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 2vhz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVGIPTETK NNEFRVAITP AGVAELTRRG HEVLIQAGAG EGSAITDADF DATA SEQUENCE KAAGAQLVGT ADQVWADADL LLKVKEPIAA EYGRLRHGQI LFTFLHLAAS DATA SEQUENCE RACTDALLDS GTTSIAYETV QTADGALPLL APMSEVAGRL AAQVGAYHLM DATA SEQUENCE RTQGGRGVLM GGVPGVEPAD VVVIGAGTAG YNAARIANGM GATVTVLDIN DATA SEQUENCE IDKLRQLDAE FCGRIHTRYS SAYELEGAVK RADLVIGAVL VPGAKAPKLV DATA SEQUENCE SNSLVAHMKP GAVLVDIAID QGGCFEGSRP TTYDHPTFAV HDTLFYCVAN DATA SEQUENCE MPASVPKTST YALTNATMPY VLELADHGWR AACRSNPALA KGLSTHEGAL DATA SEQUENCE LSERVATDLG VPFTEPASVL A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.379 176.300 0.131 0.000 1.140 1 M CA 0.000 55.412 55.300 0.186 0.000 0.988 1 M CB 0.000 32.662 32.600 0.103 0.000 1.302 2 R N 1.059 121.589 120.500 0.050 0.000 2.221 2 R HA 0.670 5.011 4.340 0.000 0.000 0.327 2 R C -1.255 175.028 176.300 -0.028 0.000 1.033 2 R CA -0.738 55.371 56.100 0.015 0.000 0.887 2 R CB 1.499 31.802 30.300 0.006 0.000 1.057 2 R HN 0.466 nan 8.270 nan 0.000 0.455 3 V N 2.550 122.436 119.914 -0.046 0.000 2.370 3 V HA 0.478 4.598 4.120 0.000 0.000 0.283 3 V C 0.563 176.594 176.094 -0.105 0.000 1.023 3 V CA -0.755 61.494 62.300 -0.085 0.000 0.857 3 V CB 1.659 33.423 31.823 -0.098 0.000 0.985 3 V HN 0.940 nan 8.190 nan 0.000 0.443 4 G N 4.319 113.034 108.800 -0.142 0.000 2.416 4 G HA2 0.751 4.711 3.960 0.000 0.000 0.329 4 G HA3 0.751 4.711 3.960 0.000 0.000 0.329 4 G C -1.192 173.567 174.900 -0.235 0.000 1.173 4 G CA -0.489 44.499 45.100 -0.186 0.000 0.929 4 G HN 0.564 nan 8.290 nan 0.000 0.475 5 I N 3.748 124.177 120.570 -0.235 0.000 2.476 5 I HA 0.327 4.497 4.170 0.000 0.000 0.281 5 I C -2.189 173.804 176.117 -0.206 0.000 1.040 5 I CA -1.919 59.242 61.300 -0.233 0.000 1.094 5 I CB 2.621 40.480 38.000 -0.235 0.000 1.219 5 I HN 0.275 nan 8.210 nan 0.000 0.450 6 P HA 0.269 nan 4.420 nan 0.000 0.278 6 P C -0.427 176.862 177.300 -0.018 0.000 1.266 6 P CA -0.420 62.625 63.100 -0.091 0.000 0.807 6 P CB 0.689 32.351 31.700 -0.063 0.000 1.094 7 T N 1.796 116.372 114.554 0.035 0.000 2.888 7 T HA 0.074 4.425 4.350 0.000 0.000 0.301 7 T C 0.434 175.173 174.700 0.065 0.000 1.001 7 T CA -0.092 62.039 62.100 0.052 0.000 1.147 7 T CB -0.131 68.772 68.868 0.059 0.000 0.931 7 T HN 0.309 nan 8.240 nan 0.000 0.541 8 E N 2.242 122.473 120.200 0.051 0.000 2.413 8 E HA 0.071 4.422 4.350 0.000 0.000 0.263 8 E C 1.164 177.776 176.600 0.021 0.000 1.015 8 E CA 0.198 56.627 56.400 0.048 0.000 0.916 8 E CB 0.829 30.551 29.700 0.037 0.000 0.947 8 E HN 0.848 nan 8.360 nan 0.000 0.440 9 T N -1.269 113.301 114.554 0.027 0.000 3.004 9 T HA 0.141 4.492 4.350 0.000 0.000 0.266 9 T C 0.670 175.357 174.700 -0.022 0.000 0.986 9 T CA -0.359 61.741 62.100 -0.000 0.000 0.902 9 T CB 0.520 69.398 68.868 0.017 0.000 1.118 9 T HN 0.089 nan 8.240 nan 0.000 0.522 10 K N 2.523 122.917 120.400 -0.010 0.000 2.380 10 K HA 0.126 4.446 4.320 0.000 0.000 0.267 10 K C 0.218 176.790 176.600 -0.046 0.000 0.990 10 K CA -0.157 56.122 56.287 -0.013 0.000 0.946 10 K CB 0.245 32.755 32.500 0.017 0.000 0.937 10 K HN 0.300 nan 8.250 nan 0.000 0.491 11 N N 1.626 120.308 118.700 -0.030 0.000 2.359 11 N HA -0.139 4.601 4.740 0.000 0.000 0.261 11 N C -0.620 174.855 175.510 -0.059 0.000 1.267 11 N CA 0.621 53.650 53.050 -0.034 0.000 0.864 11 N CB -0.080 38.413 38.487 0.009 0.000 1.063 11 N HN 0.548 nan 8.380 nan 0.000 0.474 12 N N -0.052 118.536 118.700 -0.187 0.000 2.714 12 N HA -0.257 4.484 4.740 0.000 0.000 0.250 12 N C -1.374 173.781 175.510 -0.591 0.000 1.117 12 N CA 0.667 53.474 53.050 -0.405 0.000 0.719 12 N CB -0.675 37.812 38.487 -0.000 0.000 1.081 12 N HN 0.634 nan 8.380 nan 0.000 0.557 13 E N 0.116 120.044 120.200 -0.453 0.000 1.996 13 E HA 0.208 4.558 4.350 0.000 0.000 0.280 13 E C -0.157 176.231 176.600 -0.353 0.000 1.092 13 E CA 0.016 56.264 56.400 -0.254 0.000 0.862 13 E CB -0.147 29.508 29.700 -0.076 0.000 1.066 13 E HN 0.323 nan 8.360 nan 0.000 0.396 14 F N 2.426 122.400 119.950 0.039 0.000 2.749 14 F HA 0.263 4.790 4.527 0.000 0.000 0.300 14 F C 1.145 176.969 175.800 0.040 0.000 1.103 14 F CA -0.323 57.694 58.000 0.028 0.000 1.342 14 F CB 0.296 39.295 39.000 -0.002 0.000 1.098 14 F HN 0.111 nan 8.300 nan 0.000 0.586 15 R N 0.293 120.901 120.500 0.180 0.000 2.707 15 R HA 0.427 4.767 4.340 0.000 0.000 0.270 15 R C -0.635 175.730 176.300 0.108 0.000 1.083 15 R CA -0.268 55.912 56.100 0.133 0.000 1.182 15 R CB 1.244 31.620 30.300 0.127 0.000 1.084 15 R HN -0.042 nan 8.270 nan 0.000 0.528 16 V N 0.044 120.008 119.914 0.083 0.000 3.007 16 V HA 0.460 4.581 4.120 0.000 0.000 0.311 16 V C -0.085 176.038 176.094 0.049 0.000 1.120 16 V CA -0.321 62.029 62.300 0.084 0.000 0.980 16 V CB 2.068 33.984 31.823 0.155 0.000 1.033 16 V HN 0.889 nan 8.190 nan 0.000 0.429 17 A N 5.475 128.314 122.820 0.031 0.000 2.238 17 A HA 0.485 4.805 4.320 0.000 0.000 0.208 17 A C 0.428 178.009 177.584 -0.005 0.000 1.177 17 A CA 0.683 52.729 52.037 0.016 0.000 0.804 17 A CB -0.401 18.608 19.000 0.014 0.000 0.823 17 A HN 0.811 nan 8.150 nan 0.000 0.482 18 I N -1.209 119.370 120.570 0.016 0.000 3.004 18 I HA 0.375 4.545 4.170 0.000 0.000 0.305 18 I C -0.449 175.771 176.117 0.172 0.000 1.312 18 I CA -0.505 60.821 61.300 0.044 0.000 0.992 18 I CB 2.418 40.416 38.000 -0.003 0.000 1.282 18 I HN 0.164 nan 8.210 nan 0.000 0.449 19 T N 1.344 115.989 114.554 0.153 0.000 2.940 19 T HA 0.547 4.897 4.350 0.000 0.000 0.288 19 T C -2.379 172.498 174.700 0.296 0.000 1.045 19 T CA -1.799 60.408 62.100 0.177 0.000 1.018 19 T CB 1.790 70.661 68.868 0.005 0.000 1.151 19 T HN 0.281 nan 8.240 nan 0.000 0.529 20 P HA -0.104 nan 4.420 nan 0.000 0.216 20 P C 1.681 179.073 177.300 0.153 0.000 1.153 20 P CA 1.841 65.059 63.100 0.196 0.000 0.858 20 P CB -0.311 31.421 31.700 0.053 0.000 0.789 21 A N -0.365 122.532 122.820 0.128 0.000 1.908 21 A HA -0.121 4.199 4.320 0.000 0.000 0.218 21 A C 2.496 180.137 177.584 0.096 0.000 1.181 21 A CA 2.164 54.263 52.037 0.103 0.000 0.627 21 A CB -1.868 17.193 19.000 0.103 0.000 0.818 21 A HN 0.295 nan 8.150 nan 0.000 0.445 22 G N -0.646 108.215 108.800 0.103 0.000 2.402 22 G HA2 -0.077 3.883 3.960 0.000 0.000 0.216 22 G HA3 -0.077 3.883 3.960 0.000 0.000 0.216 22 G C 1.502 176.448 174.900 0.076 0.000 1.162 22 G CA 1.167 46.315 45.100 0.080 0.000 0.777 22 G HN 0.318 nan 8.290 nan 0.000 0.539 23 V N 1.717 121.692 119.914 0.102 0.000 2.287 23 V HA -0.193 3.927 4.120 0.000 0.000 0.248 23 V C 3.352 179.492 176.094 0.078 0.000 1.053 23 V CA 2.140 64.491 62.300 0.085 0.000 1.027 23 V CB -1.008 30.898 31.823 0.137 0.000 0.646 23 V HN 0.472 nan 8.190 nan 0.000 0.447 24 A N -0.127 122.744 122.820 0.086 0.000 1.908 24 A HA -0.275 4.046 4.320 0.000 0.000 0.218 24 A C 2.206 179.825 177.584 0.057 0.000 1.181 24 A CA 2.194 54.271 52.037 0.067 0.000 0.627 24 A CB -0.504 18.535 19.000 0.064 0.000 0.818 24 A HN 0.572 nan 8.150 nan 0.000 0.445 25 E N 0.052 120.287 120.200 0.059 0.000 2.107 25 E HA -0.047 4.304 4.350 0.000 0.000 0.191 25 E C 1.821 178.462 176.600 0.069 0.000 0.982 25 E CA 0.892 57.324 56.400 0.054 0.000 0.809 25 E CB -0.394 29.335 29.700 0.049 0.000 0.756 25 E HN 0.584 nan 8.360 nan 0.000 0.459 26 L N 0.419 121.689 121.223 0.078 0.000 2.046 26 L HA -0.172 4.168 4.340 0.000 0.000 0.208 26 L C 2.615 179.569 176.870 0.140 0.000 1.077 26 L CA 1.852 56.767 54.840 0.124 0.000 0.747 26 L CB -0.836 41.265 42.059 0.070 0.000 0.896 26 L HN 0.366 nan 8.230 nan 0.000 0.432 27 T N -2.946 111.656 114.554 0.079 0.000 2.857 27 T HA -0.238 4.112 4.350 0.000 0.000 0.266 27 T C 1.989 176.701 174.700 0.020 0.000 1.048 27 T CA 0.748 62.877 62.100 0.049 0.000 1.139 27 T CB -0.353 68.539 68.868 0.040 0.000 0.874 27 T HN 0.202 nan 8.240 nan 0.000 0.455 28 R N 1.142 121.657 120.500 0.026 0.000 2.170 28 R HA -0.011 4.329 4.340 0.000 0.000 0.242 28 R C 2.165 178.458 176.300 -0.012 0.000 1.145 28 R CA 1.105 57.211 56.100 0.009 0.000 0.984 28 R CB -0.089 30.222 30.300 0.018 0.000 0.869 28 R HN 0.409 nan 8.270 nan 0.000 0.455 29 R N -1.218 119.278 120.500 -0.007 0.000 2.359 29 R HA 0.109 4.449 4.340 0.000 0.000 0.231 29 R C 0.657 176.798 176.300 -0.264 0.000 0.913 29 R CA 0.529 56.587 56.100 -0.069 0.000 1.075 29 R CB 0.839 31.164 30.300 0.041 0.000 1.087 29 R HN 0.442 nan 8.270 nan 0.000 0.515 30 G N 0.994 109.670 108.800 -0.206 0.000 2.141 30 G HA2 -0.269 3.691 3.960 0.000 0.000 0.242 30 G HA3 -0.269 3.691 3.960 0.000 0.000 0.242 30 G C -0.335 174.375 174.900 -0.317 0.000 0.982 30 G CA -0.090 44.858 45.100 -0.252 0.000 0.662 30 G HN 0.479 nan 8.290 nan 0.000 0.527 31 H N -0.001 119.055 119.070 -0.023 0.000 2.482 31 H HA 0.583 5.139 4.556 0.000 0.000 0.344 31 H C 0.210 175.526 175.328 -0.019 0.000 1.151 31 H CA -0.223 55.810 56.048 -0.024 0.000 1.300 31 H CB 1.318 31.063 29.762 -0.029 0.000 1.494 31 H HN 0.297 nan 8.280 nan 0.000 0.542 32 E N 2.304 122.571 120.200 0.113 0.000 2.115 32 E HA 0.271 4.621 4.350 0.000 0.000 0.282 32 E C -1.194 175.424 176.600 0.029 0.000 0.987 32 E CA -0.640 55.790 56.400 0.049 0.000 0.797 32 E CB 0.664 30.382 29.700 0.030 0.000 1.086 32 E HN 0.292 nan 8.360 nan 0.000 0.397 33 V N 6.784 126.703 119.914 0.007 0.000 2.350 33 V HA 0.290 4.410 4.120 0.000 0.000 0.276 33 V C -0.086 175.970 176.094 -0.062 0.000 1.028 33 V CA -0.591 61.688 62.300 -0.035 0.000 0.860 33 V CB 0.835 32.635 31.823 -0.039 0.000 0.990 33 V HN 0.635 nan 8.190 nan 0.000 0.453 34 L N 6.680 127.851 121.223 -0.087 0.000 2.313 34 L HA 0.672 5.012 4.340 0.000 0.000 0.283 34 L C -0.570 176.212 176.870 -0.147 0.000 1.013 34 L CA -0.235 54.550 54.840 -0.092 0.000 0.816 34 L CB 1.665 43.683 42.059 -0.068 0.000 1.236 34 L HN 0.469 nan 8.230 nan 0.000 0.419 35 I N 2.607 123.084 120.570 -0.155 0.000 2.534 35 I HA 0.221 4.392 4.170 0.000 0.000 0.288 35 I C -0.338 175.710 176.117 -0.116 0.000 1.077 35 I CA -0.552 60.618 61.300 -0.217 0.000 1.051 35 I CB 2.261 39.996 38.000 -0.442 0.000 1.234 35 I HN 0.642 nan 8.210 nan 0.000 0.425 36 Q N 4.519 124.268 119.800 -0.084 0.000 2.300 36 Q HA 0.326 4.666 4.340 0.000 0.000 0.280 36 Q C 0.118 176.128 176.000 0.017 0.000 1.033 36 Q CA -0.386 55.408 55.803 -0.015 0.000 0.903 36 Q CB 1.123 29.866 28.738 0.010 0.000 1.195 36 Q HN 0.770 nan 8.270 nan 0.000 0.386 37 A N 3.465 126.308 122.820 0.038 0.000 2.561 37 A HA 0.351 4.671 4.320 0.000 0.000 0.251 37 A C 1.193 178.824 177.584 0.078 0.000 1.062 37 A CA 0.769 52.845 52.037 0.064 0.000 0.761 37 A CB -0.690 18.343 19.000 0.054 0.000 0.986 37 A HN 1.327 nan 8.150 nan 0.000 0.510 38 G N 1.067 109.932 108.800 0.109 0.000 2.194 38 G HA2 -0.014 3.946 3.960 0.000 0.000 0.236 38 G HA3 -0.014 3.946 3.960 0.000 0.000 0.236 38 G C 1.212 176.195 174.900 0.138 0.000 0.987 38 G CA 0.974 46.141 45.100 0.112 0.000 0.635 38 G HN 1.980 nan 8.290 nan 0.000 0.520 39 A N 0.318 123.227 122.820 0.149 0.000 1.972 39 A HA 0.369 4.690 4.320 0.000 0.000 0.219 39 A C 2.524 180.247 177.584 0.231 0.000 1.169 39 A CA 2.328 54.452 52.037 0.144 0.000 0.635 39 A CB -0.577 18.457 19.000 0.057 0.000 0.810 39 A HN 1.611 nan 8.150 nan 0.000 0.446 40 G N -1.263 107.759 108.800 0.370 0.000 2.986 40 G HA2 0.137 4.098 3.960 0.000 0.000 0.213 40 G HA3 0.137 4.098 3.960 0.000 0.000 0.213 40 G C 1.128 176.104 174.900 0.127 0.000 1.156 40 G CA 0.508 45.794 45.100 0.310 0.000 0.763 40 G HN 0.606 nan 8.290 nan 0.000 0.547 41 E N 0.596 120.876 120.200 0.133 0.000 2.110 41 E HA -0.076 4.274 4.350 0.000 0.000 0.193 41 E C 2.683 179.350 176.600 0.110 0.000 0.988 41 E CA 0.724 57.180 56.400 0.094 0.000 0.804 41 E CB -0.183 29.575 29.700 0.097 0.000 0.745 41 E HN 0.357 nan 8.360 nan 0.000 0.458 42 G N 0.582 109.500 108.800 0.196 0.000 2.475 42 G HA2 -0.263 3.697 3.960 0.000 0.000 0.220 42 G HA3 -0.263 3.697 3.960 0.000 0.000 0.220 42 G C 1.471 176.455 174.900 0.140 0.000 1.125 42 G CA 0.965 46.242 45.100 0.296 0.000 0.755 42 G HN 0.162 nan 8.290 nan 0.000 0.565 43 S N 0.108 115.876 115.700 0.114 0.000 2.614 43 S HA 0.496 4.966 4.470 0.000 0.000 0.230 43 S C 1.310 175.944 174.600 0.055 0.000 0.952 43 S CA 0.580 58.826 58.200 0.077 0.000 0.949 43 S CB 0.257 63.487 63.200 0.051 0.000 0.786 43 S HN 1.332 nan 8.310 nan 0.000 0.478 44 A N 0.974 123.808 122.820 0.024 0.000 2.872 44 A HA -0.198 4.122 4.320 0.000 0.000 0.273 44 A C 0.159 177.721 177.584 -0.036 0.000 1.442 44 A CA 0.604 52.640 52.037 -0.002 0.000 0.801 44 A CB -2.344 16.656 19.000 0.000 0.000 1.031 44 A HN 0.540 nan 8.150 nan 0.000 0.582 45 I N 1.972 122.488 120.570 -0.091 0.000 2.330 45 I HA 0.301 4.471 4.170 0.000 0.000 0.286 45 I C 1.124 177.093 176.117 -0.246 0.000 1.025 45 I CA 0.208 61.344 61.300 -0.272 0.000 1.197 45 I CB 1.412 39.082 38.000 -0.550 0.000 1.358 45 I HN 0.485 nan 8.210 nan 0.000 0.467 46 T N 0.150 114.603 114.554 -0.168 0.000 2.813 46 T HA 0.092 4.442 4.350 0.000 0.000 0.297 46 T C 0.878 175.561 174.700 -0.028 0.000 1.036 46 T CA -0.575 61.487 62.100 -0.063 0.000 1.044 46 T CB 1.116 69.964 68.868 -0.033 0.000 0.993 46 T HN 0.429 nan 8.240 nan 0.000 0.535 47 D N 1.258 121.706 120.400 0.081 0.000 2.149 47 D HA -0.084 4.556 4.640 0.000 0.000 0.198 47 D C 2.332 178.706 176.300 0.123 0.000 0.990 47 D CA 1.743 55.841 54.000 0.162 0.000 0.839 47 D CB -0.816 40.058 40.800 0.124 0.000 0.948 47 D HN 0.765 nan 8.370 nan 0.000 0.460 48 A N 1.145 124.000 122.820 0.059 0.000 1.902 48 A HA -0.203 4.117 4.320 0.000 0.000 0.217 48 A C 1.812 179.414 177.584 0.030 0.000 1.181 48 A CA 1.758 53.820 52.037 0.042 0.000 0.623 48 A CB -0.397 18.616 19.000 0.021 0.000 0.818 48 A HN 0.051 nan 8.150 nan 0.000 0.443 49 D N -0.744 119.640 120.400 -0.027 0.000 2.123 49 D HA -0.134 4.506 4.640 0.000 0.000 0.196 49 D C 1.695 177.986 176.300 -0.014 0.000 0.992 49 D CA 1.162 55.116 54.000 -0.077 0.000 0.833 49 D CB -0.472 40.201 40.800 -0.212 0.000 0.954 49 D HN 0.606 nan 8.370 nan 0.000 0.455 50 F N 1.000 120.965 119.950 0.026 0.000 2.146 50 F HA -0.089 4.439 4.527 0.000 0.000 0.298 50 F C 2.537 178.349 175.800 0.020 0.000 1.096 50 F CA 0.574 58.587 58.000 0.022 0.000 1.275 50 F CB 0.092 39.102 39.000 0.017 0.000 1.008 50 F HN -0.152 nan 8.300 nan 0.000 0.480 51 K N 0.747 121.276 120.400 0.214 0.000 2.032 51 K HA -0.214 4.106 4.320 0.000 0.000 0.209 51 K C 2.196 178.852 176.600 0.092 0.000 1.048 51 K CA 1.333 57.694 56.287 0.123 0.000 0.927 51 K CB -0.328 32.226 32.500 0.090 0.000 0.712 51 K HN 0.211 nan 8.250 nan 0.000 0.441 52 A N 0.680 123.547 122.820 0.078 0.000 2.019 52 A HA -0.081 4.239 4.320 0.000 0.000 0.219 52 A C 2.135 179.758 177.584 0.065 0.000 1.164 52 A CA 1.770 53.840 52.037 0.056 0.000 0.644 52 A CB -0.501 18.521 19.000 0.038 0.000 0.805 52 A HN 0.472 nan 8.150 nan 0.000 0.449 53 A N -2.153 120.724 122.820 0.095 0.000 2.119 53 A HA 0.402 4.722 4.320 0.000 0.000 0.216 53 A C 1.736 179.373 177.584 0.088 0.000 1.152 53 A CA 1.448 53.545 52.037 0.100 0.000 0.708 53 A CB -0.499 18.590 19.000 0.148 0.000 0.805 53 A HN 1.754 nan 8.150 nan 0.000 0.460 54 G N -2.682 106.168 108.800 0.083 0.000 2.198 54 G HA2 0.241 4.201 3.960 0.000 0.000 0.156 54 G HA3 0.241 4.201 3.960 0.000 0.000 0.156 54 G C 0.314 175.243 174.900 0.048 0.000 1.012 54 G CA 0.040 45.174 45.100 0.058 0.000 0.692 54 G HN 1.340 nan 8.290 nan 0.000 0.492 55 A N 0.041 122.897 122.820 0.060 0.000 2.386 55 A HA 0.679 4.999 4.320 0.000 0.000 0.248 55 A C 0.525 178.119 177.584 0.016 0.000 1.082 55 A CA 0.666 52.713 52.037 0.015 0.000 0.789 55 A CB 0.533 19.517 19.000 -0.027 0.000 1.025 55 A HN 0.872 nan 8.150 nan 0.000 0.490 56 Q N 1.937 121.733 119.800 -0.008 0.000 2.322 56 Q HA 0.401 4.741 4.340 0.000 0.000 0.256 56 Q C -1.223 174.770 176.000 -0.012 0.000 0.960 56 Q CA -0.522 55.280 55.803 -0.002 0.000 0.934 56 Q CB 0.492 29.228 28.738 -0.003 0.000 1.200 56 Q HN 0.591 nan 8.270 nan 0.000 0.435 57 L N 5.804 127.033 121.223 0.010 0.000 2.315 57 L HA 0.299 4.639 4.340 0.000 0.000 0.283 57 L C -0.049 176.829 176.870 0.013 0.000 1.089 57 L CA -0.144 54.705 54.840 0.014 0.000 0.833 57 L CB 0.664 42.751 42.059 0.048 0.000 1.170 57 L HN 0.630 nan 8.230 nan 0.000 0.442 58 V N 1.270 121.187 119.914 0.004 0.000 2.581 58 V HA 0.742 4.862 4.120 0.000 0.000 0.303 58 V C 1.010 177.118 176.094 0.022 0.000 1.041 58 V CA -0.190 62.117 62.300 0.012 0.000 0.907 58 V CB 1.594 33.421 31.823 0.007 0.000 0.994 58 V HN 0.792 nan 8.190 nan 0.000 0.442 59 G N 3.410 112.227 108.800 0.027 0.000 2.422 59 G HA2 0.117 4.078 3.960 0.000 0.000 0.218 59 G HA3 0.117 4.078 3.960 0.000 0.000 0.218 59 G C 0.702 175.624 174.900 0.037 0.000 1.140 59 G CA 1.142 46.261 45.100 0.032 0.000 0.775 59 G HN 1.329 nan 8.290 nan 0.000 0.545 60 T N -4.258 110.321 114.554 0.042 0.000 2.907 60 T HA 0.682 5.032 4.350 0.000 0.000 0.292 60 T C 1.173 175.921 174.700 0.080 0.000 1.043 60 T CA 0.223 62.356 62.100 0.054 0.000 1.003 60 T CB 2.040 70.937 68.868 0.049 0.000 1.084 60 T HN 0.206 nan 8.240 nan 0.000 0.483 61 A N 1.320 124.205 122.820 0.109 0.000 1.898 61 A HA -0.003 4.317 4.320 0.000 0.000 0.216 61 A C 1.866 179.619 177.584 0.281 0.000 1.181 61 A CA 1.679 53.839 52.037 0.204 0.000 0.620 61 A CB -1.095 18.036 19.000 0.219 0.000 0.819 61 A HN 0.892 nan 8.150 nan 0.000 0.442 62 D N -0.741 119.757 120.400 0.163 0.000 2.158 62 D HA -0.206 4.435 4.640 0.000 0.000 0.197 62 D C 2.019 178.414 176.300 0.159 0.000 0.995 62 D CA 1.674 55.757 54.000 0.138 0.000 0.846 62 D CB -0.343 40.493 40.800 0.060 0.000 0.941 62 D HN 0.707 nan 8.370 nan 0.000 0.456 63 Q N 0.247 120.117 119.800 0.116 0.000 2.079 63 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 63 Q C 2.115 178.166 176.000 0.086 0.000 0.974 63 Q CA 0.918 56.772 55.803 0.086 0.000 0.840 63 Q CB 0.154 28.925 28.738 0.054 0.000 0.898 63 Q HN 0.099 nan 8.270 nan 0.000 0.430 64 V N -0.167 119.795 119.914 0.081 0.000 2.255 64 V HA -0.282 3.838 4.120 0.000 0.000 0.247 64 V C 1.759 177.850 176.094 -0.005 0.000 1.051 64 V CA 2.119 64.416 62.300 -0.005 0.000 1.018 64 V CB -0.807 30.971 31.823 -0.075 0.000 0.641 64 V HN 0.518 nan 8.190 nan 0.000 0.445 65 W N 0.017 121.315 121.300 -0.004 0.000 2.358 65 W HA -0.101 4.559 4.660 0.000 0.000 0.303 65 W C 2.634 179.156 176.519 0.004 0.000 1.208 65 W CA 1.697 59.042 57.345 0.000 0.000 1.274 65 W CB -0.609 28.853 29.460 0.004 0.000 1.138 65 W HN 0.195 nan 8.180 nan 0.000 0.515 66 A N -0.176 122.782 122.820 0.230 0.000 1.930 66 A HA -0.165 4.155 4.320 0.000 0.000 0.217 66 A C 1.540 179.178 177.584 0.090 0.000 1.175 66 A CA 2.032 54.154 52.037 0.141 0.000 0.627 66 A CB -0.615 18.448 19.000 0.104 0.000 0.815 66 A HN 0.143 nan 8.150 nan 0.000 0.443 67 D N -0.212 120.227 120.400 0.064 0.000 2.271 67 D HA 0.253 4.893 4.640 0.000 0.000 0.206 67 D C 0.923 177.231 176.300 0.013 0.000 0.967 67 D CA 0.868 54.888 54.000 0.034 0.000 0.867 67 D CB -0.257 40.557 40.800 0.023 0.000 0.960 67 D HN 0.378 nan 8.370 nan 0.000 0.509 68 A N 1.185 123.999 122.820 -0.010 0.000 2.454 68 A HA 0.081 4.401 4.320 0.000 0.000 0.260 68 A C 0.838 178.408 177.584 -0.023 0.000 1.106 68 A CA -0.154 51.856 52.037 -0.045 0.000 0.780 68 A CB 0.417 19.342 19.000 -0.125 0.000 1.044 68 A HN -0.086 nan 8.150 nan 0.000 0.498 69 D N 1.167 121.557 120.400 -0.016 0.000 2.194 69 D HA 0.002 4.642 4.640 0.000 0.000 0.204 69 D C 0.332 176.619 176.300 -0.022 0.000 0.964 69 D CA 1.039 55.038 54.000 -0.003 0.000 0.846 69 D CB 0.197 41.005 40.800 0.014 0.000 0.962 69 D HN 0.434 nan 8.370 nan 0.000 0.490 70 L N 1.513 122.705 121.223 -0.052 0.000 2.343 70 L HA 0.374 4.714 4.340 0.000 0.000 0.278 70 L C -1.399 175.408 176.870 -0.105 0.000 0.996 70 L CA -0.617 54.184 54.840 -0.064 0.000 0.831 70 L CB 1.939 43.958 42.059 -0.067 0.000 1.232 70 L HN -0.149 nan 8.230 nan 0.000 0.413 71 L N 5.832 126.972 121.223 -0.139 0.000 2.265 71 L HA 0.482 4.822 4.340 0.000 0.000 0.289 71 L C -0.940 175.816 176.870 -0.190 0.000 1.033 71 L CA -0.231 54.451 54.840 -0.263 0.000 0.814 71 L CB 1.165 42.929 42.059 -0.492 0.000 1.203 71 L HN 0.551 nan 8.230 nan 0.000 0.423 72 L N 5.965 127.088 121.223 -0.167 0.000 2.272 72 L HA 0.543 4.883 4.340 0.000 0.000 0.289 72 L C -0.183 176.602 176.870 -0.141 0.000 1.032 72 L CA -0.431 54.358 54.840 -0.086 0.000 0.810 72 L CB 1.229 43.277 42.059 -0.019 0.000 1.205 72 L HN 0.622 nan 8.230 nan 0.000 0.422 73 K N 1.401 121.716 120.400 -0.142 0.000 2.439 73 K HA 0.509 4.829 4.320 0.000 0.000 0.260 73 K C 0.171 176.749 176.600 -0.038 0.000 1.032 73 K CA -0.832 55.400 56.287 -0.093 0.000 0.882 73 K CB 2.613 35.064 32.500 -0.082 0.000 1.420 73 K HN 0.176 nan 8.250 nan 0.000 0.455 74 V N 0.275 120.229 119.914 0.066 0.000 2.521 74 V HA 0.081 4.202 4.120 0.000 0.000 0.239 74 V C 0.502 176.753 176.094 0.260 0.000 1.053 74 V CA 0.940 63.366 62.300 0.211 0.000 1.073 74 V CB -0.044 31.907 31.823 0.213 0.000 0.746 74 V HN 0.512 nan 8.190 nan 0.000 0.476 75 K N 1.142 121.653 120.400 0.185 0.000 2.245 75 K HA 0.329 4.649 4.320 0.000 0.000 0.234 75 K C -0.062 176.623 176.600 0.141 0.000 1.021 75 K CA -0.584 55.827 56.287 0.208 0.000 0.898 75 K CB 1.069 33.673 32.500 0.175 0.000 1.163 75 K HN 0.368 nan 8.250 nan 0.000 0.459 76 E N 1.722 122.022 120.200 0.167 0.000 2.404 76 E HA 0.130 4.480 4.350 0.000 0.000 0.261 76 E C -2.413 174.287 176.600 0.166 0.000 1.074 76 E CA -1.648 54.837 56.400 0.141 0.000 0.917 76 E CB -0.326 29.473 29.700 0.166 0.000 0.965 76 E HN 0.112 nan 8.360 nan 0.000 0.433 77 P HA 0.049 nan 4.420 nan 0.000 0.265 77 P C -0.217 177.222 177.300 0.231 0.000 1.193 77 P CA 0.325 63.567 63.100 0.236 0.000 0.765 77 P CB 0.212 32.076 31.700 0.272 0.000 0.823 78 I N -0.629 119.973 120.570 0.054 0.000 3.062 78 I HA 0.633 4.803 4.170 0.000 0.000 0.316 78 I C 1.397 177.115 176.117 -0.665 0.000 1.041 78 I CA -1.059 60.158 61.300 -0.138 0.000 1.069 78 I CB 1.022 38.959 38.000 -0.105 0.000 1.300 78 I HN 0.228 nan 8.210 nan 0.000 0.518 79 A N 2.599 124.866 122.820 -0.923 0.000 1.903 79 A HA -0.216 4.104 4.320 0.000 0.000 0.219 79 A C 2.226 179.341 177.584 -0.783 0.000 1.191 79 A CA 2.630 53.874 52.037 -1.322 0.000 0.638 79 A CB -1.402 17.244 19.000 -0.590 0.000 0.823 79 A HN 1.069 nan 8.150 nan 0.000 0.451 80 A N -0.928 121.634 122.820 -0.431 0.000 2.216 80 A HA -0.040 4.280 4.320 0.000 0.000 0.214 80 A C 1.681 179.107 177.584 -0.263 0.000 1.160 80 A CA 1.409 53.285 52.037 -0.267 0.000 0.725 80 A CB -0.370 18.524 19.000 -0.177 0.000 0.784 80 A HN 0.703 nan 8.150 nan 0.000 0.472 81 E N -1.792 118.220 120.200 -0.313 0.000 2.473 81 E HA 0.029 4.379 4.350 0.000 0.000 0.204 81 E C 0.835 177.273 176.600 -0.269 0.000 0.994 81 E CA -0.179 56.011 56.400 -0.350 0.000 0.945 81 E CB -0.030 29.495 29.700 -0.292 0.000 0.990 81 E HN 0.636 nan 8.360 nan 0.000 0.493 82 Y N 0.949 121.111 120.300 -0.231 0.000 2.241 82 Y HA -0.118 4.432 4.550 0.000 0.000 0.286 82 Y C 2.486 178.266 175.900 -0.200 0.000 1.166 82 Y CA 1.279 59.269 58.100 -0.184 0.000 1.203 82 Y CB -1.104 37.290 38.460 -0.110 0.000 0.977 82 Y HN 0.104 nan 8.280 nan 0.000 0.529 83 G N -0.644 108.123 108.800 -0.054 0.000 2.598 83 G HA2 -0.140 3.820 3.960 0.000 0.000 0.215 83 G HA3 -0.140 3.820 3.960 0.000 0.000 0.215 83 G C 1.786 176.583 174.900 -0.171 0.000 1.131 83 G CA 0.090 45.134 45.100 -0.093 0.000 0.785 83 G HN 0.322 nan 8.290 nan 0.000 0.539 84 R N -0.611 119.676 120.500 -0.355 0.000 2.246 84 R HA 0.233 4.573 4.340 0.000 0.000 0.199 84 R C 0.372 176.491 176.300 -0.302 0.000 0.984 84 R CA -0.293 55.514 56.100 -0.488 0.000 1.015 84 R CB -0.067 29.527 30.300 -1.176 0.000 0.930 84 R HN 0.275 nan 8.270 nan 0.000 0.475 85 L N 3.098 124.168 121.223 -0.255 0.000 2.490 85 L HA 0.065 4.405 4.340 0.000 0.000 0.274 85 L C 0.481 177.385 176.870 0.056 0.000 1.201 85 L CA 0.389 55.229 54.840 0.000 0.000 0.869 85 L CB 0.081 42.135 42.059 -0.008 0.000 1.123 85 L HN 0.163 nan 8.230 nan 0.000 0.484 86 R N 1.847 122.421 120.500 0.124 0.000 2.740 86 R HA 0.407 4.747 4.340 0.000 0.000 0.273 86 R C -0.661 175.700 176.300 0.101 0.000 0.998 86 R CA -0.996 55.169 56.100 0.108 0.000 0.900 86 R CB 1.303 31.676 30.300 0.121 0.000 1.223 86 R HN 0.547 nan 8.270 nan 0.000 0.466 87 H N 0.807 119.883 119.070 0.010 0.000 2.897 87 H HA 0.107 4.663 4.556 0.000 0.000 0.347 87 H C 0.868 176.210 175.328 0.024 0.000 1.068 87 H CA 2.612 58.655 56.048 -0.007 0.000 1.426 87 H CB 0.925 30.674 29.762 -0.023 0.000 1.410 87 H HN 0.966 nan 8.280 nan 0.000 0.597 88 G N 3.474 111.950 108.800 -0.539 0.000 2.159 88 G HA2 -0.257 3.703 3.960 0.000 0.000 0.256 88 G HA3 -0.257 3.703 3.960 0.000 0.000 0.256 88 G C 0.206 175.064 174.900 -0.071 0.000 0.977 88 G CA 0.524 45.465 45.100 -0.266 0.000 0.652 88 G HN 0.794 nan 8.290 nan 0.000 0.531 89 Q N -0.268 119.496 119.800 -0.061 0.000 2.342 89 Q HA 0.714 5.054 4.340 0.000 0.000 0.267 89 Q C -0.311 175.657 176.000 -0.052 0.000 1.038 89 Q CA -1.116 54.677 55.803 -0.016 0.000 0.832 89 Q CB 1.176 29.935 28.738 0.036 0.000 1.323 89 Q HN 0.351 nan 8.270 nan 0.000 0.448 90 I N 3.867 124.408 120.570 -0.048 0.000 2.315 90 I HA 0.223 4.394 4.170 0.000 0.000 0.291 90 I C -0.644 175.436 176.117 -0.062 0.000 1.006 90 I CA -0.700 60.550 61.300 -0.084 0.000 1.265 90 I CB 1.155 39.119 38.000 -0.059 0.000 1.387 90 I HN 0.481 nan 8.210 nan 0.000 0.475 91 L N 7.855 129.045 121.223 -0.055 0.000 2.282 91 L HA 0.534 4.874 4.340 0.000 0.000 0.288 91 L C -1.383 175.502 176.870 0.024 0.000 1.033 91 L CA -0.055 54.767 54.840 -0.031 0.000 0.807 91 L CB 1.041 43.107 42.059 0.011 0.000 1.209 91 L HN 0.385 nan 8.230 nan 0.000 0.423 92 F N 4.984 124.802 119.950 -0.220 0.000 2.500 92 F HA 0.721 5.248 4.527 0.000 0.000 0.349 92 F C -0.366 175.064 175.800 -0.617 0.000 1.127 92 F CA -0.210 57.613 58.000 -0.296 0.000 0.998 92 F CB 1.258 40.197 39.000 -0.102 0.000 1.237 92 F HN 0.623 nan 8.300 nan 0.000 0.439 93 T N 4.483 118.362 114.554 -1.126 0.000 2.700 93 T HA 0.423 4.773 4.350 0.000 0.000 0.307 93 T C -1.319 172.595 174.700 -1.310 0.000 1.580 93 T CA -0.513 60.727 62.100 -1.434 0.000 0.992 93 T CB 0.403 68.975 68.868 -0.492 0.000 1.577 93 T HN 0.129 nan 8.240 nan 0.000 0.496 94 F N 2.383 121.941 119.950 -0.653 0.000 2.538 94 F HA 0.322 4.849 4.527 0.000 0.000 0.371 94 F C 1.363 176.922 175.800 -0.401 0.000 1.087 94 F CA 0.074 57.838 58.000 -0.393 0.000 1.250 94 F CB 0.550 39.464 39.000 -0.143 0.000 1.110 94 F HN 0.371 nan 8.300 nan 0.000 0.570 95 L N 1.925 122.973 121.223 -0.291 0.000 2.515 95 L HA 0.074 4.414 4.340 0.000 0.000 0.202 95 L C 0.404 177.228 176.870 -0.076 0.000 1.056 95 L CA -0.062 54.688 54.840 -0.151 0.000 0.847 95 L CB -0.148 41.854 42.059 -0.095 0.000 1.131 95 L HN 0.610 nan 8.230 nan 0.000 0.484 96 H N 0.320 119.441 119.070 0.084 0.000 2.770 96 H HA -0.152 4.404 4.556 0.000 0.000 0.309 96 H C 1.219 176.567 175.328 0.033 0.000 1.206 96 H CA 0.558 56.638 56.048 0.053 0.000 1.147 96 H CB -1.922 27.863 29.762 0.039 0.000 1.422 96 H HN 0.320 nan 8.280 nan 0.000 0.420 97 L N -0.540 120.734 121.223 0.085 0.000 2.141 97 L HA -0.084 4.256 4.340 0.000 0.000 0.209 97 L C 2.706 179.605 176.870 0.047 0.000 1.094 97 L CA 1.268 56.139 54.840 0.052 0.000 0.763 97 L CB -0.269 41.803 42.059 0.021 0.000 0.908 97 L HN 0.468 nan 8.230 nan 0.000 0.437 98 A N 0.115 122.965 122.820 0.051 0.000 2.125 98 A HA -0.055 4.265 4.320 0.000 0.000 0.219 98 A C 2.229 179.834 177.584 0.035 0.000 1.156 98 A CA 1.606 53.664 52.037 0.035 0.000 0.671 98 A CB -0.402 18.616 19.000 0.030 0.000 0.794 98 A HN 0.405 nan 8.150 nan 0.000 0.459 99 A N -1.777 121.074 122.820 0.052 0.000 2.348 99 A HA 0.498 4.818 4.320 0.000 0.000 0.224 99 A C 0.858 178.464 177.584 0.037 0.000 1.227 99 A CA 0.742 52.801 52.037 0.038 0.000 0.885 99 A CB -0.001 19.018 19.000 0.033 0.000 0.933 99 A HN 0.501 nan 8.150 nan 0.000 0.506 100 S N -0.793 114.933 115.700 0.042 0.000 2.673 100 S HA 0.390 4.860 4.470 0.000 0.000 0.256 100 S C 0.560 175.171 174.600 0.018 0.000 1.141 100 S CA -0.586 57.637 58.200 0.038 0.000 1.109 100 S CB 0.727 63.965 63.200 0.063 0.000 1.101 100 S HN 0.351 nan 8.310 nan 0.000 0.471 101 R N 4.012 124.517 120.500 0.010 0.000 2.091 101 R HA 0.024 4.365 4.340 0.000 0.000 0.238 101 R C 2.086 178.369 176.300 -0.028 0.000 1.136 101 R CA 2.567 58.663 56.100 -0.007 0.000 0.959 101 R CB -0.884 29.414 30.300 -0.003 0.000 0.856 101 R HN 0.699 nan 8.270 nan 0.000 0.437 102 A N -0.483 122.331 122.820 -0.009 0.000 1.877 102 A HA -0.189 4.131 4.320 0.000 0.000 0.216 102 A C 2.671 180.147 177.584 -0.179 0.000 1.186 102 A CA 1.609 53.630 52.037 -0.027 0.000 0.620 102 A CB -1.387 17.671 19.000 0.097 0.000 0.822 102 A HN 0.590 nan 8.150 nan 0.000 0.443 103 C N -0.919 118.326 119.300 -0.092 0.000 2.432 103 C HA -0.091 4.369 4.460 0.000 0.000 0.277 103 C C 2.992 177.858 174.990 -0.206 0.000 1.249 103 C CA 2.018 60.929 59.018 -0.179 0.000 1.725 103 C CB -1.498 26.261 27.740 0.032 0.000 2.028 103 C HN 0.624 nan 8.230 nan 0.000 0.477 104 T N 0.667 115.158 114.554 -0.105 0.000 2.684 104 T HA -0.173 4.177 4.350 0.000 0.000 0.267 104 T C 1.343 175.973 174.700 -0.116 0.000 1.036 104 T CA 2.083 64.134 62.100 -0.082 0.000 1.148 104 T CB -0.522 68.323 68.868 -0.037 0.000 0.863 104 T HN 0.571 nan 8.240 nan 0.000 0.436 105 D N 1.224 121.545 120.400 -0.132 0.000 2.123 105 D HA -0.060 4.580 4.640 0.000 0.000 0.196 105 D C 2.365 178.554 176.300 -0.185 0.000 0.992 105 D CA 1.353 55.274 54.000 -0.130 0.000 0.833 105 D CB -0.486 40.246 40.800 -0.113 0.000 0.954 105 D HN 0.424 nan 8.370 nan 0.000 0.455 106 A N 0.583 123.205 122.820 -0.330 0.000 1.902 106 A HA -0.118 4.203 4.320 0.000 0.000 0.217 106 A C 2.444 179.888 177.584 -0.234 0.000 1.181 106 A CA 0.872 52.668 52.037 -0.402 0.000 0.623 106 A CB -0.738 17.691 19.000 -0.952 0.000 0.818 106 A HN 0.198 nan 8.150 nan 0.000 0.443 107 L N -0.668 120.437 121.223 -0.196 0.000 1.994 107 L HA -0.200 4.140 4.340 0.000 0.000 0.208 107 L C 2.623 179.443 176.870 -0.083 0.000 1.071 107 L CA 1.287 56.064 54.840 -0.105 0.000 0.745 107 L CB -0.612 41.399 42.059 -0.080 0.000 0.892 107 L HN 0.376 nan 8.230 nan 0.000 0.431 108 L N -0.517 120.656 121.223 -0.084 0.000 2.017 108 L HA -0.238 4.102 4.340 0.000 0.000 0.208 108 L C 2.222 179.055 176.870 -0.061 0.000 1.073 108 L CA 1.161 55.962 54.840 -0.064 0.000 0.745 108 L CB -0.675 41.352 42.059 -0.053 0.000 0.894 108 L HN 0.290 nan 8.230 nan 0.000 0.432 109 D N -0.504 119.852 120.400 -0.073 0.000 2.178 109 D HA -0.130 4.510 4.640 0.000 0.000 0.202 109 D C 2.378 178.649 176.300 -0.048 0.000 0.974 109 D CA 1.555 55.519 54.000 -0.061 0.000 0.841 109 D CB -0.061 40.698 40.800 -0.068 0.000 0.953 109 D HN 0.354 nan 8.370 nan 0.000 0.478 110 S N -0.740 114.931 115.700 -0.048 0.000 2.461 110 S HA 0.115 4.585 4.470 0.000 0.000 0.228 110 S C 1.913 176.523 174.600 0.017 0.000 1.005 110 S CA 0.917 59.106 58.200 -0.018 0.000 0.942 110 S CB -0.044 63.146 63.200 -0.017 0.000 0.776 110 S HN 0.306 nan 8.310 nan 0.000 0.514 111 G N 0.716 109.514 108.800 -0.003 0.000 2.148 111 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 111 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 111 G C 0.207 175.100 174.900 -0.012 0.000 0.981 111 G CA 0.544 45.659 45.100 0.025 0.000 0.670 111 G HN 0.792 nan 8.290 nan 0.000 0.528 112 T N 0.798 115.334 114.554 -0.031 0.000 2.856 112 T HA 0.483 4.833 4.350 0.000 0.000 0.306 112 T C 0.832 175.459 174.700 -0.122 0.000 1.062 112 T CA 1.054 63.115 62.100 -0.064 0.000 1.083 112 T CB 0.334 69.200 68.868 -0.002 0.000 0.984 112 T HN 0.298 nan 8.240 nan 0.000 0.542 113 T N 3.729 118.183 114.554 -0.166 0.000 2.733 113 T HA 0.490 4.840 4.350 0.000 0.000 0.294 113 T C -0.132 174.427 174.700 -0.235 0.000 0.956 113 T CA -0.723 61.209 62.100 -0.280 0.000 0.987 113 T CB 0.536 69.054 68.868 -0.583 0.000 0.920 113 T HN 0.650 nan 8.240 nan 0.000 0.470 114 S N 3.306 118.890 115.700 -0.193 0.000 2.513 114 S HA 0.796 5.266 4.470 0.000 0.000 0.299 114 S C -0.698 173.838 174.600 -0.106 0.000 1.087 114 S CA -0.954 57.176 58.200 -0.116 0.000 1.012 114 S CB 0.930 64.090 63.200 -0.066 0.000 1.044 114 S HN 0.593 nan 8.310 nan 0.000 0.485 115 I N 2.018 122.565 120.570 -0.039 0.000 2.466 115 I HA 0.572 4.742 4.170 0.000 0.000 0.289 115 I C -0.014 176.161 176.117 0.097 0.000 1.026 115 I CA -1.023 60.297 61.300 0.033 0.000 1.078 115 I CB 1.988 39.980 38.000 -0.012 0.000 1.249 115 I HN 0.895 nan 8.210 nan 0.000 0.429 116 A N 5.645 128.485 122.820 0.033 0.000 2.289 116 A HA 0.401 4.721 4.320 0.000 0.000 0.298 116 A C 0.612 178.190 177.584 -0.008 0.000 1.208 116 A CA -0.216 51.782 52.037 -0.065 0.000 0.845 116 A CB 0.058 19.029 19.000 -0.049 0.000 1.125 116 A HN 0.850 nan 8.150 nan 0.000 0.517 117 Y N 1.076 121.180 120.300 -0.327 0.000 2.102 117 Y HA -0.293 4.258 4.550 0.000 0.000 0.280 117 Y C 2.545 178.317 175.900 -0.214 0.000 1.178 117 Y CA 1.380 59.172 58.100 -0.514 0.000 1.146 117 Y CB 0.148 37.852 38.460 -1.260 0.000 0.968 117 Y HN 0.849 nan 8.280 nan 0.000 0.504 118 E N 0.459 120.732 120.200 0.122 0.000 2.511 118 E HA -0.087 4.263 4.350 0.000 0.000 0.196 118 E C 1.119 177.785 176.600 0.110 0.000 1.066 118 E CA 1.447 57.978 56.400 0.218 0.000 0.871 118 E CB -0.441 29.445 29.700 0.310 0.000 0.863 118 E HN 0.527 nan 8.360 nan 0.000 0.520 119 T N -2.187 112.407 114.554 0.066 0.000 3.040 119 T HA 0.266 4.616 4.350 0.000 0.000 0.266 119 T C 0.625 175.349 174.700 0.039 0.000 1.005 119 T CA -0.365 61.766 62.100 0.051 0.000 0.906 119 T CB 0.066 68.960 68.868 0.043 0.000 1.082 119 T HN -0.073 nan 8.240 nan 0.000 0.531 120 V N 2.443 122.371 119.914 0.024 0.000 2.540 120 V HA 0.260 4.380 4.120 0.000 0.000 0.297 120 V C 0.005 176.095 176.094 -0.008 0.000 1.024 120 V CA 0.355 62.644 62.300 -0.019 0.000 1.105 120 V CB 0.483 32.221 31.823 -0.142 0.000 0.938 120 V HN 0.631 nan 8.190 nan 0.000 0.482 121 Q N 3.489 123.303 119.800 0.024 0.000 2.280 121 Q HA 0.402 4.742 4.340 0.000 0.000 0.259 121 Q C -0.273 175.764 176.000 0.062 0.000 0.964 121 Q CA -0.580 55.248 55.803 0.042 0.000 0.844 121 Q CB 2.018 30.781 28.738 0.042 0.000 1.334 121 Q HN 0.893 nan 8.270 nan 0.000 0.423 122 T N -0.277 114.318 114.554 0.069 0.000 2.788 122 T HA 0.509 4.859 4.350 0.000 0.000 0.280 122 T C 1.173 175.907 174.700 0.056 0.000 0.984 122 T CA 0.031 62.177 62.100 0.077 0.000 0.972 122 T CB 1.040 69.958 68.868 0.084 0.000 1.039 122 T HN 0.641 nan 8.240 nan 0.000 0.530 123 A N 0.583 123.434 122.820 0.051 0.000 2.119 123 A HA 0.004 4.324 4.320 0.000 0.000 0.217 123 A C 1.767 179.372 177.584 0.034 0.000 1.153 123 A CA 1.218 53.279 52.037 0.040 0.000 0.692 123 A CB -0.919 18.102 19.000 0.035 0.000 0.799 123 A HN 0.930 nan 8.150 nan 0.000 0.458 124 D N -2.076 118.344 120.400 0.035 0.000 2.349 124 D HA 0.244 4.884 4.640 0.000 0.000 0.224 124 D C 1.226 177.543 176.300 0.030 0.000 1.029 124 D CA 0.927 54.944 54.000 0.029 0.000 0.879 124 D CB -0.539 40.277 40.800 0.027 0.000 0.906 124 D HN 0.677 nan 8.370 nan 0.000 0.528 125 G N -0.337 108.483 108.800 0.034 0.000 2.225 125 G HA2 -0.213 3.747 3.960 0.000 0.000 0.254 125 G HA3 -0.213 3.747 3.960 0.000 0.000 0.254 125 G C 0.578 175.500 174.900 0.036 0.000 0.988 125 G CA 0.201 45.321 45.100 0.033 0.000 0.625 125 G HN 0.840 nan 8.290 nan 0.000 0.527 126 A N 0.058 122.901 122.820 0.039 0.000 2.425 126 A HA 0.647 4.968 4.320 0.000 0.000 0.242 126 A C 0.515 178.127 177.584 0.047 0.000 1.077 126 A CA 0.394 52.456 52.037 0.042 0.000 0.781 126 A CB 0.255 19.279 19.000 0.041 0.000 1.020 126 A HN 0.963 nan 8.150 nan 0.000 0.494 127 L N 3.700 124.952 121.223 0.049 0.000 2.371 127 L HA 0.293 4.633 4.340 0.000 0.000 0.262 127 L C -1.492 175.407 176.870 0.047 0.000 1.054 127 L CA -1.427 53.442 54.840 0.049 0.000 0.924 127 L CB 1.557 43.655 42.059 0.065 0.000 1.295 127 L HN 0.618 nan 8.230 nan 0.000 0.441 128 P HA -0.082 nan 4.420 nan 0.000 0.226 128 P C 1.233 178.539 177.300 0.010 0.000 1.153 128 P CA 0.944 64.071 63.100 0.045 0.000 0.777 128 P CB 0.575 32.332 31.700 0.094 0.000 0.794 129 L N -1.666 119.526 121.223 -0.051 0.000 2.298 129 L HA 0.061 4.401 4.340 0.000 0.000 0.209 129 L C 2.451 179.365 176.870 0.073 0.000 1.084 129 L CA 0.217 54.981 54.840 -0.127 0.000 0.816 129 L CB -0.769 41.073 42.059 -0.362 0.000 0.967 129 L HN -0.061 nan 8.230 nan 0.000 0.460 130 L N 0.887 122.218 121.223 0.180 0.000 2.093 130 L HA -0.031 4.309 4.340 0.000 0.000 0.208 130 L C 2.675 179.644 176.870 0.165 0.000 1.085 130 L CA 1.804 56.818 54.840 0.289 0.000 0.755 130 L CB -0.630 41.567 42.059 0.230 0.000 0.904 130 L HN 0.137 nan 8.230 nan 0.000 0.435 131 A N 1.001 123.888 122.820 0.111 0.000 1.884 131 A HA -0.186 4.135 4.320 0.000 0.000 0.219 131 A C 0.038 177.676 177.584 0.091 0.000 1.197 131 A CA 2.326 54.416 52.037 0.089 0.000 0.637 131 A CB -2.325 16.718 19.000 0.072 0.000 0.827 131 A HN 0.519 nan 8.150 nan 0.000 0.450 132 P HA -0.140 nan 4.420 nan 0.000 0.220 132 P C 1.423 178.778 177.300 0.092 0.000 1.148 132 P CA 1.172 64.326 63.100 0.089 0.000 0.803 132 P CB -0.203 31.545 31.700 0.080 0.000 0.782 133 M N -0.406 119.257 119.600 0.105 0.000 2.236 133 M HA -0.010 4.470 4.480 0.000 0.000 0.266 133 M C 2.206 178.524 176.300 0.029 0.000 1.070 133 M CA 1.224 56.562 55.300 0.063 0.000 1.137 133 M CB -1.812 30.795 32.600 0.013 0.000 1.378 133 M HN -0.095 nan 8.290 nan 0.000 0.426 134 S N 0.796 116.520 115.700 0.041 0.000 2.383 134 S HA -0.154 4.316 4.470 0.000 0.000 0.229 134 S C 1.801 176.433 174.600 0.054 0.000 1.030 134 S CA 1.266 59.488 58.200 0.037 0.000 1.002 134 S CB -0.213 63.018 63.200 0.052 0.000 0.829 134 S HN 0.521 nan 8.310 nan 0.000 0.467 135 E N 0.568 120.813 120.200 0.075 0.000 2.051 135 E HA -0.113 4.238 4.350 0.000 0.000 0.192 135 E C 2.170 178.806 176.600 0.061 0.000 0.991 135 E CA 1.317 57.769 56.400 0.086 0.000 0.799 135 E CB -0.310 29.450 29.700 0.101 0.000 0.748 135 E HN 0.271 nan 8.360 nan 0.000 0.449 136 V N 1.673 121.622 119.914 0.059 0.000 2.255 136 V HA -0.319 3.801 4.120 0.000 0.000 0.247 136 V C 2.397 178.516 176.094 0.043 0.000 1.051 136 V CA 2.047 64.380 62.300 0.054 0.000 1.018 136 V CB -0.883 30.980 31.823 0.067 0.000 0.641 136 V HN 0.346 nan 8.190 nan 0.000 0.445 137 A N 0.437 123.277 122.820 0.033 0.000 1.902 137 A HA -0.084 4.236 4.320 0.000 0.000 0.217 137 A C 2.419 180.004 177.584 0.002 0.000 1.181 137 A CA 1.989 54.038 52.037 0.020 0.000 0.623 137 A CB -1.274 17.722 19.000 -0.006 0.000 0.818 137 A HN 0.547 nan 8.150 nan 0.000 0.443 138 G N -0.414 108.388 108.800 0.003 0.000 2.446 138 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 138 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 138 G C 1.767 176.650 174.900 -0.029 0.000 1.168 138 G CA 0.908 46.000 45.100 -0.013 0.000 0.771 138 G HN 0.571 nan 8.290 nan 0.000 0.551 139 R N -0.205 120.286 120.500 -0.015 0.000 2.096 139 R HA 0.084 4.424 4.340 0.000 0.000 0.235 139 R C 2.657 178.946 176.300 -0.019 0.000 1.127 139 R CA 0.827 56.913 56.100 -0.022 0.000 0.968 139 R CB -0.500 29.798 30.300 -0.003 0.000 0.861 139 R HN 0.327 nan 8.270 nan 0.000 0.440 140 L N 0.305 121.526 121.223 -0.002 0.000 2.083 140 L HA -0.149 4.191 4.340 0.000 0.000 0.209 140 L C 2.721 179.560 176.870 -0.052 0.000 1.083 140 L CA 1.111 55.952 54.840 0.000 0.000 0.752 140 L CB -0.602 41.489 42.059 0.053 0.000 0.899 140 L HN 0.238 nan 8.230 nan 0.000 0.433 141 A N 0.162 122.940 122.820 -0.069 0.000 1.917 141 A HA -0.257 4.063 4.320 0.000 0.000 0.219 141 A C 2.531 180.046 177.584 -0.114 0.000 1.182 141 A CA 1.994 53.958 52.037 -0.122 0.000 0.633 141 A CB -0.743 18.203 19.000 -0.090 0.000 0.819 141 A HN 0.428 nan 8.150 nan 0.000 0.448 142 A N 0.017 122.792 122.820 -0.076 0.000 1.902 142 A HA -0.216 4.104 4.320 0.000 0.000 0.217 142 A C 2.249 179.807 177.584 -0.043 0.000 1.181 142 A CA 1.907 53.906 52.037 -0.063 0.000 0.623 142 A CB -0.653 18.310 19.000 -0.061 0.000 0.818 142 A HN 0.811 nan 8.150 nan 0.000 0.443 143 Q N -0.858 118.922 119.800 -0.034 0.000 2.137 143 Q HA -0.028 4.312 4.340 0.000 0.000 0.198 143 Q C 1.740 177.749 176.000 0.016 0.000 0.960 143 Q CA 1.684 57.484 55.803 -0.005 0.000 0.847 143 Q CB -0.395 28.339 28.738 -0.006 0.000 0.915 143 Q HN 0.259 nan 8.270 nan 0.000 0.448 144 V N 1.475 121.365 119.914 -0.040 0.000 2.379 144 V HA -0.123 3.997 4.120 0.000 0.000 0.245 144 V C 2.398 178.500 176.094 0.013 0.000 1.044 144 V CA 1.902 64.172 62.300 -0.049 0.000 1.036 144 V CB -0.837 30.786 31.823 -0.334 0.000 0.664 144 V HN 0.667 nan 8.190 nan 0.000 0.453 145 G N -0.382 108.367 108.800 -0.086 0.000 2.440 145 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 145 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 145 G C 1.775 176.696 174.900 0.036 0.000 1.154 145 G CA 1.091 46.170 45.100 -0.035 0.000 0.767 145 G HN 0.604 nan 8.290 nan 0.000 0.552 146 A N -0.226 122.613 122.820 0.032 0.000 1.902 146 A HA -0.042 4.278 4.320 0.000 0.000 0.217 146 A C 2.237 179.854 177.584 0.056 0.000 1.181 146 A CA 1.699 53.755 52.037 0.033 0.000 0.623 146 A CB -0.670 18.347 19.000 0.028 0.000 0.818 146 A HN 0.442 nan 8.150 nan 0.000 0.443 147 Y N -0.007 120.273 120.300 -0.034 0.000 2.181 147 Y HA -0.215 4.335 4.550 0.000 0.000 0.288 147 Y C 2.475 178.284 175.900 -0.151 0.000 1.146 147 Y CA 2.187 60.230 58.100 -0.095 0.000 1.164 147 Y CB -0.200 38.186 38.460 -0.123 0.000 0.982 147 Y HN 0.495 nan 8.280 nan 0.000 0.515 148 H N -0.734 118.404 119.070 0.113 0.000 2.547 148 H HA 0.016 4.573 4.556 0.000 0.000 0.272 148 H C 2.078 177.400 175.328 -0.010 0.000 0.989 148 H CA 0.946 57.032 56.048 0.063 0.000 1.214 148 H CB 0.058 29.890 29.762 0.116 0.000 1.389 148 H HN 0.380 nan 8.280 nan 0.000 0.577 149 L N 0.468 121.717 121.223 0.042 0.000 2.465 149 L HA -0.033 4.307 4.340 0.000 0.000 0.224 149 L C 0.858 177.695 176.870 -0.054 0.000 1.145 149 L CA 0.229 55.065 54.840 -0.006 0.000 0.834 149 L CB -0.094 41.956 42.059 -0.016 0.000 0.944 149 L HN 0.143 nan 8.230 nan 0.000 0.451 150 M N -0.667 118.859 119.600 -0.124 0.000 2.239 150 M HA -0.030 4.451 4.480 0.000 0.000 0.348 150 M C 1.403 177.634 176.300 -0.115 0.000 1.239 150 M CA 0.020 55.222 55.300 -0.163 0.000 1.114 150 M CB 1.026 33.439 32.600 -0.312 0.000 1.641 150 M HN -0.094 nan 8.290 nan 0.000 0.453 151 R N 1.694 122.143 120.500 -0.086 0.000 2.105 151 R HA -0.128 4.213 4.340 0.000 0.000 0.239 151 R C 1.906 178.173 176.300 -0.054 0.000 1.135 151 R CA 2.486 58.554 56.100 -0.054 0.000 0.967 151 R CB -0.913 29.360 30.300 -0.044 0.000 0.861 151 R HN 0.883 nan 8.270 nan 0.000 0.442 152 T N -1.896 112.606 114.554 -0.087 0.000 3.051 152 T HA -0.041 4.309 4.350 0.000 0.000 0.269 152 T C 1.137 175.796 174.700 -0.068 0.000 1.127 152 T CA 0.722 62.776 62.100 -0.078 0.000 1.107 152 T CB -0.069 68.736 68.868 -0.104 0.000 0.898 152 T HN 0.166 nan 8.240 nan 0.000 0.517 153 Q N 0.306 120.054 119.800 -0.086 0.000 2.247 153 Q HA 0.345 4.686 4.340 0.000 0.000 0.211 153 Q C 1.654 177.693 176.000 0.064 0.000 0.861 153 Q CA 0.600 56.389 55.803 -0.024 0.000 0.949 153 Q CB 0.745 29.409 28.738 -0.125 0.000 1.115 153 Q HN 0.745 nan 8.270 nan 0.000 0.507 154 G N 0.157 108.976 108.800 0.031 0.000 2.175 154 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 154 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 154 G C 0.527 175.452 174.900 0.041 0.000 0.982 154 G CA -0.098 45.030 45.100 0.046 0.000 0.641 154 G HN 0.565 nan 8.290 nan 0.000 0.527 155 G N -0.965 107.853 108.800 0.031 0.000 2.588 155 G HA2 0.491 4.451 3.960 0.000 0.000 0.281 155 G HA3 0.491 4.451 3.960 0.000 0.000 0.281 155 G C 0.842 175.741 174.900 -0.000 0.000 1.236 155 G CA 0.393 45.507 45.100 0.024 0.000 0.969 155 G HN 0.426 nan 8.290 nan 0.000 0.504 156 R N -0.837 119.659 120.500 -0.005 0.000 2.159 156 R HA 0.025 4.365 4.340 0.000 0.000 0.237 156 R C 1.639 177.926 176.300 -0.022 0.000 1.131 156 R CA 1.446 57.538 56.100 -0.014 0.000 0.982 156 R CB -0.357 29.933 30.300 -0.017 0.000 0.868 156 R HN 1.207 nan 8.270 nan 0.000 0.453 157 G N -0.475 108.307 108.800 -0.030 0.000 2.203 157 G HA2 -0.185 3.775 3.960 0.000 0.000 0.231 157 G HA3 -0.185 3.775 3.960 0.000 0.000 0.231 157 G C -0.560 174.318 174.900 -0.037 0.000 1.058 157 G CA 0.005 45.082 45.100 -0.039 0.000 0.781 157 G HN 0.189 nan 8.290 nan 0.000 0.496 158 V N 0.661 120.553 119.914 -0.037 0.000 2.495 158 V HA 0.690 4.810 4.120 0.000 0.000 0.298 158 V C 0.471 176.543 176.094 -0.036 0.000 1.031 158 V CA -1.039 61.241 62.300 -0.034 0.000 0.871 158 V CB 1.786 33.590 31.823 -0.031 0.000 0.988 158 V HN 0.513 nan 8.190 nan 0.000 0.432 159 L N 4.829 126.032 121.223 -0.033 0.000 2.331 159 L HA 0.290 4.630 4.340 0.000 0.000 0.278 159 L C 1.231 178.086 176.870 -0.026 0.000 1.106 159 L CA 0.292 55.114 54.840 -0.031 0.000 0.824 159 L CB 1.028 43.072 42.059 -0.027 0.000 1.142 159 L HN 0.778 nan 8.230 nan 0.000 0.443 160 M N 4.136 123.722 119.600 -0.024 0.000 2.151 160 M HA -0.138 4.342 4.480 0.000 0.000 0.256 160 M C 1.483 177.770 176.300 -0.022 0.000 1.072 160 M CA 2.458 57.744 55.300 -0.023 0.000 1.090 160 M CB -0.899 31.691 32.600 -0.018 0.000 1.294 160 M HN 0.783 nan 8.290 nan 0.000 0.415 161 G N -1.653 107.137 108.800 -0.017 0.000 3.189 161 G HA2 0.451 4.411 3.960 0.000 0.000 0.225 161 G HA3 0.451 4.411 3.960 0.000 0.000 0.225 161 G C 0.773 175.665 174.900 -0.012 0.000 1.159 161 G CA 0.331 45.423 45.100 -0.014 0.000 0.763 161 G HN 0.950 nan 8.290 nan 0.000 0.549 162 G N -0.781 108.010 108.800 -0.015 0.000 2.633 162 G HA2 0.098 4.058 3.960 0.000 0.000 0.263 162 G HA3 0.098 4.058 3.960 0.000 0.000 0.263 162 G C 0.016 174.909 174.900 -0.011 0.000 1.310 162 G CA 0.627 45.719 45.100 -0.014 0.000 0.914 162 G HN 1.554 nan 8.290 nan 0.000 0.569 163 V N -4.491 115.418 119.914 -0.009 0.000 3.159 163 V HA 0.820 4.940 4.120 0.000 0.000 0.308 163 V C -2.675 173.416 176.094 -0.005 0.000 1.190 163 V CA -1.915 60.382 62.300 -0.006 0.000 1.037 163 V CB 1.629 33.447 31.823 -0.007 0.000 1.060 163 V HN 0.818 nan 8.190 nan 0.000 0.437 164 P HA 0.337 nan 4.420 nan 0.000 0.261 164 P C 0.930 178.229 177.300 -0.002 0.000 1.183 164 P CA 2.098 65.197 63.100 -0.001 0.000 0.761 164 P CB 0.427 32.127 31.700 0.000 0.000 0.785 165 G N 1.333 110.132 108.800 -0.002 0.000 2.194 165 G HA2 -0.170 3.791 3.960 0.000 0.000 0.236 165 G HA3 -0.170 3.791 3.960 0.000 0.000 0.236 165 G C -0.106 174.791 174.900 -0.005 0.000 0.987 165 G CA -0.115 44.984 45.100 -0.003 0.000 0.635 165 G HN 0.549 nan 8.290 nan 0.000 0.520 166 V N 1.646 121.556 119.914 -0.006 0.000 2.709 166 V HA 0.532 4.652 4.120 0.000 0.000 0.308 166 V C 0.409 176.496 176.094 -0.011 0.000 1.062 166 V CA -0.647 61.648 62.300 -0.009 0.000 0.901 166 V CB 1.863 33.679 31.823 -0.011 0.000 1.003 166 V HN 0.590 nan 8.190 nan 0.000 0.425 167 E N 6.105 126.297 120.200 -0.014 0.000 2.413 167 E HA 0.236 4.586 4.350 0.000 0.000 0.263 167 E C -2.387 174.202 176.600 -0.019 0.000 1.015 167 E CA -1.058 55.332 56.400 -0.017 0.000 0.916 167 E CB 0.722 30.410 29.700 -0.020 0.000 0.947 167 E HN 0.442 nan 8.360 nan 0.000 0.440 168 P HA 0.143 nan 4.420 nan 0.000 0.277 168 P C -0.754 176.528 177.300 -0.030 0.000 1.271 168 P CA -0.554 62.533 63.100 -0.023 0.000 0.795 168 P CB 0.627 32.316 31.700 -0.020 0.000 1.101 169 A N 0.386 123.187 122.820 -0.032 0.000 2.425 169 A HA 0.150 4.470 4.320 0.000 0.000 0.242 169 A C 0.289 177.844 177.584 -0.047 0.000 1.077 169 A CA 0.050 52.063 52.037 -0.039 0.000 0.781 169 A CB -0.467 18.510 19.000 -0.037 0.000 1.020 169 A HN 0.554 nan 8.150 nan 0.000 0.494 170 D N 1.675 122.043 120.400 -0.054 0.000 2.373 170 D HA 0.434 5.074 4.640 0.000 0.000 0.227 170 D C -1.072 175.187 176.300 -0.067 0.000 1.091 170 D CA -0.020 53.940 54.000 -0.067 0.000 0.840 170 D CB 1.129 41.886 40.800 -0.071 0.000 1.060 170 D HN 0.122 nan 8.370 nan 0.000 0.502 171 V N 4.019 123.892 119.914 -0.068 0.000 2.459 171 V HA 0.389 4.509 4.120 0.000 0.000 0.295 171 V C 0.202 176.257 176.094 -0.065 0.000 1.029 171 V CA -0.840 61.421 62.300 -0.066 0.000 0.874 171 V CB 1.914 33.699 31.823 -0.064 0.000 0.985 171 V HN 0.346 nan 8.190 nan 0.000 0.438 172 V N 5.436 125.312 119.914 -0.062 0.000 2.448 172 V HA 0.503 4.623 4.120 0.000 0.000 0.295 172 V C -0.331 175.743 176.094 -0.034 0.000 1.025 172 V CA -0.540 61.729 62.300 -0.051 0.000 0.859 172 V CB 2.066 33.853 31.823 -0.061 0.000 0.988 172 V HN 0.621 nan 8.190 nan 0.000 0.431 173 V N 6.434 126.333 119.914 -0.024 0.000 2.448 173 V HA 0.506 4.626 4.120 0.000 0.000 0.295 173 V C -0.193 175.903 176.094 0.004 0.000 1.025 173 V CA -0.441 61.852 62.300 -0.011 0.000 0.859 173 V CB 1.775 33.583 31.823 -0.024 0.000 0.988 173 V HN 0.689 nan 8.190 nan 0.000 0.431 174 I N 4.508 125.091 120.570 0.021 0.000 2.307 174 I HA 0.740 4.910 4.170 0.000 0.000 0.289 174 I C 0.691 176.813 176.117 0.008 0.000 1.021 174 I CA -0.126 61.186 61.300 0.019 0.000 1.224 174 I CB 1.147 39.178 38.000 0.051 0.000 1.376 174 I HN 0.864 nan 8.210 nan 0.000 0.470 175 G N 4.333 113.137 108.800 0.006 0.000 3.226 175 G HA2 0.147 4.107 3.960 0.000 0.000 0.685 175 G HA3 0.147 4.107 3.960 0.000 0.000 0.685 175 G C -0.334 174.586 174.900 0.034 0.000 1.207 175 G CA -0.346 44.761 45.100 0.012 0.000 0.877 175 G HN 0.886 nan 8.290 nan 0.000 0.585 176 A N 1.504 124.354 122.820 0.049 0.000 2.610 176 A HA 0.774 5.094 4.320 0.000 0.000 0.286 176 A C 1.435 179.076 177.584 0.096 0.000 1.306 176 A CA 1.210 53.297 52.037 0.083 0.000 0.942 176 A CB -0.161 18.889 19.000 0.082 0.000 1.112 176 A HN 2.050 nan 8.150 nan 0.000 0.527 177 G N -0.890 107.958 108.800 0.079 0.000 2.582 177 G HA2 0.338 4.299 3.960 0.000 0.000 0.232 177 G HA3 0.338 4.299 3.960 0.000 0.000 0.232 177 G C 1.023 175.994 174.900 0.118 0.000 1.458 177 G CA 0.740 45.885 45.100 0.075 0.000 1.062 177 G HN 0.149 nan 8.290 nan 0.000 0.566 178 T N 0.994 115.608 114.554 0.099 0.000 2.652 178 T HA -0.131 4.219 4.350 0.000 0.000 0.267 178 T C 2.737 177.533 174.700 0.160 0.000 1.039 178 T CA 2.178 64.361 62.100 0.139 0.000 1.153 178 T CB -0.559 68.368 68.868 0.098 0.000 0.863 178 T HN 0.563 nan 8.240 nan 0.000 0.428 179 A N 1.221 124.096 122.820 0.092 0.000 1.930 179 A HA 0.177 4.497 4.320 0.000 0.000 0.217 179 A C 2.612 180.226 177.584 0.049 0.000 1.175 179 A CA 1.788 53.859 52.037 0.057 0.000 0.627 179 A CB -1.276 17.734 19.000 0.016 0.000 0.815 179 A HN 0.520 nan 8.150 nan 0.000 0.443 180 G N -1.531 107.308 108.800 0.065 0.000 2.394 180 G HA2 -0.218 3.743 3.960 0.000 0.000 0.214 180 G HA3 -0.218 3.743 3.960 0.000 0.000 0.214 180 G C 1.541 176.478 174.900 0.061 0.000 1.176 180 G CA 1.168 46.296 45.100 0.046 0.000 0.786 180 G HN 0.602 nan 8.290 nan 0.000 0.533 181 Y N 2.035 122.347 120.300 0.019 0.000 2.114 181 Y HA -0.193 4.357 4.550 0.000 0.000 0.282 181 Y C 2.609 178.534 175.900 0.041 0.000 1.165 181 Y CA 2.230 60.355 58.100 0.043 0.000 1.148 181 Y CB -0.388 38.123 38.460 0.085 0.000 0.972 181 Y HN 0.143 nan 8.280 nan 0.000 0.504 182 N N 0.478 119.097 118.700 -0.134 0.000 2.120 182 N HA -0.186 4.555 4.740 0.000 0.000 0.188 182 N C 2.017 177.417 175.510 -0.184 0.000 1.024 182 N CA 1.356 54.275 53.050 -0.219 0.000 0.852 182 N CB -0.497 37.989 38.487 -0.001 0.000 1.003 182 N HN 0.548 nan 8.380 nan 0.000 0.424 183 A N 1.360 124.113 122.820 -0.111 0.000 1.883 183 A HA -0.048 4.272 4.320 0.000 0.000 0.217 183 A C 2.418 179.914 177.584 -0.147 0.000 1.186 183 A CA 1.981 53.956 52.037 -0.103 0.000 0.624 183 A CB -0.780 18.179 19.000 -0.068 0.000 0.822 183 A HN 0.342 nan 8.150 nan 0.000 0.444 184 A N -0.188 122.521 122.820 -0.185 0.000 1.877 184 A HA -0.165 4.155 4.320 0.000 0.000 0.216 184 A C 2.242 179.619 177.584 -0.345 0.000 1.186 184 A CA 1.895 53.788 52.037 -0.240 0.000 0.620 184 A CB -0.519 18.338 19.000 -0.239 0.000 0.822 184 A HN 0.605 nan 8.150 nan 0.000 0.443 185 R N -0.473 119.770 120.500 -0.428 0.000 2.083 185 R HA -0.129 4.211 4.340 0.000 0.000 0.237 185 R C 1.753 177.947 176.300 -0.177 0.000 1.137 185 R CA 1.974 57.858 56.100 -0.361 0.000 0.951 185 R CB -0.313 29.771 30.300 -0.360 0.000 0.851 185 R HN 0.409 nan 8.270 nan 0.000 0.434 186 I N 1.093 121.572 120.570 -0.151 0.000 2.286 186 I HA -0.086 4.084 4.170 0.000 0.000 0.245 186 I C 2.547 178.617 176.117 -0.078 0.000 1.104 186 I CA 1.338 62.587 61.300 -0.084 0.000 1.397 186 I CB -1.614 36.347 38.000 -0.066 0.000 1.072 186 I HN 0.322 nan 8.210 nan 0.000 0.417 187 A N 1.080 123.840 122.820 -0.100 0.000 1.908 187 A HA -0.284 4.036 4.320 0.000 0.000 0.218 187 A C 2.187 179.722 177.584 -0.082 0.000 1.181 187 A CA 2.306 54.292 52.037 -0.084 0.000 0.627 187 A CB -1.111 17.834 19.000 -0.091 0.000 0.818 187 A HN 0.503 nan 8.150 nan 0.000 0.445 188 N N -0.195 118.433 118.700 -0.121 0.000 2.120 188 N HA -0.058 4.683 4.740 0.000 0.000 0.188 188 N C 1.714 177.197 175.510 -0.043 0.000 1.024 188 N CA 1.896 54.884 53.050 -0.104 0.000 0.852 188 N CB -0.530 37.836 38.487 -0.203 0.000 1.003 188 N HN 0.300 nan 8.380 nan 0.000 0.424 189 G N -0.106 108.675 108.800 -0.032 0.000 2.443 189 G HA2 -0.164 3.796 3.960 0.000 0.000 0.219 189 G HA3 -0.164 3.796 3.960 0.000 0.000 0.219 189 G C 1.280 176.178 174.900 -0.003 0.000 1.131 189 G CA 0.499 45.600 45.100 0.003 0.000 0.775 189 G HN 0.344 nan 8.290 nan 0.000 0.547 190 M N 0.400 119.990 119.600 -0.017 0.000 2.659 190 M HA 0.216 4.696 4.480 0.000 0.000 0.243 190 M C 1.854 178.147 176.300 -0.012 0.000 1.111 190 M CA 0.740 56.032 55.300 -0.013 0.000 1.070 190 M CB 0.356 32.946 32.600 -0.017 0.000 1.525 190 M HN 0.346 nan 8.290 nan 0.000 0.517 191 G N 0.483 109.275 108.800 -0.013 0.000 2.176 191 G HA2 -0.212 3.748 3.960 0.000 0.000 0.253 191 G HA3 -0.212 3.748 3.960 0.000 0.000 0.253 191 G C 0.237 175.128 174.900 -0.015 0.000 0.979 191 G CA -0.003 45.092 45.100 -0.008 0.000 0.641 191 G HN 0.695 nan 8.290 nan 0.000 0.530 192 A N 0.035 122.839 122.820 -0.027 0.000 2.406 192 A HA 0.626 4.946 4.320 0.000 0.000 0.243 192 A C 0.808 178.373 177.584 -0.031 0.000 1.082 192 A CA 1.196 53.213 52.037 -0.033 0.000 0.786 192 A CB 0.277 19.251 19.000 -0.044 0.000 1.029 192 A HN 0.830 nan 8.150 nan 0.000 0.495 193 T N 1.652 116.185 114.554 -0.035 0.000 2.749 193 T HA 0.456 4.806 4.350 0.000 0.000 0.295 193 T C -0.243 174.427 174.700 -0.049 0.000 0.936 193 T CA -0.126 61.955 62.100 -0.033 0.000 1.060 193 T CB 0.366 69.195 68.868 -0.065 0.000 0.904 193 T HN 0.414 nan 8.240 nan 0.000 0.500 194 V N 4.248 124.151 119.914 -0.018 0.000 2.459 194 V HA 0.500 4.620 4.120 0.000 0.000 0.295 194 V C 0.259 176.360 176.094 0.010 0.000 1.029 194 V CA -0.777 61.500 62.300 -0.038 0.000 0.874 194 V CB 1.935 33.704 31.823 -0.090 0.000 0.985 194 V HN 0.918 nan 8.190 nan 0.000 0.438 195 T N 4.145 118.687 114.554 -0.019 0.000 2.807 195 T HA 0.634 4.984 4.350 0.000 0.000 0.279 195 T C -0.482 174.220 174.700 0.004 0.000 0.993 195 T CA -0.430 61.680 62.100 0.017 0.000 0.970 195 T CB 1.718 70.572 68.868 -0.024 0.000 0.950 195 T HN 0.355 nan 8.240 nan 0.000 0.441 196 V N 4.528 124.457 119.914 0.026 0.000 2.495 196 V HA 0.557 4.677 4.120 0.000 0.000 0.298 196 V C -0.638 175.473 176.094 0.029 0.000 1.031 196 V CA -0.871 61.439 62.300 0.018 0.000 0.871 196 V CB 1.459 33.295 31.823 0.023 0.000 0.988 196 V HN 0.671 nan 8.190 nan 0.000 0.432 197 L N 4.250 125.480 121.223 0.011 0.000 2.334 197 L HA 0.771 5.111 4.340 0.000 0.000 0.273 197 L C -0.283 176.578 176.870 -0.015 0.000 1.013 197 L CA 0.054 54.891 54.840 -0.004 0.000 0.816 197 L CB 1.722 43.763 42.059 -0.030 0.000 1.278 197 L HN 0.612 nan 8.230 nan 0.000 0.431 198 D N 0.297 120.675 120.400 -0.036 0.000 2.609 198 D HA 0.330 4.970 4.640 0.000 0.000 0.239 198 D C 0.308 176.530 176.300 -0.130 0.000 1.229 198 D CA -0.426 53.547 54.000 -0.044 0.000 0.808 198 D CB 2.239 43.050 40.800 0.019 0.000 1.448 198 D HN 0.492 nan 8.370 nan 0.000 0.433 199 I N -0.836 119.661 120.570 -0.122 0.000 3.419 199 I HA 0.214 4.384 4.170 0.000 0.000 0.286 199 I C 0.618 176.804 176.117 0.116 0.000 1.268 199 I CA 0.047 61.273 61.300 -0.123 0.000 1.414 199 I CB -0.024 37.924 38.000 -0.087 0.000 1.074 199 I HN -0.037 nan 8.210 nan 0.000 0.457 200 N N 2.317 121.069 118.700 0.087 0.000 2.437 200 N HA 0.300 5.040 4.740 0.000 0.000 0.243 200 N C 0.689 176.275 175.510 0.126 0.000 1.041 200 N CA -0.124 52.990 53.050 0.106 0.000 0.940 200 N CB 0.907 39.433 38.487 0.065 0.000 1.133 200 N HN 0.266 nan 8.380 nan 0.000 0.506 201 I N 1.588 122.251 120.570 0.155 0.000 2.394 201 I HA -0.215 3.955 4.170 0.000 0.000 0.251 201 I C 1.221 177.389 176.117 0.085 0.000 1.136 201 I CA 0.621 62.003 61.300 0.136 0.000 1.425 201 I CB 0.035 38.096 38.000 0.101 0.000 1.079 201 I HN 0.423 nan 8.210 nan 0.000 0.425 202 D N 1.440 121.879 120.400 0.065 0.000 2.133 202 D HA -0.213 4.427 4.640 0.000 0.000 0.195 202 D C 2.137 178.465 176.300 0.047 0.000 0.997 202 D CA 1.442 55.470 54.000 0.047 0.000 0.840 202 D CB -0.191 40.631 40.800 0.037 0.000 0.947 202 D HN 0.335 nan 8.370 nan 0.000 0.452 203 K N 0.036 120.469 120.400 0.055 0.000 2.097 203 K HA -0.014 4.306 4.320 0.000 0.000 0.205 203 K C 2.327 178.971 176.600 0.073 0.000 1.050 203 K CA 0.454 56.774 56.287 0.055 0.000 0.938 203 K CB -0.042 32.490 32.500 0.054 0.000 0.718 203 K HN 0.139 nan 8.250 nan 0.000 0.442 204 L N 0.321 121.594 121.223 0.083 0.000 2.056 204 L HA -0.143 4.197 4.340 0.000 0.000 0.207 204 L C 2.487 179.408 176.870 0.084 0.000 1.078 204 L CA 1.108 56.004 54.840 0.092 0.000 0.749 204 L CB -0.413 41.709 42.059 0.104 0.000 0.901 204 L HN 0.138 nan 8.230 nan 0.000 0.433 205 R N -0.006 120.535 120.500 0.069 0.000 2.091 205 R HA -0.205 4.135 4.340 0.000 0.000 0.238 205 R C 2.362 178.696 176.300 0.056 0.000 1.136 205 R CA 1.658 57.791 56.100 0.055 0.000 0.959 205 R CB -0.308 30.016 30.300 0.040 0.000 0.856 205 R HN 0.502 nan 8.270 nan 0.000 0.437 206 Q N 0.340 120.171 119.800 0.053 0.000 2.050 206 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 206 Q C 2.287 178.342 176.000 0.092 0.000 0.980 206 Q CA 1.264 57.092 55.803 0.042 0.000 0.840 206 Q CB -0.114 28.631 28.738 0.012 0.000 0.898 206 Q HN 0.342 nan 8.270 nan 0.000 0.424 207 L N 0.525 121.836 121.223 0.146 0.000 2.083 207 L HA -0.235 4.105 4.340 0.000 0.000 0.209 207 L C 2.065 179.098 176.870 0.272 0.000 1.083 207 L CA 1.338 56.342 54.840 0.273 0.000 0.752 207 L CB -0.267 41.929 42.059 0.230 0.000 0.899 207 L HN 0.308 nan 8.230 nan 0.000 0.433 208 D N -0.444 120.049 120.400 0.154 0.000 2.144 208 D HA -0.178 4.462 4.640 0.000 0.000 0.199 208 D C 2.068 178.430 176.300 0.104 0.000 0.984 208 D CA 1.318 55.387 54.000 0.115 0.000 0.834 208 D CB 0.212 41.053 40.800 0.067 0.000 0.955 208 D HN 0.297 nan 8.370 nan 0.000 0.465 209 A N 0.218 123.086 122.820 0.079 0.000 1.874 209 A HA -0.094 4.226 4.320 0.000 0.000 0.214 209 A C 2.150 179.740 177.584 0.011 0.000 1.189 209 A CA 1.563 53.622 52.037 0.036 0.000 0.615 209 A CB -0.801 18.208 19.000 0.016 0.000 0.830 209 A HN 0.379 nan 8.150 nan 0.000 0.443 210 E N -1.236 118.968 120.200 0.008 0.000 2.110 210 E HA -0.172 4.178 4.350 0.000 0.000 0.193 210 E C 0.815 177.190 176.600 -0.376 0.000 0.988 210 E CA 1.379 57.674 56.400 -0.176 0.000 0.804 210 E CB -0.188 29.401 29.700 -0.184 0.000 0.745 210 E HN 0.606 nan 8.360 nan 0.000 0.458 211 F N -0.885 119.096 119.950 0.051 0.000 2.653 211 F HA 0.258 4.785 4.527 -0.000 0.000 0.304 211 F C 0.484 176.289 175.800 0.007 0.000 1.092 211 F CA -0.361 57.658 58.000 0.033 0.000 1.279 211 F CB 0.291 39.312 39.000 0.035 0.000 1.044 211 F HN -0.025 nan 8.300 nan 0.000 0.564 212 C N 2.068 121.433 119.300 0.109 0.000 4.028 212 C HA -0.078 4.382 4.460 0.000 0.000 0.300 212 C C 1.812 176.833 174.990 0.051 0.000 1.399 212 C CA 0.509 59.563 59.018 0.059 0.000 2.051 212 C CB -1.879 25.881 27.740 0.033 0.000 1.318 212 C HN 1.107 nan 8.230 nan 0.000 0.696 213 G N -0.028 108.804 108.800 0.054 0.000 2.212 213 G HA2 -0.428 3.532 3.960 0.000 0.000 0.266 213 G HA3 -0.428 3.532 3.960 0.000 0.000 0.266 213 G C 0.913 175.753 174.900 -0.099 0.000 0.978 213 G CA 1.101 46.180 45.100 -0.036 0.000 0.632 213 G HN 0.887 nan 8.290 nan 0.000 0.537 214 R N 0.134 120.643 120.500 0.015 0.000 2.120 214 R HA 0.166 4.506 4.340 0.000 0.000 0.234 214 R C 1.110 177.386 176.300 -0.041 0.000 1.123 214 R CA 0.993 57.096 56.100 0.004 0.000 0.975 214 R CB -0.163 30.195 30.300 0.097 0.000 0.866 214 R HN 0.484 nan 8.270 nan 0.000 0.446 215 I N 1.946 122.481 120.570 -0.060 0.000 2.325 215 I HA 0.102 4.272 4.170 0.000 0.000 0.291 215 I C -0.403 175.685 176.117 -0.049 0.000 1.019 215 I CA -0.685 60.559 61.300 -0.094 0.000 1.302 215 I CB 1.119 38.939 38.000 -0.301 0.000 1.401 215 I HN 0.183 nan 8.210 nan 0.000 0.485 216 H N 3.470 122.524 119.070 -0.026 0.000 2.732 216 H HA 0.241 4.797 4.556 -0.000 0.000 0.351 216 H C 0.263 175.598 175.328 0.010 0.000 1.090 216 H CA 0.033 56.082 56.048 0.002 0.000 1.431 216 H CB 0.638 30.398 29.762 -0.002 0.000 1.447 216 H HN 0.550 nan 8.280 nan 0.000 0.582 217 T N 1.708 116.335 114.554 0.122 0.000 2.841 217 T HA 0.674 5.024 4.350 0.000 0.000 0.283 217 T C -0.294 174.475 174.700 0.115 0.000 1.000 217 T CA -1.309 60.852 62.100 0.102 0.000 0.977 217 T CB 1.589 70.510 68.868 0.087 0.000 0.979 217 T HN 0.380 nan 8.240 nan 0.000 0.446 218 R N 2.059 122.622 120.500 0.105 0.000 2.532 218 R HA 0.271 4.611 4.340 0.000 0.000 0.297 218 R C -1.107 175.273 176.300 0.132 0.000 0.984 218 R CA -0.824 55.347 56.100 0.120 0.000 0.884 218 R CB 1.590 31.943 30.300 0.088 0.000 1.182 218 R HN 0.904 nan 8.270 nan 0.000 0.442 219 Y N 1.360 121.692 120.300 0.054 0.000 2.712 219 Y HA -0.118 4.432 4.550 0.000 0.000 0.333 219 Y C 0.904 176.835 175.900 0.051 0.000 1.225 219 Y CA 0.995 59.124 58.100 0.049 0.000 1.499 219 Y CB 0.772 39.260 38.460 0.046 0.000 1.288 219 Y HN 0.544 nan 8.280 nan 0.000 0.575 220 S N 5.122 120.415 115.700 -0.679 0.000 4.183 220 S HA 0.111 4.581 4.470 0.000 0.000 0.195 220 S C -0.308 174.038 174.600 -0.423 0.000 1.421 220 S CA -0.253 57.694 58.200 -0.421 0.000 0.920 220 S CB -1.360 61.651 63.200 -0.315 0.000 1.525 220 S HN 0.700 nan 8.310 nan 0.000 0.447 221 S N 1.773 117.373 115.700 -0.168 0.000 2.632 221 S HA 0.603 5.073 4.470 0.000 0.000 0.267 221 S C 1.598 176.224 174.600 0.044 0.000 1.276 221 S CA -0.309 57.916 58.200 0.042 0.000 0.998 221 S CB 1.223 64.563 63.200 0.233 0.000 0.953 221 S HN 0.539 nan 8.310 nan 0.000 0.547 222 A N 1.055 123.916 122.820 0.068 0.000 1.917 222 A HA -0.093 4.227 4.320 0.000 0.000 0.219 222 A C 1.925 179.554 177.584 0.075 0.000 1.182 222 A CA 1.877 53.947 52.037 0.055 0.000 0.633 222 A CB -1.514 17.523 19.000 0.061 0.000 0.819 222 A HN 1.046 nan 8.150 nan 0.000 0.448 223 Y N 0.669 120.974 120.300 0.008 0.000 2.114 223 Y HA -0.204 4.346 4.550 0.000 0.000 0.284 223 Y C 2.441 178.344 175.900 0.004 0.000 1.143 223 Y CA 2.249 60.353 58.100 0.007 0.000 1.135 223 Y CB -0.105 38.368 38.460 0.021 0.000 0.980 223 Y HN 0.331 nan 8.280 nan 0.000 0.499 224 E N 0.020 120.277 120.200 0.094 0.000 2.077 224 E HA -0.200 4.150 4.350 0.000 0.000 0.193 224 E C 2.197 178.749 176.600 -0.080 0.000 0.989 224 E CA 1.228 57.628 56.400 -0.000 0.000 0.800 224 E CB -0.703 29.058 29.700 0.102 0.000 0.746 224 E HN 0.472 nan 8.360 nan 0.000 0.452 225 L N 1.812 123.001 121.223 -0.057 0.000 1.994 225 L HA -0.170 4.170 4.340 0.000 0.000 0.208 225 L C 2.030 178.844 176.870 -0.094 0.000 1.071 225 L CA 1.857 56.658 54.840 -0.065 0.000 0.745 225 L CB -0.430 41.602 42.059 -0.047 0.000 0.892 225 L HN 0.037 nan 8.230 nan 0.000 0.431 226 E N -0.653 119.480 120.200 -0.112 0.000 2.058 226 E HA -0.189 4.161 4.350 0.000 0.000 0.194 226 E C 2.063 178.558 176.600 -0.175 0.000 0.997 226 E CA 1.063 57.382 56.400 -0.135 0.000 0.801 226 E CB -0.602 29.018 29.700 -0.134 0.000 0.746 226 E HN 0.689 nan 8.360 nan 0.000 0.450 227 G N 1.386 110.030 108.800 -0.261 0.000 2.446 227 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 227 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 227 G C 1.727 176.527 174.900 -0.168 0.000 1.168 227 G CA 1.050 45.987 45.100 -0.271 0.000 0.771 227 G HN 0.357 nan 8.290 nan 0.000 0.551 228 A N -0.006 122.730 122.820 -0.140 0.000 1.898 228 A HA 0.098 4.418 4.320 0.000 0.000 0.216 228 A C 2.611 180.136 177.584 -0.098 0.000 1.181 228 A CA 1.803 53.778 52.037 -0.103 0.000 0.620 228 A CB -0.672 18.281 19.000 -0.078 0.000 0.819 228 A HN 0.261 nan 8.150 nan 0.000 0.442 229 V N 0.290 120.144 119.914 -0.101 0.000 2.343 229 V HA -0.273 3.847 4.120 0.000 0.000 0.247 229 V C 2.426 178.464 176.094 -0.094 0.000 1.051 229 V CA 2.335 64.572 62.300 -0.105 0.000 1.036 229 V CB -0.638 31.117 31.823 -0.113 0.000 0.654 229 V HN 0.540 nan 8.190 nan 0.000 0.451 230 K N -0.299 120.049 120.400 -0.087 0.000 2.147 230 K HA -0.107 4.213 4.320 0.000 0.000 0.205 230 K C 2.211 178.776 176.600 -0.059 0.000 1.049 230 K CA 1.109 57.360 56.287 -0.061 0.000 0.936 230 K CB -0.165 32.302 32.500 -0.055 0.000 0.722 230 K HN 0.422 nan 8.250 nan 0.000 0.446 231 R N 0.288 120.745 120.500 -0.073 0.000 2.276 231 R HA 0.135 4.475 4.340 0.000 0.000 0.196 231 R C 0.488 176.747 176.300 -0.068 0.000 0.961 231 R CA -0.076 55.984 56.100 -0.068 0.000 1.024 231 R CB 0.295 30.549 30.300 -0.076 0.000 0.940 231 R HN 0.017 nan 8.270 nan 0.000 0.480 232 A N 1.276 124.050 122.820 -0.075 0.000 2.388 232 A HA 0.071 4.391 4.320 0.000 0.000 0.257 232 A C 0.241 177.784 177.584 -0.069 0.000 1.095 232 A CA -0.402 51.588 52.037 -0.077 0.000 0.791 232 A CB 0.463 19.409 19.000 -0.090 0.000 1.029 232 A HN 0.075 nan 8.150 nan 0.000 0.489 233 D N 0.099 120.461 120.400 -0.063 0.000 2.213 233 D HA 0.061 4.701 4.640 0.000 0.000 0.205 233 D C -0.082 176.182 176.300 -0.060 0.000 0.961 233 D CA 1.131 55.099 54.000 -0.054 0.000 0.853 233 D CB 0.211 40.984 40.800 -0.045 0.000 0.967 233 D HN 0.343 nan 8.370 nan 0.000 0.496 234 L N 0.702 121.882 121.223 -0.070 0.000 2.470 234 L HA 0.343 4.683 4.340 0.000 0.000 0.268 234 L C -1.501 175.315 176.870 -0.090 0.000 0.964 234 L CA -0.694 54.100 54.840 -0.077 0.000 0.839 234 L CB 2.358 44.381 42.059 -0.060 0.000 1.276 234 L HN -0.359 nan 8.230 nan 0.000 0.403 235 V N 6.143 125.987 119.914 -0.117 0.000 2.495 235 V HA 0.567 4.687 4.120 0.000 0.000 0.298 235 V C -0.184 175.906 176.094 -0.007 0.000 1.031 235 V CA -0.397 61.842 62.300 -0.102 0.000 0.871 235 V CB 1.833 33.514 31.823 -0.236 0.000 0.988 235 V HN 0.634 nan 8.190 nan 0.000 0.432 236 I N 3.550 124.149 120.570 0.049 0.000 2.410 236 I HA 0.510 4.680 4.170 0.000 0.000 0.286 236 I C 0.690 176.872 176.117 0.108 0.000 1.009 236 I CA -0.337 61.003 61.300 0.067 0.000 1.111 236 I CB 1.821 39.813 38.000 -0.013 0.000 1.262 236 I HN 0.743 nan 8.210 nan 0.000 0.443 237 G N 4.430 113.286 108.800 0.094 0.000 2.327 237 G HA2 0.555 4.515 3.960 0.000 0.000 0.302 237 G HA3 0.555 4.515 3.960 0.000 0.000 0.302 237 G C 0.132 174.936 174.900 -0.159 0.000 1.113 237 G CA -0.210 44.825 45.100 -0.108 0.000 0.921 237 G HN 0.777 nan 8.290 nan 0.000 0.425 238 A N 2.716 125.488 122.820 -0.081 0.000 2.676 238 A HA 0.513 4.833 4.320 0.000 0.000 0.258 238 A C 0.389 177.949 177.584 -0.040 0.000 0.898 238 A CA -0.028 51.971 52.037 -0.062 0.000 1.087 238 A CB -0.063 18.921 19.000 -0.027 0.000 1.214 238 A HN 1.438 nan 8.150 nan 0.000 0.474 239 V N -1.913 117.968 119.914 -0.054 0.000 2.863 239 V HA 0.912 5.032 4.120 0.000 0.000 0.307 239 V C -0.437 175.640 176.094 -0.030 0.000 1.061 239 V CA -0.846 61.436 62.300 -0.031 0.000 1.024 239 V CB 1.439 33.245 31.823 -0.028 0.000 1.049 239 V HN 0.652 nan 8.190 nan 0.000 0.471 240 L N 2.999 124.215 121.223 -0.010 0.000 2.549 240 L HA 0.733 5.073 4.340 0.000 0.000 0.259 240 L C -1.086 175.788 176.870 0.007 0.000 0.934 240 L CA -0.187 54.653 54.840 -0.000 0.000 0.865 240 L CB 2.195 44.261 42.059 0.013 0.000 1.352 240 L HN 0.636 nan 8.230 nan 0.000 0.410 241 V N 5.465 125.384 119.914 0.008 0.000 2.378 241 V HA 0.505 4.625 4.120 0.000 0.000 0.288 241 V C -2.140 173.965 176.094 0.018 0.000 1.016 241 V CA -1.634 60.673 62.300 0.011 0.000 0.840 241 V CB 1.442 33.268 31.823 0.005 0.000 0.994 241 V HN 0.699 nan 8.190 nan 0.000 0.431 242 P HA 0.139 nan 4.420 nan 0.000 0.261 242 P C 1.096 178.413 177.300 0.028 0.000 1.183 242 P CA 1.426 64.546 63.100 0.033 0.000 0.761 242 P CB 0.487 32.206 31.700 0.033 0.000 0.785 243 G N 1.816 110.641 108.800 0.042 0.000 2.189 243 G HA2 -0.195 3.765 3.960 0.000 0.000 0.267 243 G HA3 -0.195 3.765 3.960 0.000 0.000 0.267 243 G C 0.405 175.322 174.900 0.027 0.000 0.975 243 G CA 0.182 45.304 45.100 0.037 0.000 0.644 243 G HN 0.883 nan 8.290 nan 0.000 0.537 244 A N -0.407 122.427 122.820 0.023 0.000 2.294 244 A HA 0.773 5.093 4.320 0.000 0.000 0.330 244 A C 0.446 178.041 177.584 0.017 0.000 1.133 244 A CA 0.256 52.300 52.037 0.011 0.000 0.836 244 A CB 0.770 19.771 19.000 0.001 0.000 1.190 244 A HN 0.637 nan 8.150 nan 0.000 0.492 245 K N 1.191 121.597 120.400 0.011 0.000 2.448 245 K HA 0.366 4.686 4.320 0.000 0.000 0.278 245 K C 0.377 176.976 176.600 -0.001 0.000 1.009 245 K CA 0.160 56.451 56.287 0.007 0.000 0.995 245 K CB 0.359 32.863 32.500 0.006 0.000 0.917 245 K HN 0.834 nan 8.250 nan 0.000 0.481 246 A N 6.175 128.988 122.820 -0.012 0.000 2.540 246 A HA 0.191 4.511 4.320 0.000 0.000 0.239 246 A C -2.070 175.507 177.584 -0.012 0.000 1.061 246 A CA -1.059 50.964 52.037 -0.023 0.000 0.758 246 A CB -0.388 18.579 19.000 -0.055 0.000 0.991 246 A HN 0.654 nan 8.150 nan 0.000 0.502 247 P HA 0.160 nan 4.420 nan 0.000 0.271 247 P C -0.922 176.387 177.300 0.016 0.000 1.218 247 P CA -0.218 62.886 63.100 0.005 0.000 0.780 247 P CB 0.578 32.281 31.700 0.005 0.000 0.901 248 K N 3.264 123.685 120.400 0.035 0.000 2.250 248 K HA 0.248 4.568 4.320 0.000 0.000 0.280 248 K C 0.867 177.514 176.600 0.077 0.000 1.098 248 K CA -0.297 56.030 56.287 0.067 0.000 0.916 248 K CB 0.529 33.074 32.500 0.075 0.000 1.209 248 K HN 0.497 nan 8.250 nan 0.000 0.461 249 L N 1.134 122.420 121.223 0.104 0.000 2.515 249 L HA 0.136 4.476 4.340 0.000 0.000 0.223 249 L C 0.343 177.279 176.870 0.110 0.000 1.079 249 L CA 0.156 55.050 54.840 0.091 0.000 0.857 249 L CB 0.572 42.677 42.059 0.077 0.000 1.050 249 L HN 0.088 nan 8.230 nan 0.000 0.476 250 V N 0.670 120.695 119.914 0.185 0.000 2.350 250 V HA 0.235 4.356 4.120 0.000 0.000 0.285 250 V C 0.249 176.428 176.094 0.141 0.000 1.014 250 V CA -0.713 61.662 62.300 0.124 0.000 0.831 250 V CB 1.379 33.230 31.823 0.046 0.000 1.000 250 V HN 0.261 nan 8.190 nan 0.000 0.433 251 S N 3.572 119.324 115.700 0.086 0.000 2.603 251 S HA 0.251 4.721 4.470 0.000 0.000 0.268 251 S C 0.965 175.636 174.600 0.119 0.000 1.317 251 S CA -0.560 57.698 58.200 0.096 0.000 1.012 251 S CB 0.889 64.121 63.200 0.053 0.000 0.926 251 S HN 0.599 nan 8.310 nan 0.000 0.539 252 N N 1.540 120.327 118.700 0.145 0.000 2.223 252 N HA -0.110 4.630 4.740 0.000 0.000 0.185 252 N C 1.872 177.498 175.510 0.192 0.000 1.016 252 N CA 1.363 54.535 53.050 0.203 0.000 0.863 252 N CB -0.793 37.806 38.487 0.187 0.000 0.983 252 N HN 0.742 nan 8.380 nan 0.000 0.429 253 S N 0.593 116.356 115.700 0.105 0.000 2.368 253 S HA -0.072 4.399 4.470 0.000 0.000 0.225 253 S C 1.849 176.455 174.600 0.011 0.000 1.030 253 S CA 0.592 58.820 58.200 0.046 0.000 0.999 253 S CB -0.275 62.934 63.200 0.015 0.000 0.844 253 S HN 0.224 nan 8.310 nan 0.000 0.459 254 L N 1.956 123.167 121.223 -0.019 0.000 2.017 254 L HA 0.035 4.376 4.340 0.000 0.000 0.208 254 L C 2.344 179.222 176.870 0.014 0.000 1.073 254 L CA 1.731 56.537 54.840 -0.056 0.000 0.745 254 L CB -1.010 41.014 42.059 -0.057 0.000 0.894 254 L HN 0.243 nan 8.230 nan 0.000 0.432 255 V N 0.405 120.351 119.914 0.053 0.000 2.392 255 V HA -0.321 3.799 4.120 0.000 0.000 0.249 255 V C 2.815 178.922 176.094 0.021 0.000 1.059 255 V CA 1.588 63.944 62.300 0.093 0.000 1.051 255 V CB -1.536 30.435 31.823 0.247 0.000 0.658 255 V HN 0.632 nan 8.190 nan 0.000 0.455 256 A N -1.437 121.274 122.820 -0.181 0.000 2.070 256 A HA -0.216 4.104 4.320 0.000 0.000 0.220 256 A C 1.927 179.396 177.584 -0.191 0.000 1.159 256 A CA 1.442 53.195 52.037 -0.473 0.000 0.656 256 A CB -0.693 17.858 19.000 -0.747 0.000 0.800 256 A HN 0.740 nan 8.150 nan 0.000 0.453 257 H N -1.714 117.264 119.070 -0.153 0.000 2.539 257 H HA 0.257 4.813 4.556 0.000 0.000 0.269 257 H C 0.277 175.558 175.328 -0.079 0.000 0.980 257 H CA -0.206 55.781 56.048 -0.102 0.000 1.152 257 H CB 0.028 29.738 29.762 -0.087 0.000 1.407 257 H HN 0.455 nan 8.280 nan 0.000 0.564 258 M N 1.121 120.734 119.600 0.022 0.000 2.202 258 M HA 0.124 4.604 4.480 0.000 0.000 0.316 258 M C 0.379 176.667 176.300 -0.020 0.000 1.138 258 M CA -0.042 55.254 55.300 -0.007 0.000 1.151 258 M CB 1.006 33.597 32.600 -0.014 0.000 1.422 258 M HN -0.056 nan 8.290 nan 0.000 0.471 259 K N 1.449 121.834 120.400 -0.026 0.000 2.382 259 K HA 0.174 4.494 4.320 0.000 0.000 0.275 259 K C -2.406 174.185 176.600 -0.016 0.000 1.009 259 K CA -1.247 55.025 56.287 -0.025 0.000 0.970 259 K CB -0.411 32.072 32.500 -0.028 0.000 0.934 259 K HN 0.230 nan 8.250 nan 0.000 0.479 260 P HA -0.029 nan 4.420 nan 0.000 0.264 260 P C 0.510 177.810 177.300 0.000 0.000 1.193 260 P CA 0.700 63.798 63.100 -0.003 0.000 0.763 260 P CB 0.671 32.367 31.700 -0.007 0.000 0.810 261 G N 1.914 110.721 108.800 0.011 0.000 2.159 261 G HA2 -0.174 3.786 3.960 0.000 0.000 0.256 261 G HA3 -0.174 3.786 3.960 0.000 0.000 0.256 261 G C 0.492 175.396 174.900 0.007 0.000 0.977 261 G CA -0.044 45.063 45.100 0.013 0.000 0.652 261 G HN 0.840 nan 8.290 nan 0.000 0.531 262 A N -0.754 122.065 122.820 -0.002 0.000 2.448 262 A HA 0.619 4.940 4.320 0.000 0.000 0.239 262 A C 0.523 178.097 177.584 -0.017 0.000 1.080 262 A CA 0.829 52.853 52.037 -0.020 0.000 0.779 262 A CB 0.800 19.776 19.000 -0.040 0.000 1.026 262 A HN 1.242 nan 8.150 nan 0.000 0.499 263 V N 1.839 121.727 119.914 -0.043 0.000 2.555 263 V HA 0.470 4.590 4.120 0.000 0.000 0.302 263 V C -0.804 175.206 176.094 -0.140 0.000 1.038 263 V CA -0.341 61.928 62.300 -0.052 0.000 0.887 263 V CB 1.356 33.173 31.823 -0.010 0.000 0.991 263 V HN 0.670 nan 8.190 nan 0.000 0.434 264 L N 5.202 126.287 121.223 -0.229 0.000 2.343 264 L HA 0.585 4.926 4.340 0.000 0.000 0.278 264 L C -0.382 176.404 176.870 -0.139 0.000 0.996 264 L CA -0.249 54.366 54.840 -0.374 0.000 0.831 264 L CB 1.931 43.365 42.059 -1.041 0.000 1.232 264 L HN 0.381 nan 8.230 nan 0.000 0.413 265 V N 1.926 121.855 119.914 0.026 0.000 2.328 265 V HA 0.280 4.401 4.120 0.000 0.000 0.278 265 V C -0.372 175.762 176.094 0.066 0.000 1.021 265 V CA -0.474 61.855 62.300 0.048 0.000 0.838 265 V CB 1.450 33.218 31.823 -0.090 0.000 0.999 265 V HN 0.607 nan 8.190 nan 0.000 0.447 266 D N 4.655 125.028 120.400 -0.045 0.000 2.479 266 D HA 0.326 4.966 4.640 0.000 0.000 0.218 266 D C 1.087 177.242 176.300 -0.242 0.000 1.131 266 D CA -0.152 53.589 54.000 -0.432 0.000 0.916 266 D CB 0.851 41.290 40.800 -0.601 0.000 1.022 266 D HN 0.475 nan 8.370 nan 0.000 0.515 267 I N 1.712 122.161 120.570 -0.202 0.000 2.394 267 I HA -0.199 3.971 4.170 0.000 0.000 0.251 267 I C 2.144 178.163 176.117 -0.163 0.000 1.136 267 I CA 0.620 61.840 61.300 -0.133 0.000 1.425 267 I CB -0.077 37.866 38.000 -0.096 0.000 1.079 267 I HN 0.330 nan 8.210 nan 0.000 0.425 268 A N 0.676 123.367 122.820 -0.214 0.000 2.239 268 A HA -0.104 4.216 4.320 0.000 0.000 0.209 268 A C 2.123 179.597 177.584 -0.183 0.000 1.171 268 A CA 0.528 52.453 52.037 -0.187 0.000 0.768 268 A CB -0.688 18.193 19.000 -0.198 0.000 0.790 268 A HN 0.376 nan 8.150 nan 0.000 0.478 269 I N 1.580 122.036 120.570 -0.189 0.000 2.315 269 I HA -0.291 3.879 4.170 0.000 0.000 0.251 269 I C 1.981 178.001 176.117 -0.161 0.000 1.125 269 I CA 2.233 63.447 61.300 -0.143 0.000 1.392 269 I CB -0.299 37.640 38.000 -0.101 0.000 1.065 269 I HN 0.583 nan 8.210 nan 0.000 0.424 270 D N -0.528 119.730 120.400 -0.236 0.000 2.221 270 D HA -0.235 4.405 4.640 0.000 0.000 0.204 270 D C 1.399 177.524 176.300 -0.291 0.000 0.982 270 D CA 1.177 54.929 54.000 -0.413 0.000 0.857 270 D CB -0.634 39.741 40.800 -0.708 0.000 0.934 270 D HN 0.445 nan 8.370 nan 0.000 0.475 271 Q N -0.556 119.159 119.800 -0.140 0.000 2.204 271 Q HA 0.345 4.686 4.340 0.000 0.000 0.209 271 Q C 1.070 177.049 176.000 -0.035 0.000 0.861 271 Q CA 0.466 56.247 55.803 -0.036 0.000 0.971 271 Q CB 1.092 29.831 28.738 0.001 0.000 1.095 271 Q HN 0.568 nan 8.270 nan 0.000 0.486 272 G N -0.165 108.602 108.800 -0.055 0.000 2.253 272 G HA2 -0.137 3.824 3.960 0.000 0.000 0.209 272 G HA3 -0.137 3.824 3.960 0.000 0.000 0.209 272 G C 0.416 175.293 174.900 -0.039 0.000 0.997 272 G CA -0.039 45.042 45.100 -0.033 0.000 0.640 272 G HN 0.826 nan 8.290 nan 0.000 0.496 273 G N -1.763 106.987 108.800 -0.083 0.000 2.907 273 G HA2 0.256 4.216 3.960 0.000 0.000 0.686 273 G HA3 0.256 4.216 3.960 0.000 0.000 0.686 273 G C 0.974 175.791 174.900 -0.138 0.000 1.115 273 G CA 0.664 45.685 45.100 -0.132 0.000 0.760 273 G HN 2.040 nan 8.290 nan 0.000 0.620 274 C N 0.887 120.011 119.300 -0.293 0.000 2.791 274 C HA 0.686 5.146 4.460 0.000 0.000 0.270 274 C C 0.971 175.962 174.990 0.000 0.000 1.257 274 C CA -0.956 57.957 59.018 -0.175 0.000 1.699 274 C CB -1.806 25.828 27.740 -0.177 0.000 1.904 274 C HN 0.533 nan 8.230 nan 0.000 0.603 275 F N 1.400 121.383 119.950 0.055 0.000 2.421 275 F HA 0.363 4.890 4.527 0.000 0.000 0.337 275 F C 1.661 177.570 175.800 0.182 0.000 1.105 275 F CA -0.769 57.306 58.000 0.126 0.000 1.049 275 F CB 0.892 39.990 39.000 0.164 0.000 1.139 275 F HN 0.099 nan 8.300 nan 0.000 0.479 276 E N 2.491 122.904 120.200 0.354 0.000 2.097 276 E HA -0.171 4.179 4.350 0.000 0.000 0.196 276 E C 2.118 178.860 176.600 0.236 0.000 1.000 276 E CA 1.396 57.933 56.400 0.228 0.000 0.804 276 E CB -0.124 29.680 29.700 0.173 0.000 0.740 276 E HN 0.938 nan 8.360 nan 0.000 0.454 277 G N -0.075 108.919 108.800 0.324 0.000 2.920 277 G HA2 -0.026 3.934 3.960 0.000 0.000 0.208 277 G HA3 -0.026 3.934 3.960 0.000 0.000 0.208 277 G C 0.270 175.361 174.900 0.318 0.000 1.159 277 G CA -0.102 45.092 45.100 0.157 0.000 0.784 277 G HN 0.050 nan 8.290 nan 0.000 0.535 278 S N 0.410 116.425 115.700 0.525 0.000 2.564 278 S HA 0.519 4.989 4.470 0.000 0.000 0.278 278 S C 0.296 175.067 174.600 0.285 0.000 1.333 278 S CA -0.320 58.209 58.200 0.549 0.000 1.048 278 S CB 0.766 64.189 63.200 0.371 0.000 0.900 278 S HN 0.697 nan 8.310 nan 0.000 0.505 279 R N 1.552 122.223 120.500 0.284 0.000 2.668 279 R HA 0.522 4.862 4.340 0.000 0.000 0.272 279 R C -3.477 172.861 176.300 0.064 0.000 1.019 279 R CA -2.193 53.930 56.100 0.040 0.000 0.894 279 R CB 0.777 30.968 30.300 -0.181 0.000 1.228 279 R HN 0.269 nan 8.270 nan 0.000 0.460 280 P HA 0.031 nan 4.420 nan 0.000 0.271 280 P C -0.446 176.841 177.300 -0.021 0.000 1.216 280 P CA 0.110 63.203 63.100 -0.011 0.000 0.771 280 P CB 1.236 32.912 31.700 -0.041 0.000 0.864 281 T N -0.615 113.924 114.554 -0.025 0.000 2.905 281 T HA 0.746 5.096 4.350 0.000 0.000 0.283 281 T C 0.126 174.759 174.700 -0.111 0.000 1.031 281 T CA -0.588 61.486 62.100 -0.044 0.000 1.002 281 T CB 1.284 70.131 68.868 -0.036 0.000 1.200 281 T HN 0.530 nan 8.240 nan 0.000 0.560 282 T N -2.184 112.318 114.554 -0.087 0.000 2.910 282 T HA 0.457 4.807 4.350 0.000 0.000 0.287 282 T C 0.335 174.959 174.700 -0.126 0.000 1.050 282 T CA -0.878 61.169 62.100 -0.088 0.000 1.011 282 T CB 0.832 69.711 68.868 0.018 0.000 1.195 282 T HN 0.553 nan 8.240 nan 0.000 0.540 283 Y N 0.344 120.622 120.300 -0.038 0.000 2.333 283 Y HA -0.104 4.446 4.550 0.000 0.000 0.290 283 Y C 2.265 178.135 175.900 -0.049 0.000 1.144 283 Y CA 1.239 59.328 58.100 -0.017 0.000 1.228 283 Y CB -0.097 38.390 38.460 0.046 0.000 0.985 283 Y HN 0.650 nan 8.280 nan 0.000 0.542 284 D N -1.258 119.173 120.400 0.051 0.000 2.117 284 D HA -0.133 4.507 4.640 0.000 0.000 0.197 284 D C 0.256 176.252 176.300 -0.507 0.000 0.987 284 D CA 1.546 55.427 54.000 -0.198 0.000 0.829 284 D CB -0.116 40.575 40.800 -0.182 0.000 0.961 284 D HN 0.396 nan 8.370 nan 0.000 0.460 285 H N -1.044 118.045 119.070 0.031 0.000 2.607 285 H HA 0.161 4.717 4.556 0.000 0.000 0.248 285 H C -1.814 173.487 175.328 -0.045 0.000 1.355 285 H CA -1.075 54.985 56.048 0.019 0.000 1.524 285 H CB 1.944 31.717 29.762 0.019 0.000 1.563 285 H HN 0.077 nan 8.280 nan 0.000 0.509 286 P HA -0.057 nan 4.420 nan 0.000 0.227 286 P C 0.691 177.783 177.300 -0.346 0.000 1.161 286 P CA 0.675 63.552 63.100 -0.372 0.000 0.788 286 P CB 0.616 31.978 31.700 -0.564 0.000 0.822 287 T N -1.706 112.801 114.554 -0.077 0.000 2.908 287 T HA 0.675 5.025 4.350 0.000 0.000 0.290 287 T C -0.604 174.198 174.700 0.170 0.000 1.034 287 T CA -0.799 61.283 62.100 -0.029 0.000 1.010 287 T CB 1.791 70.635 68.868 -0.040 0.000 1.068 287 T HN 0.062 nan 8.240 nan 0.000 0.481 288 F N -0.991 118.986 119.950 0.046 0.000 2.662 288 F HA 0.868 5.395 4.527 0.001 0.000 0.312 288 F C -0.646 175.167 175.800 0.021 0.000 1.113 288 F CA -1.910 56.101 58.000 0.018 0.000 0.951 288 F CB 0.867 39.850 39.000 -0.027 0.000 1.344 288 F HN 0.854 nan 8.300 nan 0.000 0.462 289 A N 1.494 124.398 122.820 0.141 0.000 2.362 289 A HA 0.598 4.919 4.320 0.000 0.000 0.276 289 A C -0.756 176.802 177.584 -0.042 0.000 1.153 289 A CA -0.224 51.826 52.037 0.023 0.000 0.813 289 A CB 0.621 19.643 19.000 0.037 0.000 1.081 289 A HN 1.754 nan 8.150 nan 0.000 0.507 290 V N 5.336 125.138 119.914 -0.186 0.000 2.483 290 V HA 0.568 4.688 4.120 0.000 0.000 0.297 290 V C 0.515 176.545 176.094 -0.107 0.000 1.027 290 V CA -0.264 61.856 62.300 -0.300 0.000 0.855 290 V CB 0.130 31.548 31.823 -0.675 0.000 0.995 290 V HN 1.151 nan 8.190 nan 0.000 0.424 291 H N 3.808 122.843 119.070 -0.057 0.000 1.452 291 H HA -0.207 4.349 4.556 0.000 0.000 0.090 291 H C 0.134 175.454 175.328 -0.015 0.000 0.985 291 H CA 2.000 58.032 56.048 -0.026 0.000 1.901 291 H CB -0.891 28.862 29.762 -0.016 0.000 2.257 291 H HN 0.849 nan 8.280 nan 0.000 0.961 292 D N 2.038 122.531 120.400 0.155 0.000 2.358 292 D HA 0.120 4.760 4.640 0.000 0.000 0.224 292 D C 0.929 177.267 176.300 0.063 0.000 1.123 292 D CA 0.809 54.853 54.000 0.074 0.000 0.833 292 D CB 0.139 40.965 40.800 0.043 0.000 0.946 292 D HN 0.458 nan 8.370 nan 0.000 0.505 293 T N -2.115 112.490 114.554 0.085 0.000 2.938 293 T HA 0.605 4.955 4.350 0.000 0.000 0.285 293 T C -0.505 174.248 174.700 0.088 0.000 1.028 293 T CA -0.891 61.263 62.100 0.090 0.000 1.005 293 T CB 2.127 71.079 68.868 0.140 0.000 1.157 293 T HN -0.149 nan 8.240 nan 0.000 0.550 294 L N 1.220 122.499 121.223 0.093 0.000 2.349 294 L HA 0.662 5.002 4.340 0.000 0.000 0.278 294 L C -1.550 175.368 176.870 0.080 0.000 0.996 294 L CA -0.893 53.979 54.840 0.054 0.000 0.825 294 L CB 0.964 43.054 42.059 0.053 0.000 1.243 294 L HN 0.664 nan 8.230 nan 0.000 0.412 295 F N 4.186 123.879 119.950 -0.429 0.000 2.399 295 F HA 0.392 4.919 4.527 0.000 0.000 0.334 295 F C -0.602 174.979 175.800 -0.364 0.000 1.097 295 F CA -0.446 57.270 58.000 -0.473 0.000 1.076 295 F CB 1.271 39.704 39.000 -0.944 0.000 1.162 295 F HN 0.362 nan 8.300 nan 0.000 0.495 296 Y N 2.526 122.717 120.300 -0.181 0.000 2.331 296 Y HA 0.466 5.016 4.550 0.001 0.000 0.334 296 Y C -0.830 175.024 175.900 -0.077 0.000 0.960 296 Y CA -0.745 57.261 58.100 -0.156 0.000 1.130 296 Y CB 1.211 39.542 38.460 -0.215 0.000 1.164 296 Y HN 0.576 nan 8.280 nan 0.000 0.458 297 C N 6.562 125.813 119.300 -0.081 0.000 3.359 297 C HA 0.356 4.816 4.460 0.000 0.000 0.194 297 C C -0.675 174.250 174.990 -0.108 0.000 1.659 297 C CA -0.937 58.087 59.018 0.010 0.000 1.338 297 C CB -1.089 26.763 27.740 0.186 0.000 2.109 297 C HN 0.595 nan 8.230 nan 0.000 0.518 298 V N 2.098 121.896 119.914 -0.192 0.000 2.406 298 V HA 0.377 4.497 4.120 0.000 0.000 0.272 298 V C 1.209 177.208 176.094 -0.158 0.000 1.043 298 V CA 0.541 62.678 62.300 -0.271 0.000 0.915 298 V CB 1.320 32.826 31.823 -0.527 0.000 0.988 298 V HN 0.730 nan 8.190 nan 0.000 0.466 299 A N 4.592 127.324 122.820 -0.147 0.000 2.238 299 A HA 0.075 4.395 4.320 0.000 0.000 0.208 299 A C 1.041 178.548 177.584 -0.128 0.000 1.177 299 A CA 0.527 52.471 52.037 -0.154 0.000 0.804 299 A CB -0.318 18.587 19.000 -0.159 0.000 0.823 299 A HN 0.878 nan 8.150 nan 0.000 0.482 300 N N -0.933 117.727 118.700 -0.067 0.000 2.622 300 N HA 0.181 4.921 4.740 0.000 0.000 0.304 300 N C 0.417 176.013 175.510 0.142 0.000 1.844 300 N CA -0.310 52.754 53.050 0.023 0.000 0.886 300 N CB -0.467 38.061 38.487 0.068 0.000 1.366 300 N HN 0.253 nan 8.380 nan 0.000 0.491 301 M N 0.132 119.786 119.600 0.089 0.000 2.082 301 M HA -0.066 4.414 4.480 0.000 0.000 0.258 301 M C -0.815 175.676 176.300 0.318 0.000 1.069 301 M CA 2.171 57.606 55.300 0.224 0.000 1.102 301 M CB -1.344 31.330 32.600 0.123 0.000 1.336 301 M HN 0.106 nan 8.290 nan 0.000 0.404 302 P HA -0.030 nan 4.420 nan 0.000 0.231 302 P C 0.775 178.176 177.300 0.169 0.000 1.158 302 P CA 1.232 64.422 63.100 0.151 0.000 0.763 302 P CB -0.243 31.517 31.700 0.101 0.000 0.805 303 A N 0.443 123.396 122.820 0.223 0.000 2.019 303 A HA -0.178 4.142 4.320 0.000 0.000 0.219 303 A C 2.251 179.942 177.584 0.178 0.000 1.164 303 A CA 2.059 54.223 52.037 0.211 0.000 0.644 303 A CB -1.426 17.707 19.000 0.221 0.000 0.805 303 A HN 0.360 nan 8.150 nan 0.000 0.449 304 S N -0.565 115.136 115.700 0.001 0.000 2.522 304 S HA 0.087 4.557 4.470 0.000 0.000 0.227 304 S C 0.720 175.267 174.600 -0.087 0.000 0.986 304 S CA 0.773 58.848 58.200 -0.208 0.000 0.929 304 S CB -0.526 62.353 63.200 -0.534 0.000 0.769 304 S HN 1.050 nan 8.310 nan 0.000 0.529 305 V N -1.884 118.035 119.914 0.008 0.000 2.666 305 V HA 0.479 4.599 4.120 0.000 0.000 0.306 305 V C -1.941 174.185 176.094 0.053 0.000 1.156 305 V CA -1.596 60.710 62.300 0.010 0.000 1.274 305 V CB 0.541 32.378 31.823 0.024 0.000 1.536 305 V HN 0.059 nan 8.190 nan 0.000 0.640 306 P HA -0.132 nan 4.420 nan 0.000 0.218 306 P C 1.366 178.738 177.300 0.120 0.000 1.149 306 P CA 1.389 64.551 63.100 0.104 0.000 0.817 306 P CB 0.409 32.187 31.700 0.130 0.000 0.785 307 K N -0.719 119.743 120.400 0.102 0.000 2.209 307 K HA -0.048 4.272 4.320 0.000 0.000 0.204 307 K C 2.026 178.753 176.600 0.211 0.000 1.048 307 K CA 1.570 57.956 56.287 0.165 0.000 0.940 307 K CB -0.390 32.150 32.500 0.067 0.000 0.729 307 K HN 0.189 nan 8.250 nan 0.000 0.451 308 T N -0.026 114.610 114.554 0.137 0.000 2.866 308 T HA -0.080 4.270 4.350 0.000 0.000 0.250 308 T C 2.098 176.898 174.700 0.165 0.000 1.033 308 T CA 1.393 63.572 62.100 0.132 0.000 1.145 308 T CB -0.039 68.875 68.868 0.076 0.000 0.866 308 T HN 0.303 nan 8.240 nan 0.000 0.434 309 S N 1.063 116.843 115.700 0.133 0.000 2.425 309 S HA -0.054 4.416 4.470 0.000 0.000 0.225 309 S C 2.134 176.791 174.600 0.094 0.000 1.024 309 S CA 0.946 59.215 58.200 0.116 0.000 0.951 309 S CB -0.951 62.314 63.200 0.109 0.000 0.796 309 S HN 0.333 nan 8.310 nan 0.000 0.498 310 T N 1.455 116.047 114.554 0.062 0.000 2.684 310 T HA -0.075 4.275 4.350 0.000 0.000 0.267 310 T C 1.338 175.938 174.700 -0.167 0.000 1.036 310 T CA 1.883 63.936 62.100 -0.080 0.000 1.148 310 T CB -0.539 68.214 68.868 -0.191 0.000 0.863 310 T HN 0.574 nan 8.240 nan 0.000 0.436 311 Y N 1.190 121.517 120.300 0.045 0.000 2.184 311 Y HA 0.115 4.666 4.550 0.000 0.000 0.290 311 Y C 2.726 178.645 175.900 0.031 0.000 1.129 311 Y CA 0.574 58.695 58.100 0.034 0.000 1.144 311 Y CB -0.836 37.639 38.460 0.025 0.000 0.995 311 Y HN 0.169 nan 8.280 nan 0.000 0.513 312 A N 0.011 122.937 122.820 0.177 0.000 1.917 312 A HA -0.229 4.091 4.320 0.000 0.000 0.219 312 A C 2.189 179.812 177.584 0.066 0.000 1.182 312 A CA 1.992 54.096 52.037 0.112 0.000 0.633 312 A CB -1.083 17.979 19.000 0.104 0.000 0.819 312 A HN 0.442 nan 8.150 nan 0.000 0.448 313 L N 0.215 121.463 121.223 0.042 0.000 2.044 313 L HA -0.094 4.246 4.340 0.000 0.000 0.205 313 L C 2.747 179.565 176.870 -0.086 0.000 1.075 313 L CA 2.999 57.827 54.840 -0.020 0.000 0.747 313 L CB -1.003 41.055 42.059 -0.001 0.000 0.903 313 L HN 0.550 nan 8.230 nan 0.000 0.435 314 T N -3.331 111.186 114.554 -0.061 0.000 2.951 314 T HA -0.096 4.254 4.350 0.000 0.000 0.268 314 T C 1.786 176.488 174.700 0.003 0.000 1.073 314 T CA 1.020 63.087 62.100 -0.056 0.000 1.134 314 T CB -0.697 68.136 68.868 -0.059 0.000 0.884 314 T HN 0.298 nan 8.240 nan 0.000 0.479 315 N N 2.532 121.258 118.700 0.044 0.000 2.094 315 N HA -0.037 4.703 4.740 0.000 0.000 0.191 315 N C 2.121 177.661 175.510 0.050 0.000 1.023 315 N CA 1.719 54.806 53.050 0.062 0.000 0.857 315 N CB -0.767 37.768 38.487 0.079 0.000 1.013 315 N HN 0.662 nan 8.380 nan 0.000 0.426 316 A N 0.137 122.975 122.820 0.029 0.000 1.874 316 A HA -0.062 4.258 4.320 0.000 0.000 0.214 316 A C 2.349 179.981 177.584 0.081 0.000 1.189 316 A CA 1.954 54.019 52.037 0.046 0.000 0.615 316 A CB -0.974 18.026 19.000 0.000 0.000 0.830 316 A HN 0.488 nan 8.150 nan 0.000 0.443 317 T N -3.504 111.023 114.554 -0.046 0.000 2.942 317 T HA -0.049 4.302 4.350 0.000 0.000 0.265 317 T C 1.857 176.663 174.700 0.176 0.000 1.062 317 T CA 1.269 63.343 62.100 -0.043 0.000 1.139 317 T CB -0.290 68.319 68.868 -0.431 0.000 0.883 317 T HN 0.095 nan 8.240 nan 0.000 0.468 318 M N 1.962 121.618 119.600 0.094 0.000 2.082 318 M HA 0.035 4.515 4.480 0.000 0.000 0.258 318 M C -0.702 175.652 176.300 0.090 0.000 1.069 318 M CA 0.992 56.347 55.300 0.092 0.000 1.102 318 M CB -2.205 30.429 32.600 0.056 0.000 1.336 318 M HN 0.219 nan 8.290 nan 0.000 0.404 319 P HA -0.157 nan 4.420 nan 0.000 0.218 319 P C 1.181 178.412 177.300 -0.116 0.000 1.148 319 P CA 1.435 64.487 63.100 -0.081 0.000 0.822 319 P CB -0.311 31.266 31.700 -0.205 0.000 0.784 320 Y N -1.423 118.935 120.300 0.096 0.000 2.286 320 Y HA -0.104 4.446 4.550 0.000 0.000 0.293 320 Y C 2.389 178.345 175.900 0.094 0.000 1.124 320 Y CA 0.581 58.751 58.100 0.117 0.000 1.178 320 Y CB -1.309 37.300 38.460 0.248 0.000 1.010 320 Y HN -0.267 nan 8.280 nan 0.000 0.536 321 V N 0.386 120.497 119.914 0.329 0.000 2.287 321 V HA -0.316 3.804 4.120 0.000 0.000 0.248 321 V C 2.227 178.342 176.094 0.035 0.000 1.053 321 V CA 1.801 64.225 62.300 0.205 0.000 1.027 321 V CB -0.810 31.131 31.823 0.197 0.000 0.646 321 V HN 0.397 nan 8.190 nan 0.000 0.447 322 L N -0.451 120.787 121.223 0.024 0.000 2.046 322 L HA -0.200 4.140 4.340 0.000 0.000 0.208 322 L C 2.562 179.406 176.870 -0.044 0.000 1.077 322 L CA 1.724 56.550 54.840 -0.023 0.000 0.747 322 L CB -0.667 41.393 42.059 0.001 0.000 0.896 322 L HN 0.372 nan 8.230 nan 0.000 0.432 323 E N 0.179 120.378 120.200 -0.003 0.000 2.077 323 E HA -0.204 4.147 4.350 0.000 0.000 0.193 323 E C 2.361 178.982 176.600 0.035 0.000 0.989 323 E CA 1.029 57.466 56.400 0.061 0.000 0.800 323 E CB -0.124 29.617 29.700 0.068 0.000 0.746 323 E HN 0.429 nan 8.360 nan 0.000 0.452 324 L N 0.424 121.631 121.223 -0.027 0.000 2.083 324 L HA -0.173 4.167 4.340 0.000 0.000 0.209 324 L C 2.514 179.325 176.870 -0.098 0.000 1.083 324 L CA 1.023 55.825 54.840 -0.063 0.000 0.752 324 L CB -0.354 41.614 42.059 -0.151 0.000 0.899 324 L HN 0.151 nan 8.230 nan 0.000 0.433 325 A N -0.360 122.345 122.820 -0.192 0.000 1.872 325 A HA -0.192 4.128 4.320 0.000 0.000 0.214 325 A C 1.922 179.370 177.584 -0.227 0.000 1.187 325 A CA 1.707 53.505 52.037 -0.398 0.000 0.614 325 A CB -0.467 18.042 19.000 -0.819 0.000 0.826 325 A HN 0.306 nan 8.150 nan 0.000 0.442 326 D N -0.933 119.361 120.400 -0.177 0.000 2.144 326 D HA -0.105 4.536 4.640 0.000 0.000 0.199 326 D C 1.345 177.404 176.300 -0.402 0.000 0.984 326 D CA 1.376 55.217 54.000 -0.264 0.000 0.834 326 D CB -0.181 40.229 40.800 -0.649 0.000 0.955 326 D HN 0.647 nan 8.370 nan 0.000 0.465 327 H N -1.574 117.505 119.070 0.016 0.000 3.241 327 H HA 0.408 4.964 4.556 0.000 0.000 0.260 327 H C 1.248 176.543 175.328 -0.055 0.000 1.084 327 H CA 0.648 56.682 56.048 -0.023 0.000 1.203 327 H CB 0.974 30.709 29.762 -0.044 0.000 1.524 327 H HN 0.106 nan 8.280 nan 0.000 0.521 328 G N 1.536 110.360 108.800 0.040 0.000 2.781 328 G HA2 -0.248 3.712 3.960 0.000 0.000 0.683 328 G HA3 -0.248 3.712 3.960 0.000 0.000 0.683 328 G C 0.935 175.830 174.900 -0.008 0.000 1.390 328 G CA -0.086 45.021 45.100 0.011 0.000 0.850 328 G HN 0.436 nan 8.290 nan 0.000 0.557 329 W N 1.118 122.373 121.300 -0.076 0.000 2.358 329 W HA -0.070 4.590 4.660 0.000 0.000 0.303 329 W C 1.987 178.448 176.519 -0.096 0.000 1.208 329 W CA 1.473 58.752 57.345 -0.109 0.000 1.274 329 W CB -0.648 28.730 29.460 -0.137 0.000 1.138 329 W HN 0.732 nan 8.180 nan 0.000 0.515 330 R N 1.216 121.009 120.500 -1.178 0.000 2.070 330 R HA -0.114 4.226 4.340 0.000 0.000 0.233 330 R C 2.782 178.795 176.300 -0.478 0.000 1.137 330 R CA 2.450 57.855 56.100 -1.158 0.000 0.945 330 R CB -0.695 28.842 30.300 -1.272 0.000 0.845 330 R HN 0.224 nan 8.270 nan 0.000 0.430 331 A N 0.361 122.981 122.820 -0.334 0.000 1.930 331 A HA -0.057 4.263 4.320 0.000 0.000 0.217 331 A C 2.261 179.763 177.584 -0.137 0.000 1.175 331 A CA 1.524 53.443 52.037 -0.196 0.000 0.627 331 A CB -0.595 18.323 19.000 -0.136 0.000 0.815 331 A HN 0.497 nan 8.150 nan 0.000 0.443 332 A N -0.841 121.939 122.820 -0.067 0.000 1.877 332 A HA -0.183 4.137 4.320 0.000 0.000 0.216 332 A C 2.298 179.875 177.584 -0.011 0.000 1.186 332 A CA 1.722 53.755 52.037 -0.007 0.000 0.620 332 A CB -1.294 17.732 19.000 0.043 0.000 0.822 332 A HN 0.590 nan 8.150 nan 0.000 0.443 333 C N -1.535 117.762 119.300 -0.005 0.000 2.435 333 C HA 0.003 4.463 4.460 0.000 0.000 0.279 333 C C 2.793 177.778 174.990 -0.008 0.000 1.321 333 C CA 1.074 60.110 59.018 0.030 0.000 1.752 333 C CB -1.359 26.443 27.740 0.105 0.000 1.959 333 C HN 0.653 nan 8.230 nan 0.000 0.500 334 R N 0.987 121.446 120.500 -0.068 0.000 2.081 334 R HA -0.103 4.237 4.340 0.000 0.000 0.235 334 R C 2.238 178.503 176.300 -0.059 0.000 1.131 334 R CA 1.731 57.786 56.100 -0.074 0.000 0.960 334 R CB -0.162 30.066 30.300 -0.120 0.000 0.856 334 R HN 0.456 nan 8.270 nan 0.000 0.436 335 S N -0.135 115.522 115.700 -0.072 0.000 2.461 335 S HA -0.003 4.467 4.470 0.000 0.000 0.228 335 S C 0.404 174.986 174.600 -0.030 0.000 1.005 335 S CA 0.347 58.505 58.200 -0.071 0.000 0.942 335 S CB 0.080 63.208 63.200 -0.119 0.000 0.776 335 S HN 0.215 nan 8.310 nan 0.000 0.514 336 N N 0.770 119.470 118.700 0.000 0.000 2.617 336 N HA 0.330 5.070 4.740 0.000 0.000 0.263 336 N C -2.630 172.920 175.510 0.067 0.000 1.074 336 N CA -2.168 50.907 53.050 0.042 0.000 0.841 336 N CB 1.600 40.131 38.487 0.072 0.000 1.221 336 N HN -0.175 nan 8.380 nan 0.000 0.529 337 P HA -0.089 nan 4.420 nan 0.000 0.216 337 P C 0.935 178.284 177.300 0.082 0.000 1.150 337 P CA 1.151 64.287 63.100 0.060 0.000 0.837 337 P CB 0.362 32.091 31.700 0.048 0.000 0.786 338 A N -0.276 122.609 122.820 0.109 0.000 1.858 338 A HA -0.191 4.129 4.320 0.000 0.000 0.216 338 A C 2.278 179.935 177.584 0.122 0.000 1.190 338 A CA 1.426 53.540 52.037 0.128 0.000 0.617 338 A CB -1.678 17.437 19.000 0.191 0.000 0.827 338 A HN 0.127 nan 8.150 nan 0.000 0.443 339 L N -0.626 120.708 121.223 0.186 0.000 1.990 339 L HA -0.271 4.069 4.340 0.000 0.000 0.213 339 L C 2.963 179.885 176.870 0.086 0.000 1.072 339 L CA 1.680 56.607 54.840 0.145 0.000 0.755 339 L CB -0.509 41.670 42.059 0.200 0.000 0.889 339 L HN 0.459 nan 8.230 nan 0.000 0.432 340 A N -0.548 122.326 122.820 0.090 0.000 2.032 340 A HA -0.264 4.056 4.320 0.000 0.000 0.221 340 A C 2.162 179.795 177.584 0.082 0.000 1.165 340 A CA 1.842 53.932 52.037 0.089 0.000 0.645 340 A CB -0.423 18.625 19.000 0.080 0.000 0.807 340 A HN 0.450 nan 8.150 nan 0.000 0.453 341 K N -0.953 119.490 120.400 0.073 0.000 2.365 341 K HA -0.032 4.289 4.320 0.000 0.000 0.199 341 K C 1.803 178.439 176.600 0.059 0.000 1.045 341 K CA 0.657 56.983 56.287 0.066 0.000 0.962 341 K CB -0.188 32.347 32.500 0.058 0.000 0.759 341 K HN 0.482 nan 8.250 nan 0.000 0.469 342 G N 0.830 109.665 108.800 0.058 0.000 2.712 342 G HA2 -0.025 3.935 3.960 0.000 0.000 0.212 342 G HA3 -0.025 3.935 3.960 0.000 0.000 0.212 342 G C 0.467 175.394 174.900 0.045 0.000 1.142 342 G CA -0.269 44.867 45.100 0.060 0.000 0.789 342 G HN 0.088 nan 8.290 nan 0.000 0.535 343 L N 1.579 122.827 121.223 0.042 0.000 2.601 343 L HA 0.021 4.361 4.340 0.000 0.000 0.277 343 L C 1.216 178.097 176.870 0.018 0.000 1.219 343 L CA -0.130 54.718 54.840 0.014 0.000 0.915 343 L CB 1.098 43.184 42.059 0.045 0.000 1.160 343 L HN 0.108 nan 8.230 nan 0.000 0.494 344 S N -0.334 115.356 115.700 -0.017 0.000 2.931 344 S HA 0.125 4.595 4.470 0.000 0.000 0.251 344 S C 0.325 174.922 174.600 -0.005 0.000 1.078 344 S CA 0.352 58.553 58.200 0.001 0.000 0.835 344 S CB 0.924 64.117 63.200 -0.012 0.000 0.798 344 S HN 0.822 nan 8.310 nan 0.000 0.495 345 T N -0.264 114.260 114.554 -0.049 0.000 2.896 345 T HA 0.720 5.070 4.350 0.000 0.000 0.297 345 T C -1.485 173.174 174.700 -0.068 0.000 1.108 345 T CA -0.520 61.553 62.100 -0.045 0.000 1.004 345 T CB 2.304 71.141 68.868 -0.051 0.000 1.159 345 T HN 0.269 nan 8.240 nan 0.000 0.499 346 H N 0.031 118.999 119.070 -0.170 0.000 3.154 346 H HA 0.306 4.862 4.556 0.000 0.000 0.330 346 H C -0.560 174.716 175.328 -0.086 0.000 1.033 346 H CA -0.221 55.695 56.048 -0.220 0.000 1.393 346 H CB 0.920 30.486 29.762 -0.327 0.000 1.951 346 H HN 0.973 nan 8.280 nan 0.000 0.466 347 E N 3.695 123.613 120.200 -0.471 0.000 2.328 347 E HA -0.275 4.075 4.350 0.000 0.000 0.233 347 E C 0.876 177.400 176.600 -0.126 0.000 1.219 347 E CA 1.081 57.315 56.400 -0.276 0.000 0.717 347 E CB -1.387 28.088 29.700 -0.374 0.000 1.210 347 E HN 1.194 nan 8.360 nan 0.000 0.381 348 G N -1.509 107.237 108.800 -0.089 0.000 2.176 348 G HA2 -0.282 3.678 3.960 0.000 0.000 0.253 348 G HA3 -0.282 3.678 3.960 0.000 0.000 0.253 348 G C 0.256 175.132 174.900 -0.039 0.000 0.979 348 G CA 0.173 45.240 45.100 -0.056 0.000 0.641 348 G HN 0.961 nan 8.290 nan 0.000 0.530 349 A N -0.027 122.772 122.820 -0.035 0.000 2.290 349 A HA 0.789 5.110 4.320 0.000 0.000 0.310 349 A C -0.087 177.501 177.584 0.006 0.000 1.202 349 A CA -0.379 51.651 52.037 -0.013 0.000 0.837 349 A CB 1.214 20.212 19.000 -0.004 0.000 1.139 349 A HN 1.393 nan 8.150 nan 0.000 0.509 350 L N 3.296 124.536 121.223 0.029 0.000 2.265 350 L HA 0.442 4.782 4.340 0.000 0.000 0.288 350 L C 0.102 177.063 176.870 0.150 0.000 1.058 350 L CA 0.147 55.032 54.840 0.075 0.000 0.809 350 L CB 0.579 42.691 42.059 0.089 0.000 1.179 350 L HN 0.702 nan 8.230 nan 0.000 0.429 351 L N 3.315 124.629 121.223 0.153 0.000 2.640 351 L HA 0.299 4.639 4.340 0.000 0.000 0.230 351 L C 0.660 177.751 176.870 0.369 0.000 1.123 351 L CA 0.091 55.059 54.840 0.215 0.000 0.900 351 L CB 0.083 42.206 42.059 0.107 0.000 1.146 351 L HN 0.696 nan 8.230 nan 0.000 0.484 352 S N -0.129 115.734 115.700 0.272 0.000 2.433 352 S HA 0.156 4.627 4.470 0.000 0.000 0.310 352 S C 0.895 175.436 174.600 -0.099 0.000 1.097 352 S CA -0.600 57.666 58.200 0.109 0.000 1.103 352 S CB 1.654 64.880 63.200 0.043 0.000 0.992 352 S HN 0.305 nan 8.310 nan 0.000 0.469 353 E N 3.316 123.185 120.200 -0.551 0.000 2.072 353 E HA -0.151 4.199 4.350 0.000 0.000 0.191 353 E C 1.914 178.264 176.600 -0.416 0.000 0.985 353 E CA 0.825 56.603 56.400 -1.037 0.000 0.801 353 E CB 0.005 29.014 29.700 -1.152 0.000 0.750 353 E HN 0.604 nan 8.360 nan 0.000 0.452 354 R N 0.268 120.626 120.500 -0.237 0.000 2.075 354 R HA -0.083 4.257 4.340 0.000 0.000 0.232 354 R C 2.162 178.416 176.300 -0.075 0.000 1.126 354 R CA 1.276 57.302 56.100 -0.124 0.000 0.963 354 R CB -0.788 29.467 30.300 -0.075 0.000 0.858 354 R HN 0.102 nan 8.270 nan 0.000 0.435 355 V N 0.846 120.729 119.914 -0.053 0.000 2.287 355 V HA -0.254 3.866 4.120 0.000 0.000 0.248 355 V C 2.374 178.462 176.094 -0.011 0.000 1.053 355 V CA 2.071 64.362 62.300 -0.015 0.000 1.027 355 V CB -1.096 30.732 31.823 0.008 0.000 0.646 355 V HN 0.506 nan 8.190 nan 0.000 0.447 356 A N -0.273 122.539 122.820 -0.013 0.000 1.908 356 A HA -0.249 4.071 4.320 0.000 0.000 0.218 356 A C 2.399 179.983 177.584 -0.000 0.000 1.181 356 A CA 2.635 54.686 52.037 0.023 0.000 0.627 356 A CB -1.057 18.000 19.000 0.095 0.000 0.818 356 A HN 0.523 nan 8.150 nan 0.000 0.445 357 T N 0.226 114.754 114.554 -0.044 0.000 2.652 357 T HA -0.138 4.212 4.350 0.000 0.000 0.267 357 T C 1.525 176.215 174.700 -0.016 0.000 1.039 357 T CA 1.577 63.656 62.100 -0.035 0.000 1.153 357 T CB -0.442 68.388 68.868 -0.062 0.000 0.863 357 T HN 0.458 nan 8.240 nan 0.000 0.428 358 D N 0.841 121.231 120.400 -0.017 0.000 2.219 358 D HA 0.021 4.661 4.640 0.000 0.000 0.205 358 D C 1.909 178.210 176.300 0.001 0.000 0.970 358 D CA 0.725 54.722 54.000 -0.006 0.000 0.851 358 D CB -0.106 40.691 40.800 -0.004 0.000 0.943 358 D HN 0.343 nan 8.370 nan 0.000 0.488 359 L N -0.870 120.355 121.223 0.003 0.000 2.513 359 L HA 0.200 4.541 4.340 0.000 0.000 0.222 359 L C 1.077 177.953 176.870 0.009 0.000 1.096 359 L CA 0.299 55.143 54.840 0.007 0.000 0.857 359 L CB 0.121 42.185 42.059 0.009 0.000 1.026 359 L HN 0.028 nan 8.230 nan 0.000 0.469 360 G N 1.376 110.182 108.800 0.011 0.000 2.326 360 G HA2 -0.194 3.766 3.960 0.000 0.000 0.286 360 G HA3 -0.194 3.766 3.960 0.000 0.000 0.286 360 G C -0.482 174.430 174.900 0.020 0.000 1.096 360 G CA 0.074 45.183 45.100 0.015 0.000 1.003 360 G HN 0.096 nan 8.290 nan 0.000 0.503 361 V N 0.494 120.427 119.914 0.031 0.000 2.925 361 V HA 0.642 4.763 4.120 0.000 0.000 0.311 361 V C -2.049 174.084 176.094 0.066 0.000 1.104 361 V CA -1.678 60.644 62.300 0.037 0.000 0.954 361 V CB 2.568 34.407 31.823 0.027 0.000 1.022 361 V HN 0.219 nan 8.190 nan 0.000 0.427 362 P HA 0.167 nan 4.420 nan 0.000 0.268 362 P C -1.180 176.212 177.300 0.152 0.000 1.205 362 P CA 0.217 63.370 63.100 0.088 0.000 0.771 362 P CB 0.193 31.920 31.700 0.045 0.000 0.858 363 F N 2.374 122.329 119.950 0.007 0.000 2.443 363 F HA 0.531 5.058 4.527 0.000 0.000 0.335 363 F C -0.041 175.768 175.800 0.015 0.000 1.104 363 F CA -0.433 57.573 58.000 0.011 0.000 1.013 363 F CB 1.391 40.399 39.000 0.013 0.000 1.136 363 F HN 0.258 nan 8.300 nan 0.000 0.470 364 T N 4.175 118.359 114.554 -0.616 0.000 2.841 364 T HA 0.332 4.683 4.350 0.000 0.000 0.283 364 T C -0.680 173.415 174.700 -1.010 0.000 1.000 364 T CA -0.863 60.820 62.100 -0.696 0.000 0.977 364 T CB 1.316 70.029 68.868 -0.259 0.000 0.979 364 T HN 0.656 nan 8.240 nan 0.000 0.446 365 E N 4.136 123.852 120.200 -0.807 0.000 2.376 365 E HA 0.135 4.485 4.350 0.000 0.000 0.266 365 E C -1.598 174.919 176.600 -0.139 0.000 1.009 365 E CA -1.671 54.467 56.400 -0.436 0.000 0.902 365 E CB 1.498 31.082 29.700 -0.193 0.000 0.972 365 E HN 0.533 nan 8.360 nan 0.000 0.439 366 P HA -0.112 nan 4.420 nan 0.000 0.219 366 P C 1.021 178.359 177.300 0.063 0.000 1.150 366 P CA 1.270 64.413 63.100 0.070 0.000 0.814 366 P CB 0.209 31.982 31.700 0.121 0.000 0.787 367 A N 0.500 123.348 122.820 0.046 0.000 1.978 367 A HA -0.226 4.094 4.320 0.000 0.000 0.220 367 A C 2.417 180.013 177.584 0.019 0.000 1.170 367 A CA 2.354 54.409 52.037 0.031 0.000 0.636 367 A CB -1.684 17.332 19.000 0.027 0.000 0.810 367 A HN 0.359 nan 8.150 nan 0.000 0.448 368 S N 0.099 115.803 115.700 0.007 0.000 2.368 368 S HA -0.148 4.322 4.470 0.000 0.000 0.225 368 S C 1.797 176.421 174.600 0.041 0.000 1.030 368 S CA 1.740 59.943 58.200 0.006 0.000 0.999 368 S CB -1.161 62.024 63.200 -0.024 0.000 0.844 368 S HN 1.171 nan 8.310 nan 0.000 0.459 369 V N -1.094 118.868 119.914 0.079 0.000 3.406 369 V HA 0.345 4.465 4.120 0.000 0.000 0.263 369 V C 1.989 178.153 176.094 0.116 0.000 1.172 369 V CA 0.736 63.130 62.300 0.157 0.000 1.140 369 V CB -0.759 31.214 31.823 0.249 0.000 0.784 369 V HN 0.484 nan 8.190 nan 0.000 0.467 370 L N 0.589 121.843 121.223 0.051 0.000 2.253 370 L HA 0.477 4.817 4.340 0.000 0.000 0.205 370 L C 1.947 178.772 176.870 -0.076 0.000 1.078 370 L CA 0.683 55.495 54.840 -0.047 0.000 0.805 370 L CB -0.316 41.738 42.059 -0.008 0.000 0.963 370 L HN 0.437 nan 8.230 nan 0.000 0.459 371 A N 0.000 122.801 122.820 -0.032 0.000 2.254 371 A HA 0.000 4.320 4.320 0.000 0.000 0.244 371 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 371 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 371 A HN 0.000 nan 8.150 nan 0.000 0.486