -0.083 0.000 0.635 201 G HN 0.823 nan 8.290 nan 0.000 0.520 202 S N 0.336 115.938 115.700 -0.162 0.000 2.634 202 S HA 0.613 5.082 4.470 -0.000 0.000 0.261 202 S C -0.873 173.637 174.600 -0.150 0.000 1.271 202 S CA -0.334 57.757 58.200 -0.182 0.000 0.985 202 S CB 1.478 64.482 63.200 -0.327 0.000 0.968 202 S HN 0.003 nan 8.310 nan 0.000 0.568 203 P HA 0.051 nan 4.420 nan 0.000 0.234 203 P C 0.307 177.646 177.300 0.064 0.000 1.167 203 P CA 0.297 63.458 63.100 0.101 0.000 0.763 203 P CB -0.040 31.826 31.700 0.277 0.000 0.835 204 R N 1.477 121.743 120.500 -0.390 0.000 2.537 204 R HA 0.019 4.359 4.340 -0.000 0.000 0.281 204 R C 0.087 176.301 176.300 -0.144 0.000 0.988 204 R CA 0.462 56.243 56.100 -0.533 0.000 1.077 204 R CB 0.244 29.811 30.300 -1.220 0.000 0.932 204 R HN -0.120 nan 8.270 nan 0.000 0.409 205 K N 5.515 125.932 120.400 0.028 0.000 2.123 205 K HA 0.429 4.749 4.320 -0.000 0.000 0.259 205 K C -2.255 174.385 176.600 0.067 0.000 0.960 205 K CA -2.092 54.239 56.287 0.073 0.000 0.872 205 K CB 1.444 34.034 32.500 0.150 0.000 1.079 205 K HN 0.523 nan 8.250 nan 0.000 0.440 206 P HA 0.302 nan 4.420 nan 0.000 0.276 206 P C -2.580 174.746 177.300 0.044 0.000 1.261 206 P CA -1.618 61.504 63.100 0.036 0.000 0.800 206 P CB -0.565 31.139 31.700 0.006 0.000 1.066 207 P HA 0.101 nan 4.420 nan 0.000 0.268 207 P C 0.055 177.345 177.300 -0.018 0.000 1.205 207 P CA 0.050 63.158 63.100 0.013 0.000 0.771 207 P CB -0.092 31.622 31.700 0.023 0.000 0.858 208 M N 0.886 120.463 119.600 -0.038 0.000 2.248 208 M HA 0.138 4.618 4.480 -0.000 0.000 0.343 208 M C -0.531 175.730 176.300 -0.065 0.000 1.243 208 M CA 0.741 56.001 55.300 -0.067 0.000 1.025 208 M CB -0.612 31.946 32.600 -0.070 0.000 1.759 208 M HN 0.199 nan 8.290 nan 0.000 0.452 209 D N 0.912 121.259 120.400 -0.088 0.000 2.248 209 D HA 0.263 4.903 4.640 -0.000 0.000 0.246 209 D C -0.357 175.890 176.300 -0.089 0.000 1.027 209 D CA -0.792 53.164 54.000 -0.073 0.000 0.853 209 D CB 1.006 41.768 40.800 -0.062 0.000 1.243 209 D HN 0.793 nan 8.370 nan 0.000 0.462 210 E N 0.076 120.236 120.200 -0.065 0.000 2.526 210 E HA -0.136 4.214 4.350 -0.000 0.000 0.205 210 E C 0.837 177.399 176.600 -0.063 0.000 1.104 210 E CA 0.588 56.950 56.400 -0.063 0.000 0.899 210 E CB 0.184 29.858 29.700 -0.043 0.000 0.838 210 E HN 0.366 nan 8.360 nan 0.000 0.564 211 K N -0.095 120.263 120.400 -0.071 0.000 2.049 211 K HA -0.049 4.271 4.320 -0.000 0.000 0.214 211 K C 2.215 178.755 176.600 -0.101 0.000 1.026 211 K CA 1.060 57.307 56.287 -0.067 0.000 0.954 211 K CB -0.585 31.883 32.500 -0.054 0.000 0.838 211 K HN 0.050 nan 8.250 nan 0.000 0.450 212 S N 1.640 117.245 115.700 -0.158 0.000 2.484 212 S HA -0.177 4.293 4.470 -0.000 0.000 0.250 212 S C 1.880 176.191 174.600 -0.481 0.000 0.995 212 S CA 1.248 59.239 58.200 -0.347 0.000 0.967 212 S CB -0.326 62.599 63.200 -0.459 0.000 0.752 212 S HN 0.320 nan 8.310 nan 0.000 0.517 213 L N 1.222 122.290 121.223 -0.259 0.000 2.117 213 L HA 0.310 4.650 4.340 -0.000 0.000 0.200 213 L C 2.162 178.963 176.870 -0.116 0.000 1.110 213 L CA 1.587 56.310 54.840 -0.194 0.000 0.774 213 L CB -0.710 41.272 42.059 -0.129 0.000 0.934 213 L HN 0.176 nan 8.230 nan 0.000 0.456 214 E N -0.476 119.676 120.200 -0.080 0.000 2.533 214 E HA -0.182 4.168 4.350 -0.000 0.000 0.203 214 E C 1.168 177.744 176.600 -0.039 0.000 1.101 214 E CA 0.566 56.935 56.400 -0.052 0.000 0.894 214 E CB 0.129 29.805 29.700 -0.040 0.000 0.843 214 E HN 0.564 nan 8.360 nan 0.000 0.552 215 E N -1.478 118.702 120.200 -0.033 0.000 2.453 215 E HA 0.080 4.430 4.350 -0.000 0.000 0.211 215 E C 1.073 177.708 176.600 0.058 0.000 0.897 215 E CA 0.022 56.429 56.400 0.011 0.000 1.063 215 E CB 0.437 30.155 29.700 0.030 0.000 1.080 215 E HN 0.329 nan 8.360 nan 0.000 0.512 216 H N -0.461 118.494 119.070 -0.193 0.000 2.551 216 H HA 0.154 4.710 4.556 -0.000 0.000 0.266 216 H C 1.544 176.664 175.328 -0.346 0.000 0.977 216 H CA 0.106 55.956 56.048 -0.331 0.000 1.163 216 H CB 0.470 29.942 29.762 -0.485 0.000 1.381 216 H HN -0.062 nan 8.280 nan 0.000 0.581 217 R N 0.787 121.227 120.500 -0.099 0.000 2.189 217 R HA -0.067 4.273 4.340 -0.000 0.000 0.223 217 R C 1.721 177.974 176.300 -0.077 0.000 1.092 217 R CA 0.671 56.714 56.100 -0.094 0.000 0.989 217 R CB 0.200 30.466 30.300 -0.056 0.000 0.876 217 R HN 0.159 nan 8.270 nan 0.000 0.457 218 K N 0.465 120.822 120.400 -0.071 0.000 2.365 218 K HA -0.020 4.299 4.320 -0.000 0.000 0.199 218 K C 1.816 178.382 176.600 -0.056 0.000 1.045 218 K CA 0.733 56.989 56.287 -0.051 0.000 0.962 218 K CB 0.119 32.595 32.500 -0.040 0.000 0.759 218 K HN 0.307 nan 8.250 nan 0.000 0.469 219 I N 0.068 120.579 120.570 -0.098 0.000 2.353 219 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 219 I C 1.433 177.549 176.117 -0.002 0.000 1.119 219 I CA 1.168 62.433 61.300 -0.059 0.000 1.417 219 I CB -0.115 37.822 38.000 -0.106 0.000 1.078 219 I HN -0.020 nan 8.210 nan 0.000 0.421 220 F N 0.000 119.942 119.950 -0.014 0.000 2.286 220 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 220 F CA 0.000 nan 58.000 nan 0.000 1.383 220 F CB 0.000 nan 39.000 nan 0.000 1.145 220 F HN 0.000 nan 8.300 nan 0.000 0.574