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 3kmq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLIVDTRDVE ERVHVMRKTK LAPTVAHGVF NPEFGPAALS NKDPRLNEGV DATA SEQUENCE VLDEVIFSKH KSDTKMSAED KALFRRCAAD YASRLHSVLG TANAPLSIYE DATA SEQUENCE AIKGVDGLDA MEPDTAPGLP WALQGKRRGA LIDFENGTVG PEVEAALKLM DATA SEQUENCE EKREYKFACQ TFLKDEIRPM EKVRAGKTRI VDVLPVEHIL YTRMMIGRFC DATA SEQUENCE AQMHSNNGPQ IGSAVGCNPD VDWQRFGTHF AQYRNVWDVD YSAFDANHCS DATA SEQUENCE DAMNIMFEEV FRTEFGFHPN AEWILKTLVN TEHAYENKRI TVEGGMPSGC DATA SEQUENCE SATSIINTIL NNIYVLYALR RHYEGVELDT YTMISYGDDI VVASDYDLDF DATA SEQUENCE EALKPHFKSL GQTITPADKS DKGFVLGHSI TDVTFLKRHF HMDYGTGFYK DATA SEQUENCE PVMASKTLEA ILSFARRGTI QEKLISVAGL AVHSGPDEYR RLFEPFQGLF DATA SEQUENCE EIPSYRSLYL RWVNAVCGDA AALEHH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.964 174.900 0.107 0.000 0.946 1 G CA 0.000 45.208 45.100 0.179 0.000 0.502 2 L N 0.568 121.798 121.223 0.012 0.000 2.349 2 L HA 0.688 5.027 4.340 -0.002 0.000 0.278 2 L C -0.344 176.494 176.870 -0.053 0.000 0.996 2 L CA -0.711 54.126 54.840 -0.004 0.000 0.825 2 L CB 1.430 43.482 42.059 -0.011 0.000 1.243 2 L HN 0.458 nan 8.230 nan 0.000 0.412 3 I N 6.024 126.565 120.570 -0.048 0.000 2.421 3 I HA 0.067 4.236 4.170 -0.002 0.000 0.291 3 I C 1.092 177.169 176.117 -0.067 0.000 1.089 3 I CA -0.054 61.194 61.300 -0.085 0.000 1.354 3 I CB 0.825 38.774 38.000 -0.084 0.000 1.413 3 I HN 0.627 nan 8.210 nan 0.000 0.513 4 V N 0.814 120.685 119.914 -0.073 0.000 3.523 4 V HA 0.338 4.457 4.120 -0.002 0.000 0.255 4 V C 0.182 176.240 176.094 -0.060 0.000 1.226 4 V CA 0.405 62.671 62.300 -0.057 0.000 1.092 4 V CB 0.176 31.968 31.823 -0.051 0.000 0.817 4 V HN 0.724 nan 8.190 nan 0.000 0.458 5 D N -0.685 119.671 120.400 -0.075 0.000 2.837 5 D HA 0.586 5.225 4.640 -0.002 0.000 0.220 5 D C -1.203 175.042 176.300 -0.091 0.000 1.236 5 D CA 0.068 54.024 54.000 -0.073 0.000 0.838 5 D CB 2.395 43.155 40.800 -0.067 0.000 1.647 5 D HN 0.166 nan 8.370 nan 0.000 0.486 6 T N 2.890 117.394 114.554 -0.083 0.000 2.881 6 T HA 0.582 4.931 4.350 -0.002 0.000 0.291 6 T C -0.384 174.274 174.700 -0.070 0.000 0.990 6 T CA -0.705 61.339 62.100 -0.093 0.000 0.976 6 T CB 1.137 69.944 68.868 -0.102 0.000 0.970 6 T HN 0.230 nan 8.240 nan 0.000 0.438 7 R N 1.535 121.995 120.500 -0.068 0.000 2.803 7 R HA 0.593 4.932 4.340 -0.002 0.000 0.276 7 R C -1.330 174.943 176.300 -0.045 0.000 0.978 7 R CA -0.980 55.089 56.100 -0.052 0.000 0.939 7 R CB 1.350 31.619 30.300 -0.052 0.000 1.179 7 R HN 0.440 nan 8.270 nan 0.000 0.472 8 D N 1.325 121.704 120.400 -0.036 0.000 2.464 8 D HA 0.193 4.832 4.640 -0.002 0.000 0.243 8 D C -0.984 175.300 176.300 -0.027 0.000 1.104 8 D CA -0.179 53.804 54.000 -0.029 0.000 0.883 8 D CB 1.760 42.546 40.800 -0.023 0.000 1.050 8 D HN 0.011 nan 8.370 nan 0.000 0.524 9 V N 1.899 121.795 119.914 -0.028 0.000 2.743 9 V HA 0.231 4.350 4.120 -0.002 0.000 0.301 9 V C 0.323 176.403 176.094 -0.023 0.000 1.057 9 V CA -0.498 61.785 62.300 -0.027 0.000 1.006 9 V CB 1.928 33.732 31.823 -0.032 0.000 1.024 9 V HN 0.374 nan 8.190 nan 0.000 0.473 10 E N 3.853 124.041 120.200 -0.020 0.000 2.392 10 E HA 0.267 4.617 4.350 -0.002 0.000 0.307 10 E C -0.539 176.051 176.600 -0.016 0.000 1.505 10 E CA 0.343 56.733 56.400 -0.016 0.000 1.716 10 E CB -0.230 29.462 29.700 -0.013 0.000 1.450 10 E HN 0.663 nan 8.360 nan 0.000 0.484 11 E N 1.021 121.210 120.200 -0.019 0.000 2.313 11 E HA 0.248 4.598 4.350 -0.002 0.000 0.280 11 E C -0.835 175.753 176.600 -0.021 0.000 0.898 11 E CA -0.629 55.762 56.400 -0.017 0.000 0.803 11 E CB 1.266 30.954 29.700 -0.019 0.000 1.286 11 E HN 0.125 nan 8.360 nan 0.000 0.401 12 R N 1.623 122.115 120.500 -0.014 0.000 2.340 12 R HA 0.293 4.632 4.340 -0.002 0.000 0.300 12 R C -0.432 175.855 176.300 -0.022 0.000 1.069 12 R CA -0.313 55.772 56.100 -0.025 0.000 0.984 12 R CB 1.147 31.447 30.300 0.000 0.000 1.003 12 R HN 0.176 nan 8.270 nan 0.000 0.459 13 V N 4.324 124.199 119.914 -0.065 0.000 2.259 13 V HA 0.075 4.194 4.120 -0.002 0.000 0.267 13 V C -0.031 175.979 176.094 -0.140 0.000 1.051 13 V CA -0.627 61.630 62.300 -0.072 0.000 0.830 13 V CB 0.324 32.103 31.823 -0.073 0.000 1.080 13 V HN 0.687 nan 8.190 nan 0.000 0.467 14 H N 3.312 122.293 119.070 -0.148 0.000 2.803 14 H HA 0.444 4.999 4.556 -0.001 0.000 0.330 14 H C 0.020 175.209 175.328 -0.231 0.000 1.057 14 H CA 0.156 56.104 56.048 -0.167 0.000 1.458 14 H CB 1.180 30.884 29.762 -0.096 0.000 1.470 14 H HN 0.602 nan 8.280 nan 0.000 0.560 15 V N 3.156 122.886 119.914 -0.308 0.000 2.850 15 V HA 0.354 4.473 4.120 -0.002 0.000 0.315 15 V C 0.402 176.455 176.094 -0.068 0.000 1.064 15 V CA -1.315 60.813 62.300 -0.286 0.000 0.979 15 V CB 1.627 33.217 31.823 -0.388 0.000 1.039 15 V HN 0.889 nan 8.190 nan 0.000 0.452 16 M N 2.454 122.038 119.600 -0.027 0.000 2.217 16 M HA 0.539 5.018 4.480 -0.002 0.000 0.354 16 M C 0.126 176.452 176.300 0.045 0.000 1.225 16 M CA 0.277 55.615 55.300 0.064 0.000 1.137 16 M CB 0.610 33.279 32.600 0.115 0.000 1.576 16 M HN 0.706 nan 8.290 nan 0.000 0.461 17 R N 1.426 121.959 120.500 0.054 0.000 2.590 17 R HA 0.333 4.672 4.340 -0.002 0.000 0.410 17 R C -0.638 175.688 176.300 0.043 0.000 1.010 17 R CA -0.391 55.734 56.100 0.040 0.000 1.155 17 R CB 0.786 31.102 30.300 0.027 0.000 1.455 17 R HN 0.579 nan 8.270 nan 0.000 0.567 18 K N 1.463 121.892 120.400 0.049 0.000 2.426 18 K HA 0.228 4.547 4.320 -0.002 0.000 0.254 18 K C -0.805 175.820 176.600 0.043 0.000 0.936 18 K CA -0.257 56.056 56.287 0.042 0.000 0.801 18 K CB 2.475 35.001 32.500 0.042 0.000 1.139 18 K HN -0.151 nan 8.250 nan 0.000 0.424 19 T N 1.989 116.563 114.554 0.035 0.000 2.907 19 T HA 0.199 4.548 4.350 -0.002 0.000 0.298 19 T C 0.952 175.674 174.700 0.036 0.000 1.017 19 T CA 0.182 62.300 62.100 0.031 0.000 1.118 19 T CB 0.450 69.328 68.868 0.017 0.000 0.948 19 T HN 0.491 nan 8.240 nan 0.000 0.531 20 K N 2.958 123.380 120.400 0.037 0.000 2.393 20 K HA 0.242 4.561 4.320 -0.002 0.000 0.193 20 K C 0.193 176.821 176.600 0.046 0.000 1.026 20 K CA 0.154 56.464 56.287 0.039 0.000 1.064 20 K CB 0.176 32.698 32.500 0.036 0.000 0.833 20 K HN 0.489 nan 8.250 nan 0.000 0.521 21 L N 1.271 122.522 121.223 0.046 0.000 2.305 21 L HA 0.322 4.661 4.340 -0.002 0.000 0.281 21 L C -0.200 176.744 176.870 0.123 0.000 1.085 21 L CA -0.622 54.264 54.840 0.077 0.000 0.813 21 L CB 1.372 43.451 42.059 0.032 0.000 1.157 21 L HN -0.029 nan 8.230 nan 0.000 0.436 22 A N 4.717 127.638 122.820 0.168 0.000 2.435 22 A HA 0.857 5.176 4.320 -0.002 0.000 0.304 22 A C -2.705 174.978 177.584 0.165 0.000 1.064 22 A CA -1.742 50.387 52.037 0.153 0.000 0.727 22 A CB 1.452 20.498 19.000 0.077 0.000 1.284 22 A HN 0.398 nan 8.150 nan 0.000 0.415 23 P HA 0.236 nan 4.420 nan 0.000 0.267 23 P C 0.321 177.537 177.300 -0.139 0.000 1.200 23 P CA 0.297 63.212 63.100 -0.308 0.000 0.772 23 P CB 0.643 32.008 31.700 -0.558 0.000 0.855 24 T N -2.051 112.425 114.554 -0.130 0.000 2.910 24 T HA 0.194 4.543 4.350 -0.002 0.000 0.279 24 T C 1.076 175.719 174.700 -0.094 0.000 0.989 24 T CA -0.592 61.502 62.100 -0.010 0.000 0.968 24 T CB 0.444 69.398 68.868 0.144 0.000 1.135 24 T HN 0.103 nan 8.240 nan 0.000 0.562 25 V N 0.824 120.659 119.914 -0.133 0.000 2.568 25 V HA -0.037 4.082 4.120 -0.002 0.000 0.253 25 V C 2.699 178.525 176.094 -0.447 0.000 1.072 25 V CA 2.459 64.597 62.300 -0.271 0.000 1.084 25 V CB -1.411 30.245 31.823 -0.279 0.000 0.676 25 V HN 1.023 nan 8.190 nan 0.000 0.469 26 A N -1.424 121.048 122.820 -0.579 0.000 2.066 26 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 26 A C 2.152 179.430 177.584 -0.511 0.000 1.157 26 A CA 1.373 52.993 52.037 -0.695 0.000 0.670 26 A CB -0.891 17.861 19.000 -0.414 0.000 0.804 26 A HN 0.795 nan 8.150 nan 0.000 0.453 27 H N 0.149 118.999 119.070 -0.366 0.000 2.352 27 H HA -0.132 4.423 4.556 -0.002 0.000 0.299 27 H C 2.129 177.314 175.328 -0.239 0.000 1.097 27 H CA 1.809 57.673 56.048 -0.307 0.000 1.311 27 H CB -0.268 29.254 29.762 -0.399 0.000 1.377 27 H HN 0.424 nan 8.280 nan 0.000 0.504 28 G N -0.316 108.403 108.800 -0.135 0.000 2.598 28 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.215 28 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.215 28 G C 1.718 176.487 174.900 -0.218 0.000 1.131 28 G CA 0.665 45.687 45.100 -0.130 0.000 0.785 28 G HN 0.340 nan 8.290 nan 0.000 0.539 29 V N -0.190 119.497 119.914 -0.379 0.000 2.492 29 V HA 0.134 4.253 4.120 -0.002 0.000 0.241 29 V C 2.099 178.018 176.094 -0.292 0.000 1.041 29 V CA 0.850 62.886 62.300 -0.439 0.000 1.057 29 V CB -0.442 30.928 31.823 -0.755 0.000 0.711 29 V HN 0.257 nan 8.190 nan 0.000 0.468 30 F N 0.163 120.020 119.950 -0.155 0.000 2.569 30 F HA 0.250 4.776 4.527 -0.002 0.000 0.295 30 F C 1.123 176.835 175.800 -0.147 0.000 1.115 30 F CA -0.676 57.243 58.000 -0.135 0.000 1.450 30 F CB -1.534 37.388 39.000 -0.129 0.000 1.107 30 F HN 0.203 nan 8.300 nan 0.000 0.563 31 N N 0.811 119.447 118.700 -0.106 0.000 2.669 31 N HA -0.161 4.578 4.740 -0.002 0.000 0.266 31 N C -2.660 172.813 175.510 -0.061 0.000 1.024 31 N CA -0.045 52.896 53.050 -0.181 0.000 0.766 31 N CB -1.057 37.378 38.487 -0.086 0.000 0.898 31 N HN 0.170 nan 8.380 nan 0.000 0.548 32 P HA 0.061 nan 4.420 nan 0.000 0.274 32 P C -0.393 177.054 177.300 0.245 0.000 1.231 32 P CA 0.032 63.261 63.100 0.216 0.000 0.790 32 P CB 0.712 32.624 31.700 0.353 0.000 0.951 33 E N 1.080 121.405 120.200 0.208 0.000 2.545 33 E HA 0.191 4.540 4.350 -0.002 0.000 0.271 33 E C -0.694 175.742 176.600 -0.274 0.000 1.508 33 E CA 0.107 56.481 56.400 -0.044 0.000 1.774 33 E CB -0.531 29.070 29.700 -0.165 0.000 1.460 33 E HN 0.377 nan 8.360 nan 0.000 0.449 34 F N -0.608 119.425 119.950 0.139 0.000 2.613 34 F HA 0.682 5.208 4.527 -0.001 0.000 0.314 34 F C 0.657 176.551 175.800 0.158 0.000 1.075 34 F CA -0.811 57.264 58.000 0.126 0.000 0.945 34 F CB 2.365 41.459 39.000 0.157 0.000 1.310 34 F HN -0.050 nan 8.300 nan 0.000 0.467 35 G N 0.750 109.613 108.800 0.104 0.000 2.576 35 G HA2 0.576 4.535 3.960 -0.002 0.000 0.290 35 G HA3 0.576 4.535 3.960 -0.002 0.000 0.290 35 G C -3.472 171.243 174.900 -0.310 0.000 1.442 35 G CA -1.459 43.546 45.100 -0.158 0.000 0.792 35 G HN 0.204 nan 8.290 nan 0.000 0.491 36 P HA 0.402 nan 4.420 nan 0.000 0.268 36 P C 0.331 177.569 177.300 -0.103 0.000 1.204 36 P CA 0.110 63.072 63.100 -0.229 0.000 0.768 36 P CB 0.976 32.580 31.700 -0.160 0.000 0.842 37 A N 3.422 126.197 122.820 -0.074 0.000 2.520 37 A HA 0.399 4.718 4.320 -0.002 0.000 0.235 37 A C 0.582 178.152 177.584 -0.023 0.000 1.065 37 A CA 0.068 52.082 52.037 -0.039 0.000 0.764 37 A CB -0.429 18.554 19.000 -0.029 0.000 1.002 37 A HN 0.596 nan 8.150 nan 0.000 0.502 38 A N 1.676 124.486 122.820 -0.016 0.000 2.451 38 A HA 0.477 4.796 4.320 -0.002 0.000 0.266 38 A C 0.644 178.232 177.584 0.005 0.000 1.119 38 A CA -0.186 51.849 52.037 -0.004 0.000 0.786 38 A CB -0.285 18.712 19.000 -0.005 0.000 1.061 38 A HN 0.888 nan 8.150 nan 0.000 0.503 39 L N 2.042 123.275 121.223 0.016 0.000 2.664 39 L HA 0.208 4.547 4.340 -0.002 0.000 0.233 39 L C 1.006 177.897 176.870 0.036 0.000 1.113 39 L CA 0.304 55.163 54.840 0.031 0.000 0.896 39 L CB 0.274 42.354 42.059 0.035 0.000 1.163 39 L HN 0.631 nan 8.230 nan 0.000 0.497 40 S N -0.944 114.773 115.700 0.028 0.000 2.542 40 S HA 0.348 4.817 4.470 -0.002 0.000 0.293 40 S C 0.614 175.229 174.600 0.025 0.000 1.089 40 S CA -0.662 57.553 58.200 0.026 0.000 0.961 40 S CB 1.333 64.545 63.200 0.021 0.000 1.062 40 S HN 0.045 nan 8.310 nan 0.000 0.483 41 N N 2.105 120.822 118.700 0.028 0.000 2.381 41 N HA 0.017 4.756 4.740 -0.002 0.000 0.182 41 N C 0.548 176.069 175.510 0.017 0.000 1.025 41 N CA 0.904 53.969 53.050 0.025 0.000 0.888 41 N CB 0.007 38.512 38.487 0.030 0.000 0.965 41 N HN 0.589 nan 8.380 nan 0.000 0.438 42 K N 0.546 120.956 120.400 0.016 0.000 2.410 42 K HA 0.062 4.381 4.320 -0.002 0.000 0.200 42 K C -0.130 176.478 176.600 0.014 0.000 1.023 42 K CA -0.231 56.064 56.287 0.014 0.000 1.149 42 K CB 0.449 32.957 32.500 0.014 0.000 0.859 42 K HN 0.033 nan 8.250 nan 0.000 0.514 43 D N 2.767 123.175 120.400 0.014 0.000 2.401 43 D HA -0.007 4.632 4.640 -0.002 0.000 0.254 43 D C -1.391 174.916 176.300 0.012 0.000 1.192 43 D CA -1.452 52.556 54.000 0.013 0.000 0.885 43 D CB 1.328 42.136 40.800 0.012 0.000 1.147 43 D HN 0.031 nan 8.370 nan 0.000 0.478 44 P HA -0.054 nan 4.420 nan 0.000 0.230 44 P C 0.894 178.202 177.300 0.012 0.000 1.158 44 P CA 0.544 63.652 63.100 0.012 0.000 0.769 44 P CB 0.352 32.061 31.700 0.014 0.000 0.807 45 R N -0.820 119.688 120.500 0.013 0.000 2.236 45 R HA 0.149 4.488 4.340 -0.002 0.000 0.208 45 R C 1.126 177.429 176.300 0.005 0.000 1.036 45 R CA -0.006 56.101 56.100 0.012 0.000 1.001 45 R CB -0.420 29.889 30.300 0.016 0.000 0.896 45 R HN 0.249 nan 8.270 nan 0.000 0.464 46 L N 1.930 123.155 121.223 0.003 0.000 2.467 46 L HA 0.019 4.358 4.340 -0.002 0.000 0.270 46 L C 0.386 177.255 176.870 -0.001 0.000 1.205 46 L CA -0.350 54.489 54.840 -0.001 0.000 0.828 46 L CB 0.228 42.287 42.059 0.000 0.000 1.101 46 L HN 0.104 nan 8.230 nan 0.000 0.479 47 N N 1.864 120.561 118.700 -0.005 0.000 2.454 47 N HA -0.025 4.714 4.740 -0.002 0.000 0.254 47 N C -0.245 175.264 175.510 -0.002 0.000 1.228 47 N CA -0.109 52.938 53.050 -0.005 0.000 0.900 47 N CB 0.541 39.023 38.487 -0.008 0.000 1.089 47 N HN 0.414 nan 8.380 nan 0.000 0.449 48 E N 1.073 121.272 120.200 -0.001 0.000 1.774 48 E HA 0.177 4.526 4.350 -0.002 0.000 0.265 48 E C 0.769 177.369 176.600 -0.000 0.000 1.207 48 E CA -0.011 56.389 56.400 0.000 0.000 1.054 48 E CB -0.444 29.256 29.700 0.001 0.000 1.074 48 E HN 0.851 nan 8.360 nan 0.000 0.433 49 G N 0.861 109.661 108.800 -0.000 0.000 3.288 49 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.219 49 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.219 49 G C 0.073 174.973 174.900 -0.001 0.000 0.944 49 G CA -0.568 44.532 45.100 -0.000 0.000 0.854 49 G HN 0.279 nan 8.290 nan 0.000 0.632 50 V N 1.982 121.895 119.914 -0.001 0.000 2.488 50 V HA 0.456 4.575 4.120 -0.002 0.000 0.277 50 V C 0.484 176.579 176.094 0.002 0.000 1.046 50 V CA -0.322 61.976 62.300 -0.003 0.000 0.986 50 V CB 1.622 33.440 31.823 -0.008 0.000 0.989 50 V HN 0.147 nan 8.190 nan 0.000 0.475 51 V N 7.029 126.945 119.914 0.003 0.000 2.294 51 V HA 0.161 4.280 4.120 -0.002 0.000 0.272 51 V C 0.926 177.025 176.094 0.007 0.000 1.027 51 V CA -0.240 62.067 62.300 0.011 0.000 0.823 51 V CB 0.974 32.807 31.823 0.016 0.000 1.030 51 V HN 0.801 nan 8.190 nan 0.000 0.457 52 L N 4.572 125.800 121.223 0.008 0.000 2.043 52 L HA -0.181 4.158 4.340 -0.002 0.000 0.212 52 L C 2.352 179.197 176.870 -0.042 0.000 1.075 52 L CA 2.363 57.195 54.840 -0.012 0.000 0.752 52 L CB -0.395 41.669 42.059 0.008 0.000 0.891 52 L HN 0.849 nan 8.230 nan 0.000 0.432 53 D N -1.723 118.679 120.400 0.003 0.000 2.310 53 D HA -0.208 4.431 4.640 -0.002 0.000 0.212 53 D C 1.544 177.882 176.300 0.064 0.000 0.965 53 D CA 1.049 55.037 54.000 -0.020 0.000 0.879 53 D CB -0.152 40.733 40.800 0.142 0.000 0.921 53 D HN 0.584 nan 8.370 nan 0.000 0.510 54 E N 0.283 120.510 120.200 0.044 0.000 2.166 54 E HA -0.012 4.337 4.350 -0.002 0.000 0.192 54 E C 2.342 178.961 176.600 0.031 0.000 0.967 54 E CA 0.164 56.600 56.400 0.060 0.000 0.840 54 E CB 0.460 30.179 29.700 0.033 0.000 0.795 54 E HN 0.091 nan 8.360 nan 0.000 0.470 55 V N 1.434 121.335 119.914 -0.021 0.000 2.548 55 V HA -0.193 3.926 4.120 -0.002 0.000 0.249 55 V C 2.165 178.189 176.094 -0.116 0.000 1.055 55 V CA 1.142 63.411 62.300 -0.053 0.000 1.065 55 V CB -0.331 31.460 31.823 -0.053 0.000 0.681 55 V HN 0.239 nan 8.190 nan 0.000 0.462 56 I N -0.666 119.785 120.570 -0.200 0.000 2.226 56 I HA -0.229 3.940 4.170 -0.002 0.000 0.245 56 I C 1.852 177.662 176.117 -0.513 0.000 1.100 56 I CA 1.995 63.040 61.300 -0.424 0.000 1.374 56 I CB -0.170 37.417 38.000 -0.689 0.000 1.057 56 I HN 0.253 nan 8.210 nan 0.000 0.413 57 F N -0.285 119.590 119.950 -0.126 0.000 2.727 57 F HA 0.033 4.558 4.527 -0.002 0.000 0.302 57 F C 2.447 178.218 175.800 -0.049 0.000 1.097 57 F CA 0.216 58.184 58.000 -0.053 0.000 1.330 57 F CB -0.236 38.745 39.000 -0.032 0.000 1.084 57 F HN 0.020 nan 8.300 nan 0.000 0.578 58 S N 0.745 116.467 115.700 0.036 0.000 2.442 58 S HA -0.234 4.235 4.470 -0.002 0.000 0.236 58 S C 1.908 176.483 174.600 -0.042 0.000 1.007 58 S CA 1.050 59.254 58.200 0.007 0.000 0.965 58 S CB -0.583 62.606 63.200 -0.018 0.000 0.773 58 S HN 0.608 nan 8.310 nan 0.000 0.504 59 K N 0.860 121.179 120.400 -0.135 0.000 2.209 59 K HA -0.091 4.228 4.320 -0.002 0.000 0.204 59 K C -0.022 176.442 176.600 -0.227 0.000 1.048 59 K CA 1.105 57.262 56.287 -0.216 0.000 0.940 59 K CB -0.664 31.640 32.500 -0.327 0.000 0.729 59 K HN 0.550 nan 8.250 nan 0.000 0.451 60 H N 1.684 120.757 119.070 0.005 0.000 2.969 60 H HA 0.155 4.710 4.556 -0.002 0.000 0.269 60 H C 0.468 175.795 175.328 -0.001 0.000 1.223 60 H CA -0.442 55.609 56.048 0.004 0.000 1.400 60 H CB 0.908 30.682 29.762 0.021 0.000 1.500 60 H HN 0.326 nan 8.280 nan 0.000 0.486 61 K N 0.587 121.035 120.400 0.080 0.000 2.474 61 K HA 0.200 4.519 4.320 -0.002 0.000 0.204 61 K C -0.097 176.519 176.600 0.026 0.000 1.220 61 K CA -0.039 56.272 56.287 0.040 0.000 0.966 61 K CB 0.956 33.465 32.500 0.014 0.000 1.049 61 K HN 0.380 nan 8.250 nan 0.000 0.554 62 S N 0.400 116.116 115.700 0.027 0.000 2.550 62 S HA 0.330 4.799 4.470 -0.002 0.000 0.270 62 S C -1.941 172.663 174.600 0.007 0.000 1.145 62 S CA -0.840 57.365 58.200 0.008 0.000 0.852 62 S CB 2.058 65.255 63.200 -0.004 0.000 1.119 62 S HN 0.094 nan 8.310 nan 0.000 0.465 63 D N 1.658 122.054 120.400 -0.007 0.000 2.404 63 D HA 0.306 4.945 4.640 -0.002 0.000 0.267 63 D C -0.254 176.026 176.300 -0.034 0.000 1.194 63 D CA -0.019 53.970 54.000 -0.018 0.000 0.910 63 D CB 1.244 42.035 40.800 -0.014 0.000 1.090 63 D HN 0.673 nan 8.370 nan 0.000 0.511 64 T N 2.710 117.236 114.554 -0.047 0.000 2.871 64 T HA 0.061 4.410 4.350 -0.002 0.000 0.296 64 T C 0.114 174.773 174.700 -0.068 0.000 0.998 64 T CA -0.105 61.962 62.100 -0.056 0.000 1.162 64 T CB 0.148 68.977 68.868 -0.066 0.000 0.947 64 T HN 0.056 nan 8.240 nan 0.000 0.536 65 K N 6.158 126.527 120.400 -0.052 0.000 2.248 65 K HA 0.316 4.635 4.320 -0.002 0.000 0.281 65 K C 0.268 176.837 176.600 -0.052 0.000 1.054 65 K CA -0.196 56.060 56.287 -0.052 0.000 0.903 65 K CB 1.128 33.607 32.500 -0.034 0.000 1.077 65 K HN 0.721 nan 8.250 nan 0.000 0.474 66 M N 1.334 120.892 119.600 -0.070 0.000 2.250 66 M HA 0.087 4.566 4.480 -0.002 0.000 0.344 66 M C 0.903 177.193 176.300 -0.017 0.000 1.150 66 M CA -0.229 55.039 55.300 -0.054 0.000 1.147 66 M CB 1.018 33.557 32.600 -0.102 0.000 1.498 66 M HN 0.612 nan 8.290 nan 0.000 0.461 67 S N 1.818 117.524 115.700 0.010 0.000 2.589 67 S HA 0.321 4.790 4.470 -0.002 0.000 0.265 67 S C 1.131 175.748 174.600 0.030 0.000 1.342 67 S CA -0.265 57.946 58.200 0.019 0.000 1.005 67 S CB 0.948 64.164 63.200 0.026 0.000 0.909 67 S HN 0.768 nan 8.310 nan 0.000 0.555 68 A N 0.608 123.444 122.820 0.027 0.000 1.908 68 A HA -0.147 4.172 4.320 -0.002 0.000 0.218 68 A C 2.179 179.793 177.584 0.050 0.000 1.181 68 A CA 1.854 53.912 52.037 0.034 0.000 0.627 68 A CB -1.248 17.767 19.000 0.026 0.000 0.818 68 A HN 1.012 nan 8.150 nan 0.000 0.445 69 E N -0.522 119.706 120.200 0.047 0.000 2.072 69 E HA -0.221 4.128 4.350 -0.002 0.000 0.191 69 E C 1.252 177.905 176.600 0.089 0.000 0.985 69 E CA 1.286 57.718 56.400 0.052 0.000 0.801 69 E CB -0.108 29.612 29.700 0.032 0.000 0.750 69 E HN 0.537 nan 8.360 nan 0.000 0.452 70 D N 0.381 120.850 120.400 0.114 0.000 2.144 70 D HA -0.107 4.532 4.640 -0.002 0.000 0.200 70 D C 1.784 178.245 176.300 0.268 0.000 0.978 70 D CA 0.934 55.069 54.000 0.225 0.000 0.833 70 D CB -0.011 40.920 40.800 0.219 0.000 0.961 70 D HN 0.125 nan 8.370 nan 0.000 0.470 71 K N 0.636 121.123 120.400 0.145 0.000 2.097 71 K HA -0.041 4.278 4.320 -0.002 0.000 0.206 71 K C 2.085 178.797 176.600 0.186 0.000 1.049 71 K CA 1.114 57.479 56.287 0.130 0.000 0.933 71 K CB -0.021 32.514 32.500 0.059 0.000 0.717 71 K HN 0.005 nan 8.250 nan 0.000 0.442 72 A N 1.100 124.007 122.820 0.144 0.000 1.898 72 A HA -0.143 4.176 4.320 -0.002 0.000 0.216 72 A C 2.073 179.745 177.584 0.146 0.000 1.181 72 A CA 1.151 53.262 52.037 0.124 0.000 0.620 72 A CB -0.494 18.555 19.000 0.081 0.000 0.819 72 A HN 0.253 nan 8.150 nan 0.000 0.442 73 L N -1.658 119.669 121.223 0.174 0.000 2.056 73 L HA -0.049 4.290 4.340 -0.002 0.000 0.207 73 L C 2.172 179.209 176.870 0.278 0.000 1.078 73 L CA 2.118 57.059 54.840 0.170 0.000 0.749 73 L CB -0.759 41.359 42.059 0.099 0.000 0.901 73 L HN 0.398 nan 8.230 nan 0.000 0.433 74 F N 0.386 120.497 119.950 0.268 0.000 2.134 74 F HA -0.225 4.301 4.527 -0.001 0.000 0.299 74 F C 2.777 178.646 175.800 0.115 0.000 1.097 74 F CA 1.978 60.102 58.000 0.206 0.000 1.264 74 F CB -0.244 38.766 39.000 0.017 0.000 1.001 74 F HN 0.066 nan 8.300 nan 0.000 0.479 75 R N 0.008 120.655 120.500 0.245 0.000 2.096 75 R HA -0.191 4.148 4.340 -0.002 0.000 0.235 75 R C 2.465 178.798 176.300 0.055 0.000 1.127 75 R CA 1.570 57.753 56.100 0.138 0.000 0.968 75 R CB -0.267 30.122 30.300 0.149 0.000 0.861 75 R HN 0.210 nan 8.270 nan 0.000 0.440 76 R N -0.534 120.003 120.500 0.062 0.000 2.081 76 R HA -0.122 4.217 4.340 -0.002 0.000 0.235 76 R C 2.319 178.625 176.300 0.010 0.000 1.131 76 R CA 2.028 58.153 56.100 0.041 0.000 0.960 76 R CB -0.270 30.058 30.300 0.045 0.000 0.856 76 R HN 0.319 nan 8.270 nan 0.000 0.436 77 C N -0.558 118.725 119.300 -0.028 0.000 2.440 77 C HA 0.045 4.504 4.460 -0.002 0.000 0.278 77 C C 2.774 177.700 174.990 -0.106 0.000 1.295 77 C CA 0.556 59.536 59.018 -0.063 0.000 1.738 77 C CB -0.877 26.812 27.740 -0.085 0.000 1.987 77 C HN 0.641 nan 8.230 nan 0.000 0.492 78 A N 0.666 123.356 122.820 -0.216 0.000 1.930 78 A HA 0.122 4.441 4.320 -0.002 0.000 0.217 78 A C 2.356 179.936 177.584 -0.005 0.000 1.175 78 A CA 1.914 53.855 52.037 -0.160 0.000 0.627 78 A CB -0.800 18.078 19.000 -0.204 0.000 0.815 78 A HN 0.551 nan 8.150 nan 0.000 0.443 79 A N 0.015 122.849 122.820 0.024 0.000 1.930 79 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 79 A C 1.713 179.334 177.584 0.061 0.000 1.175 79 A CA 1.830 53.913 52.037 0.076 0.000 0.627 79 A CB -0.497 18.558 19.000 0.093 0.000 0.815 79 A HN 0.437 nan 8.150 nan 0.000 0.443 80 D N -1.715 118.713 120.400 0.047 0.000 2.117 80 D HA -0.124 4.515 4.640 -0.002 0.000 0.198 80 D C 1.659 177.981 176.300 0.037 0.000 0.982 80 D CA 1.406 55.432 54.000 0.044 0.000 0.828 80 D CB -0.432 40.396 40.800 0.047 0.000 0.967 80 D HN 0.586 nan 8.370 nan 0.000 0.464 81 Y N 1.484 121.742 120.300 -0.071 0.000 2.200 81 Y HA -0.075 4.474 4.550 -0.001 0.000 0.290 81 Y C 2.204 178.007 175.900 -0.160 0.000 1.137 81 Y CA 1.449 59.490 58.100 -0.100 0.000 1.163 81 Y CB -0.415 37.984 38.460 -0.100 0.000 0.988 81 Y HN -0.057 nan 8.280 nan 0.000 0.518 82 A N -0.907 121.756 122.820 -0.260 0.000 1.933 82 A HA -0.211 4.108 4.320 -0.002 0.000 0.218 82 A C 2.507 179.829 177.584 -0.438 0.000 1.175 82 A CA 1.910 53.668 52.037 -0.465 0.000 0.628 82 A CB -1.413 17.442 19.000 -0.240 0.000 0.814 82 A HN 0.514 nan 8.150 nan 0.000 0.444 83 S N -0.480 115.118 115.700 -0.170 0.000 2.353 83 S HA -0.256 4.213 4.470 -0.002 0.000 0.222 83 S C 2.262 176.780 174.600 -0.136 0.000 1.035 83 S CA 2.007 60.175 58.200 -0.052 0.000 1.025 83 S CB -0.350 62.871 63.200 0.035 0.000 0.902 83 S HN 0.625 nan 8.310 nan 0.000 0.440 84 R N 0.692 121.071 120.500 -0.201 0.000 2.073 84 R HA -0.004 4.335 4.340 -0.002 0.000 0.234 84 R C 2.180 178.287 176.300 -0.322 0.000 1.134 84 R CA 1.816 57.785 56.100 -0.218 0.000 0.952 84 R CB -1.252 28.931 30.300 -0.196 0.000 0.850 84 R HN 0.455 nan 8.270 nan 0.000 0.433 85 L N 0.180 121.055 121.223 -0.581 0.000 1.989 85 L HA -0.177 4.162 4.340 -0.002 0.000 0.211 85 L C 1.840 178.450 176.870 -0.432 0.000 1.071 85 L CA 2.274 56.733 54.840 -0.634 0.000 0.749 85 L CB -0.746 40.737 42.059 -0.959 0.000 0.890 85 L HN 0.434 nan 8.230 nan 0.000 0.431 86 H N -2.371 116.522 119.070 -0.295 0.000 2.502 86 H HA -0.018 4.537 4.556 -0.002 0.000 0.283 86 H C 2.382 177.651 175.328 -0.098 0.000 1.015 86 H CA 0.844 56.769 56.048 -0.204 0.000 1.298 86 H CB 0.118 29.639 29.762 -0.400 0.000 1.411 86 H HN 0.387 nan 8.280 nan 0.000 0.556 87 S N 0.009 115.703 115.700 -0.010 0.000 2.368 87 S HA -0.119 4.350 4.470 -0.002 0.000 0.224 87 S C 2.160 176.748 174.600 -0.019 0.000 1.029 87 S CA 1.102 59.303 58.200 0.001 0.000 0.988 87 S CB -0.271 62.919 63.200 -0.018 0.000 0.838 87 S HN 0.208 nan 8.310 nan 0.000 0.462 88 V N 1.824 121.703 119.914 -0.059 0.000 2.346 88 V HA -0.004 4.115 4.120 -0.002 0.000 0.244 88 V C 2.343 178.412 176.094 -0.043 0.000 1.037 88 V CA 1.478 63.743 62.300 -0.057 0.000 1.029 88 V CB -0.592 31.179 31.823 -0.086 0.000 0.663 88 V HN 0.452 nan 8.190 nan 0.000 0.454 89 L N -0.408 120.787 121.223 -0.046 0.000 2.179 89 L HA 0.352 4.691 4.340 -0.002 0.000 0.208 89 L C 1.291 178.168 176.870 0.013 0.000 1.096 89 L CA 0.998 55.822 54.840 -0.027 0.000 0.779 89 L CB -0.738 41.302 42.059 -0.033 0.000 0.922 89 L HN 0.581 nan 8.230 nan 0.000 0.443 90 G N 0.022 108.847 108.800 0.042 0.000 2.631 90 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.504 90 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.504 90 G C 0.241 175.178 174.900 0.062 0.000 1.306 90 G CA -0.166 44.961 45.100 0.045 0.000 0.897 90 G HN 0.142 nan 8.290 nan 0.000 0.520 91 T N -2.530 112.037 114.554 0.022 0.000 3.182 91 T HA 0.639 4.988 4.350 -0.002 0.000 0.277 91 T C 0.998 175.648 174.700 -0.083 0.000 1.013 91 T CA 1.311 63.396 62.100 -0.025 0.000 0.900 91 T CB 0.795 69.665 68.868 0.003 0.000 1.098 91 T HN 2.122 nan 8.240 nan 0.000 0.543 92 A N 2.167 124.954 122.820 -0.054 0.000 2.981 92 A HA 0.418 4.737 4.320 -0.002 0.000 0.280 92 A C 0.660 178.188 177.584 -0.094 0.000 1.743 92 A CA -0.596 51.404 52.037 -0.060 0.000 1.430 92 A CB -0.577 18.407 19.000 -0.026 0.000 1.085 92 A HN 0.419 nan 8.150 nan 0.000 0.597 93 N N 1.055 119.635 118.700 -0.200 0.000 2.365 93 N HA 0.202 4.941 4.740 -0.002 0.000 0.257 93 N C 0.267 175.656 175.510 -0.201 0.000 1.287 93 N CA 0.207 53.062 53.050 -0.324 0.000 0.882 93 N CB 1.003 38.871 38.487 -1.032 0.000 1.250 93 N HN 0.644 nan 8.380 nan 0.000 0.507 94 A N 1.809 124.578 122.820 -0.086 0.000 2.520 94 A HA 0.288 4.607 4.320 -0.002 0.000 0.235 94 A C -2.073 175.525 177.584 0.023 0.000 1.065 94 A CA -0.442 51.588 52.037 -0.012 0.000 0.764 94 A CB -0.334 18.664 19.000 -0.003 0.000 1.002 94 A HN -0.012 nan 8.150 nan 0.000 0.502 95 P HA 0.141 nan 4.420 nan 0.000 0.264 95 P C -0.461 176.840 177.300 0.002 0.000 1.183 95 P CA -0.099 63.006 63.100 0.008 0.000 0.763 95 P CB 0.223 31.908 31.700 -0.025 0.000 0.807 96 L N 2.699 123.918 121.223 -0.007 0.000 2.461 96 L HA 0.123 4.462 4.340 -0.002 0.000 0.272 96 L C 0.996 177.867 176.870 0.001 0.000 1.197 96 L CA 0.660 55.505 54.840 0.008 0.000 0.836 96 L CB 0.010 42.077 42.059 0.013 0.000 1.105 96 L HN 0.448 nan 8.230 nan 0.000 0.477 97 S N 2.711 118.429 115.700 0.030 0.000 2.600 97 S HA 0.232 4.701 4.470 -0.002 0.000 0.265 97 S C 1.479 176.106 174.600 0.044 0.000 1.325 97 S CA -0.529 57.695 58.200 0.040 0.000 1.002 97 S CB 0.319 63.557 63.200 0.064 0.000 0.921 97 S HN 0.474 nan 8.310 nan 0.000 0.554 98 I N 0.340 120.933 120.570 0.039 0.000 2.194 98 I HA -0.205 3.964 4.170 -0.002 0.000 0.246 98 I C 2.271 178.402 176.117 0.024 0.000 1.093 98 I CA 1.969 63.279 61.300 0.016 0.000 1.355 98 I CB -0.557 37.446 38.000 0.005 0.000 1.046 98 I HN 0.815 nan 8.210 nan 0.000 0.413 99 Y N 1.742 122.016 120.300 -0.043 0.000 2.097 99 Y HA -0.295 4.254 4.550 -0.002 0.000 0.282 99 Y C 2.540 178.424 175.900 -0.026 0.000 1.152 99 Y CA 1.957 60.034 58.100 -0.039 0.000 1.136 99 Y CB -0.163 38.281 38.460 -0.027 0.000 0.975 99 Y HN 0.139 nan 8.280 nan 0.000 0.498 100 E N -0.258 120.053 120.200 0.186 0.000 2.150 100 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 100 E C 2.269 178.873 176.600 0.008 0.000 0.985 100 E CA 0.721 57.185 56.400 0.107 0.000 0.814 100 E CB -0.257 29.521 29.700 0.130 0.000 0.752 100 E HN 0.594 nan 8.360 nan 0.000 0.466 101 A N 0.897 123.713 122.820 -0.007 0.000 1.930 101 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 101 A C 2.088 179.646 177.584 -0.044 0.000 1.175 101 A CA 0.984 53.010 52.037 -0.020 0.000 0.627 101 A CB -0.349 18.635 19.000 -0.027 0.000 0.815 101 A HN 0.119 nan 8.150 nan 0.000 0.443 102 I N -1.276 119.229 120.570 -0.109 0.000 2.339 102 I HA -0.103 4.066 4.170 -0.002 0.000 0.245 102 I C 2.396 178.451 176.117 -0.104 0.000 1.096 102 I CA 1.536 62.753 61.300 -0.138 0.000 1.408 102 I CB -0.097 37.732 38.000 -0.286 0.000 1.092 102 I HN 0.156 nan 8.210 nan 0.000 0.423 103 K N 1.315 121.586 120.400 -0.214 0.000 2.217 103 K HA 0.125 4.444 4.320 -0.002 0.000 0.202 103 K C 0.548 177.111 176.600 -0.063 0.000 1.051 103 K CA 0.856 57.027 56.287 -0.194 0.000 0.952 103 K CB -0.185 32.062 32.500 -0.422 0.000 0.736 103 K HN 0.380 nan 8.250 nan 0.000 0.453 104 G N -0.040 108.742 108.800 -0.030 0.000 2.777 104 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.686 104 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.686 104 G C -0.240 174.683 174.900 0.038 0.000 1.177 104 G CA -0.412 44.699 45.100 0.018 0.000 0.775 104 G HN 0.544 nan 8.290 nan 0.000 0.613 105 V N -0.934 119.013 119.914 0.054 0.000 3.438 105 V HA 0.850 4.969 4.120 -0.002 0.000 0.298 105 V C 0.825 176.952 176.094 0.056 0.000 1.148 105 V CA -0.116 62.220 62.300 0.060 0.000 0.994 105 V CB 1.351 33.211 31.823 0.062 0.000 1.236 105 V HN 0.982 nan 8.190 nan 0.000 0.455 106 D N 0.140 120.571 120.400 0.052 0.000 2.363 106 D HA 0.458 5.097 4.640 -0.002 0.000 0.263 106 D C 1.032 177.368 176.300 0.060 0.000 1.258 106 D CA 1.824 55.852 54.000 0.047 0.000 0.907 106 D CB 0.089 40.912 40.800 0.037 0.000 1.107 106 D HN 1.364 nan 8.370 nan 0.000 0.495 107 G N 2.964 111.805 108.800 0.068 0.000 2.176 107 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.232 107 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.232 107 G C -0.162 174.836 174.900 0.164 0.000 0.986 107 G CA 0.047 45.212 45.100 0.108 0.000 0.643 107 G HN 0.569 nan 8.290 nan 0.000 0.522 108 L N 1.911 123.202 121.223 0.113 0.000 2.404 108 L HA 0.678 5.017 4.340 -0.002 0.000 0.272 108 L C -0.778 176.128 176.870 0.061 0.000 0.980 108 L CA -0.932 53.978 54.840 0.117 0.000 0.836 108 L CB 1.451 43.584 42.059 0.124 0.000 1.238 108 L HN 0.044 nan 8.230 nan 0.000 0.408 109 D N 3.232 123.655 120.400 0.037 0.000 2.362 109 D HA 0.404 5.043 4.640 -0.002 0.000 0.242 109 D C 0.164 176.484 176.300 0.033 0.000 1.132 109 D CA 0.196 54.209 54.000 0.022 0.000 0.907 109 D CB 1.317 42.118 40.800 0.003 0.000 1.195 109 D HN 0.713 nan 8.370 nan 0.000 0.429 110 A N 1.718 124.553 122.820 0.026 0.000 2.406 110 A HA 0.221 4.540 4.320 -0.002 0.000 0.243 110 A C 0.531 178.151 177.584 0.060 0.000 1.082 110 A CA -0.300 51.759 52.037 0.037 0.000 0.786 110 A CB 0.078 19.097 19.000 0.031 0.000 1.029 110 A HN 0.580 nan 8.150 nan 0.000 0.495 111 M N 1.795 121.463 119.600 0.113 0.000 2.239 111 M HA 0.081 4.560 4.480 -0.002 0.000 0.348 111 M C 0.143 176.512 176.300 0.114 0.000 1.239 111 M CA 0.253 55.656 55.300 0.171 0.000 1.114 111 M CB 0.305 33.084 32.600 0.298 0.000 1.641 111 M HN 0.599 nan 8.290 nan 0.000 0.453 112 E N 4.206 124.398 120.200 -0.013 0.000 2.324 112 E HA 0.072 4.421 4.350 -0.002 0.000 0.271 112 E C -1.771 174.503 176.600 -0.544 0.000 1.028 112 E CA -1.348 54.938 56.400 -0.190 0.000 0.890 112 E CB 0.577 30.203 29.700 -0.124 0.000 1.004 112 E HN 0.396 nan 8.360 nan 0.000 0.431 113 P HA -0.021 nan 4.420 nan 0.000 0.224 113 P C 0.509 177.385 177.300 -0.708 0.000 1.157 113 P CA 0.790 62.971 63.100 -1.532 0.000 0.799 113 P CB 0.460 31.580 31.700 -0.966 0.000 0.809 114 D N -1.188 118.983 120.400 -0.381 0.000 2.538 114 D HA 0.052 4.691 4.640 -0.002 0.000 0.231 114 D C 0.139 176.360 176.300 -0.133 0.000 1.229 114 D CA 0.073 53.952 54.000 -0.201 0.000 0.828 114 D CB -0.028 40.686 40.800 -0.144 0.000 1.035 114 D HN 0.077 nan 8.370 nan 0.000 0.495 115 T N -2.445 112.024 114.554 -0.143 0.000 2.849 115 T HA 0.671 5.020 4.350 -0.002 0.000 0.276 115 T C 0.690 175.348 174.700 -0.070 0.000 0.971 115 T CA -0.855 61.183 62.100 -0.102 0.000 0.949 115 T CB 1.250 70.059 68.868 -0.098 0.000 1.093 115 T HN 0.057 nan 8.240 nan 0.000 0.545 116 A N 2.297 125.052 122.820 -0.107 0.000 2.524 116 A HA 0.405 4.724 4.320 -0.002 0.000 0.250 116 A C -0.891 176.710 177.584 0.028 0.000 1.078 116 A CA -1.227 50.764 52.037 -0.076 0.000 0.761 116 A CB -0.319 18.490 19.000 -0.318 0.000 1.012 116 A HN 0.762 nan 8.150 nan 0.000 0.500 117 P HA 0.154 nan 4.420 nan 0.000 0.227 117 P C 0.897 178.396 177.300 0.332 0.000 1.161 117 P CA 1.317 64.534 63.100 0.195 0.000 0.788 117 P CB 0.036 31.857 31.700 0.202 0.000 0.822 118 G N 0.098 109.084 108.800 0.309 0.000 2.627 118 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.214 118 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.214 118 G C -1.131 173.935 174.900 0.277 0.000 1.331 118 G CA -0.617 44.669 45.100 0.310 0.000 0.891 118 G HN 0.250 nan 8.290 nan 0.000 0.539 119 L N 1.224 122.525 121.223 0.131 0.000 2.334 119 L HA 0.537 4.876 4.340 -0.002 0.000 0.275 119 L C -1.318 175.301 176.870 -0.420 0.000 1.036 119 L CA -1.816 52.979 54.840 -0.074 0.000 0.807 119 L CB 2.208 44.255 42.059 -0.019 0.000 1.231 119 L HN 0.480 nan 8.230 nan 0.000 0.438 120 P HA 0.060 nan 4.420 nan 0.000 0.254 120 P C 0.399 177.512 177.300 -0.311 0.000 1.494 120 P CA 0.000 62.842 63.100 -0.431 0.000 0.961 120 P CB -0.134 31.328 31.700 -0.396 0.000 1.493 121 W N 0.468 121.823 121.300 0.092 0.000 2.467 121 W HA 0.119 4.778 4.660 -0.002 0.000 0.275 121 W C 2.316 178.885 176.519 0.084 0.000 1.239 121 W CA 0.468 57.863 57.345 0.084 0.000 1.266 121 W CB -1.081 28.431 29.460 0.088 0.000 1.112 121 W HN -0.017 nan 8.180 nan 0.000 0.576 122 A N 0.723 123.698 122.820 0.258 0.000 1.969 122 A HA -0.085 4.235 4.320 -0.002 0.000 0.218 122 A C 1.909 179.571 177.584 0.131 0.000 1.169 122 A CA 1.060 53.217 52.037 0.200 0.000 0.635 122 A CB -0.830 18.295 19.000 0.210 0.000 0.810 122 A HN 0.332 nan 8.150 nan 0.000 0.445 123 L N -1.121 120.154 121.223 0.087 0.000 2.291 123 L HA -0.126 4.213 4.340 -0.002 0.000 0.214 123 L C 2.264 179.172 176.870 0.063 0.000 1.120 123 L CA 0.917 55.788 54.840 0.053 0.000 0.799 123 L CB -0.289 41.778 42.059 0.013 0.000 0.925 123 L HN 0.439 nan 8.230 nan 0.000 0.446 124 Q N -0.252 119.607 119.800 0.098 0.000 2.360 124 Q HA 0.162 4.501 4.340 -0.002 0.000 0.202 124 Q C 1.236 177.307 176.000 0.117 0.000 0.915 124 Q CA 0.457 56.327 55.803 0.111 0.000 0.943 124 Q CB 0.668 29.500 28.738 0.157 0.000 1.064 124 Q HN 0.491 nan 8.270 nan 0.000 0.511 125 G N 1.690 110.560 108.800 0.117 0.000 2.160 125 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.251 125 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.251 125 G C -0.212 174.755 174.900 0.111 0.000 1.008 125 G CA 0.159 45.319 45.100 0.100 0.000 0.724 125 G HN 0.191 nan 8.290 nan 0.000 0.514 126 K N -0.262 120.231 120.400 0.155 0.000 2.130 126 K HA 0.632 4.951 4.320 -0.002 0.000 0.268 126 K C 0.749 177.426 176.600 0.129 0.000 0.983 126 K CA -0.760 55.610 56.287 0.139 0.000 0.893 126 K CB 1.007 33.611 32.500 0.173 0.000 1.066 126 K HN 0.274 nan 8.250 nan 0.000 0.450 127 R N 0.773 121.320 120.500 0.078 0.000 2.719 127 R HA 0.365 4.704 4.340 -0.002 0.000 0.233 127 R C 1.238 177.564 176.300 0.044 0.000 1.257 127 R CA -0.688 55.452 56.100 0.066 0.000 1.109 127 R CB 0.365 30.691 30.300 0.044 0.000 1.447 127 R HN 0.440 nan 8.270 nan 0.000 0.537 128 R N -0.019 120.518 120.500 0.062 0.000 2.115 128 R HA -0.047 4.293 4.340 -0.002 0.000 0.230 128 R C 1.976 178.425 176.300 0.249 0.000 1.111 128 R CA 1.531 57.715 56.100 0.140 0.000 0.976 128 R CB -0.459 29.951 30.300 0.184 0.000 0.870 128 R HN 0.855 nan 8.270 nan 0.000 0.445 129 G N 0.573 109.473 108.800 0.166 0.000 2.422 129 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.218 129 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.218 129 G C 1.465 176.419 174.900 0.090 0.000 1.140 129 G CA 0.729 45.936 45.100 0.179 0.000 0.775 129 G HN 0.388 nan 8.290 nan 0.000 0.545 130 A N 0.182 123.024 122.820 0.038 0.000 1.968 130 A HA 0.278 4.597 4.320 -0.002 0.000 0.217 130 A C 2.317 179.869 177.584 -0.054 0.000 1.169 130 A CA 0.849 52.886 52.037 -0.001 0.000 0.638 130 A CB -0.178 18.824 19.000 0.004 0.000 0.812 130 A HN 0.347 nan 8.150 nan 0.000 0.446 131 L N -1.280 119.881 121.223 -0.104 0.000 2.249 131 L HA 0.298 4.637 4.340 -0.002 0.000 0.207 131 L C 0.049 176.800 176.870 -0.198 0.000 1.090 131 L CA 0.460 55.170 54.840 -0.218 0.000 0.802 131 L CB 0.035 41.845 42.059 -0.414 0.000 0.947 131 L HN 0.190 nan 8.230 nan 0.000 0.453 132 I N -0.859 119.613 120.570 -0.163 0.000 2.533 132 I HA 0.179 4.348 4.170 -0.002 0.000 0.290 132 I C -0.904 175.061 176.117 -0.253 0.000 1.056 132 I CA -0.639 60.480 61.300 -0.301 0.000 1.057 132 I CB 2.455 40.112 38.000 -0.571 0.000 1.240 132 I HN -0.179 nan 8.210 nan 0.000 0.423 133 D N 5.327 125.587 120.400 -0.234 0.000 2.352 133 D HA 0.163 4.802 4.640 -0.002 0.000 0.245 133 D C 0.365 176.538 176.300 -0.212 0.000 1.224 133 D CA 0.223 54.151 54.000 -0.121 0.000 0.879 133 D CB 0.641 41.398 40.800 -0.072 0.000 1.057 133 D HN 0.307 nan 8.370 nan 0.000 0.491 134 F N 2.052 121.966 119.950 -0.061 0.000 2.743 134 F HA 0.039 4.565 4.527 -0.002 0.000 0.297 134 F C 2.164 177.918 175.800 -0.077 0.000 1.131 134 F CA 0.050 58.005 58.000 -0.075 0.000 1.426 134 F CB 0.374 39.337 39.000 -0.062 0.000 1.116 134 F HN 0.362 nan 8.300 nan 0.000 0.583 135 E N 0.675 120.929 120.200 0.091 0.000 2.042 135 E HA -0.083 4.266 4.350 -0.002 0.000 0.189 135 E C 1.571 178.180 176.600 0.015 0.000 0.974 135 E CA 1.268 57.696 56.400 0.048 0.000 0.806 135 E CB -0.104 29.626 29.700 0.050 0.000 0.769 135 E HN 0.075 nan 8.360 nan 0.000 0.451 136 N N -0.535 118.172 118.700 0.011 0.000 2.422 136 N HA 0.151 4.890 4.740 -0.002 0.000 0.181 136 N C 0.107 175.641 175.510 0.040 0.000 1.080 136 N CA 0.907 53.989 53.050 0.053 0.000 0.893 136 N CB 0.978 39.496 38.487 0.052 0.000 0.973 136 N HN 0.257 nan 8.380 nan 0.000 0.456 137 G N 0.784 109.509 108.800 -0.124 0.000 2.289 137 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.280 137 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.280 137 G C -0.102 174.746 174.900 -0.088 0.000 1.089 137 G CA 0.664 45.617 45.100 -0.245 0.000 0.939 137 G HN 0.478 nan 8.290 nan 0.000 0.499 138 T N -3.361 111.129 114.554 -0.108 0.000 2.906 138 T HA 0.853 5.202 4.350 -0.002 0.000 0.295 138 T C 0.016 174.632 174.700 -0.140 0.000 1.075 138 T CA -0.370 61.683 62.100 -0.077 0.000 1.005 138 T CB 2.775 71.626 68.868 -0.028 0.000 1.136 138 T HN 1.642 nan 8.240 nan 0.000 0.498 139 V N -0.877 118.967 119.914 -0.115 0.000 2.769 139 V HA 0.973 5.093 4.120 -0.002 0.000 0.312 139 V C 0.688 176.718 176.094 -0.107 0.000 1.058 139 V CA -0.634 61.582 62.300 -0.140 0.000 0.952 139 V CB 1.041 32.783 31.823 -0.135 0.000 1.019 139 V HN 1.283 nan 8.190 nan 0.000 0.445 140 G N 1.741 110.466 108.800 -0.125 0.000 2.588 140 G HA2 0.505 4.464 3.960 -0.002 0.000 0.278 140 G HA3 0.505 4.464 3.960 -0.002 0.000 0.278 140 G C -1.719 173.134 174.900 -0.079 0.000 1.307 140 G CA -0.955 44.087 45.100 -0.096 0.000 1.016 140 G HN 0.656 nan 8.290 nan 0.000 0.503 141 P HA 0.007 nan 4.420 nan 0.000 0.221 141 P C 1.254 178.548 177.300 -0.009 0.000 1.150 141 P CA 0.960 64.047 63.100 -0.022 0.000 0.800 141 P CB 0.344 32.042 31.700 -0.002 0.000 0.787 142 E N -0.707 119.470 120.200 -0.037 0.000 2.046 142 E HA -0.083 4.266 4.350 -0.002 0.000 0.190 142 E C 2.004 178.599 176.600 -0.008 0.000 0.982 142 E CA 0.874 57.278 56.400 0.006 0.000 0.800 142 E CB -1.158 28.467 29.700 -0.125 0.000 0.756 142 E HN -0.011 nan 8.360 nan 0.000 0.449 143 V N 0.913 120.743 119.914 -0.139 0.000 2.427 143 V HA -0.215 3.904 4.120 -0.002 0.000 0.248 143 V C 2.272 178.326 176.094 -0.067 0.000 1.051 143 V CA 1.809 64.040 62.300 -0.116 0.000 1.048 143 V CB -0.449 31.263 31.823 -0.184 0.000 0.666 143 V HN 0.215 nan 8.190 nan 0.000 0.456 144 E N 1.255 121.419 120.200 -0.060 0.000 2.070 144 E HA -0.247 4.102 4.350 -0.002 0.000 0.197 144 E C 2.133 178.716 176.600 -0.030 0.000 1.004 144 E CA 1.973 58.346 56.400 -0.044 0.000 0.805 144 E CB -0.476 29.204 29.700 -0.033 0.000 0.744 144 E HN 0.521 nan 8.360 nan 0.000 0.451 145 A N 0.476 123.298 122.820 0.003 0.000 1.930 145 A HA 0.022 4.341 4.320 -0.002 0.000 0.217 145 A C 2.393 179.988 177.584 0.020 0.000 1.175 145 A CA 1.797 53.848 52.037 0.023 0.000 0.627 145 A CB -0.853 18.184 19.000 0.061 0.000 0.815 145 A HN 0.409 nan 8.150 nan 0.000 0.443 146 A N -0.212 122.626 122.820 0.030 0.000 1.930 146 A HA 0.017 4.336 4.320 -0.002 0.000 0.217 146 A C 2.094 179.550 177.584 -0.213 0.000 1.175 146 A CA 1.344 53.374 52.037 -0.013 0.000 0.627 146 A CB -0.554 18.478 19.000 0.054 0.000 0.815 146 A HN 0.458 nan 8.150 nan 0.000 0.443 147 L N -0.536 120.561 121.223 -0.209 0.000 2.191 147 L HA -0.164 4.175 4.340 -0.002 0.000 0.212 147 L C 2.273 178.964 176.870 -0.299 0.000 1.103 147 L CA 1.074 55.726 54.840 -0.314 0.000 0.769 147 L CB -0.293 41.668 42.059 -0.164 0.000 0.908 147 L HN 0.247 nan 8.230 nan 0.000 0.438 148 K N 0.127 120.428 120.400 -0.164 0.000 2.228 148 K HA -0.004 4.315 4.320 -0.002 0.000 0.202 148 K C 2.039 178.563 176.600 -0.127 0.000 1.051 148 K CA 0.955 57.169 56.287 -0.120 0.000 0.960 148 K CB -0.195 32.270 32.500 -0.059 0.000 0.743 148 K HN 0.331 nan 8.250 nan 0.000 0.458 149 L N 0.278 121.440 121.223 -0.103 0.000 2.156 149 L HA -0.001 4.338 4.340 -0.002 0.000 0.208 149 L C 2.514 179.324 176.870 -0.100 0.000 1.095 149 L CA 0.807 55.627 54.840 -0.032 0.000 0.770 149 L CB -0.337 41.795 42.059 0.122 0.000 0.914 149 L HN 0.091 nan 8.230 nan 0.000 0.439 150 M N -0.833 118.603 119.600 -0.274 0.000 2.254 150 M HA -0.160 4.319 4.480 -0.002 0.000 0.265 150 M C 2.039 178.003 176.300 -0.561 0.000 1.066 150 M CA 1.517 56.567 55.300 -0.417 0.000 1.123 150 M CB -0.193 31.912 32.600 -0.825 0.000 1.388 150 M HN 0.184 nan 8.290 nan 0.000 0.425 151 E N 0.335 120.289 120.200 -0.411 0.000 2.106 151 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 151 E C 1.693 178.149 176.600 -0.240 0.000 0.984 151 E CA 0.957 57.224 56.400 -0.222 0.000 0.806 151 E CB 0.020 29.655 29.700 -0.109 0.000 0.750 151 E HN 0.408 nan 8.360 nan 0.000 0.458 152 K N 0.158 120.414 120.400 -0.240 0.000 2.486 152 K HA 0.054 4.373 4.320 -0.002 0.000 0.194 152 K C 0.122 176.526 176.600 -0.327 0.000 1.033 152 K CA 0.138 56.300 56.287 -0.208 0.000 1.004 152 K CB 0.196 32.626 32.500 -0.117 0.000 0.798 152 K HN 0.017 nan 8.250 nan 0.000 0.495 153 R N -0.023 120.106 120.500 -0.619 0.000 3.776 153 R HA -0.189 4.150 4.340 -0.002 0.000 0.312 153 R C -0.243 175.918 176.300 -0.233 0.000 1.181 153 R CA 0.858 56.319 56.100 -1.065 0.000 0.836 153 R CB -1.827 27.793 30.300 -1.132 0.000 1.324 153 R HN 0.360 nan 8.270 nan 0.000 0.501 154 E N -0.548 119.634 120.200 -0.031 0.000 2.526 154 E HA 0.032 4.381 4.350 -0.002 0.000 0.208 154 E C -0.377 176.373 176.600 0.250 0.000 0.997 154 E CA -0.255 56.220 56.400 0.125 0.000 0.961 154 E CB 0.355 30.085 29.700 0.049 0.000 1.030 154 E HN 0.274 nan 8.360 nan 0.000 0.483 155 Y N 2.460 122.916 120.300 0.260 0.000 2.377 155 Y HA 0.147 4.696 4.550 -0.002 0.000 0.330 155 Y C -0.300 175.816 175.900 0.360 0.000 1.108 155 Y CA 0.106 58.385 58.100 0.298 0.000 1.308 155 Y CB 0.419 39.072 38.460 0.322 0.000 1.216 155 Y HN -0.292 nan 8.280 nan 0.000 0.518 156 K N 6.648 126.808 120.400 -0.400 0.000 2.385 156 K HA 0.591 4.910 4.320 -0.002 0.000 0.248 156 K C -1.606 174.670 176.600 -0.539 0.000 0.955 156 K CA -0.784 55.299 56.287 -0.340 0.000 0.816 156 K CB 2.207 34.593 32.500 -0.191 0.000 1.250 156 K HN 0.635 nan 8.250 nan 0.000 0.434 157 F N -1.472 118.204 119.950 -0.458 0.000 2.745 157 F HA 0.817 5.343 4.527 -0.002 0.000 0.316 157 F C -1.818 173.855 175.800 -0.211 0.000 1.155 157 F CA -1.288 56.511 58.000 -0.334 0.000 0.937 157 F CB 1.133 40.010 39.000 -0.205 0.000 1.361 157 F HN 0.480 nan 8.300 nan 0.000 0.472 158 A N 0.506 123.300 122.820 -0.043 0.000 2.386 158 A HA 0.721 5.040 4.320 -0.002 0.000 0.311 158 A C -1.389 176.227 177.584 0.053 0.000 1.068 158 A CA -0.756 51.202 52.037 -0.132 0.000 0.743 158 A CB 1.057 19.994 19.000 -0.105 0.000 1.258 158 A HN 1.010 nan 8.150 nan 0.000 0.429 159 C N 1.235 120.496 119.300 -0.065 0.000 2.452 159 C HA 0.522 4.981 4.460 -0.002 0.000 0.379 159 C C 0.573 175.648 174.990 0.141 0.000 1.275 159 C CA -0.201 58.844 59.018 0.045 0.000 2.056 159 C CB 0.300 27.967 27.740 -0.121 0.000 2.506 159 C HN 0.874 nan 8.230 nan 0.000 0.560 160 Q N 1.943 121.884 119.800 0.235 0.000 2.360 160 Q HA 0.246 4.585 4.340 -0.002 0.000 0.254 160 Q C -0.451 175.795 176.000 0.410 0.000 0.975 160 Q CA 0.051 56.031 55.803 0.296 0.000 0.912 160 Q CB 0.718 29.669 28.738 0.354 0.000 1.212 160 Q HN 0.809 nan 8.270 nan 0.000 0.452 161 T N 4.738 119.509 114.554 0.361 0.000 2.752 161 T HA 0.257 4.606 4.350 -0.002 0.000 0.295 161 T C -0.660 174.211 174.700 0.285 0.000 0.923 161 T CA 0.223 62.563 62.100 0.399 0.000 1.112 161 T CB -0.058 69.119 68.868 0.516 0.000 0.884 161 T HN 0.324 nan 8.240 nan 0.000 0.525 162 F N 2.253 122.315 119.950 0.187 0.000 2.482 162 F HA 0.458 4.984 4.527 -0.002 0.000 0.331 162 F C 0.166 176.030 175.800 0.107 0.000 1.115 162 F CA -1.218 56.868 58.000 0.143 0.000 0.955 162 F CB 1.272 40.337 39.000 0.108 0.000 1.136 162 F HN 0.334 nan 8.300 nan 0.000 0.452 163 L N 4.071 125.432 121.223 0.229 0.000 2.410 163 L HA 0.186 4.525 4.340 -0.002 0.000 0.273 163 L C 0.228 177.190 176.870 0.153 0.000 1.152 163 L CA -0.066 54.862 54.840 0.147 0.000 0.855 163 L CB 0.467 42.593 42.059 0.112 0.000 1.129 163 L HN 0.492 nan 8.230 nan 0.000 0.463 164 K N 2.708 123.163 120.400 0.091 0.000 2.273 164 K HA 0.051 4.370 4.320 -0.002 0.000 0.287 164 K C -0.517 176.110 176.600 0.044 0.000 1.089 164 K CA -0.553 55.776 56.287 0.071 0.000 0.909 164 K CB 0.342 32.867 32.500 0.043 0.000 1.123 164 K HN 0.389 nan 8.250 nan 0.000 0.473 165 D N 5.158 125.589 120.400 0.051 0.000 2.383 165 D HA 0.008 4.647 4.640 -0.002 0.000 0.245 165 D C -0.739 175.561 176.300 0.001 0.000 1.263 165 D CA 0.191 54.207 54.000 0.026 0.000 0.936 165 D CB 0.295 41.119 40.800 0.040 0.000 1.053 165 D HN 0.631 nan 8.370 nan 0.000 0.507 166 E N 2.397 122.583 120.200 -0.023 0.000 2.445 166 E HA 0.322 4.671 4.350 -0.002 0.000 0.279 166 E C -0.893 175.657 176.600 -0.085 0.000 1.018 166 E CA -0.984 55.391 56.400 -0.042 0.000 0.816 166 E CB 0.622 30.309 29.700 -0.021 0.000 1.356 166 E HN 0.020 nan 8.360 nan 0.000 0.462 167 I N 1.716 122.222 120.570 -0.107 0.000 2.441 167 I HA 0.304 4.473 4.170 -0.002 0.000 0.287 167 I C 0.413 176.533 176.117 0.003 0.000 1.049 167 I CA -0.014 61.198 61.300 -0.147 0.000 1.381 167 I CB 0.050 37.933 38.000 -0.194 0.000 1.409 167 I HN 0.514 nan 8.210 nan 0.000 0.523 168 R N 6.731 127.261 120.500 0.051 0.000 2.795 168 R HA 0.464 4.803 4.340 -0.002 0.000 0.275 168 R C -2.594 173.785 176.300 0.132 0.000 0.981 168 R CA -1.822 54.347 56.100 0.115 0.000 0.917 168 R CB 2.246 32.558 30.300 0.019 0.000 1.202 168 R HN 0.273 nan 8.270 nan 0.000 0.469 169 P HA -0.063 nan 4.420 nan 0.000 0.264 169 P C 0.706 177.874 177.300 -0.221 0.000 1.183 169 P CA 0.055 62.910 63.100 -0.408 0.000 0.763 169 P CB 0.527 32.021 31.700 -0.344 0.000 0.807 170 M N 1.959 121.415 119.600 -0.240 0.000 2.202 170 M HA -0.169 4.310 4.480 -0.002 0.000 0.262 170 M C 1.915 178.162 176.300 -0.088 0.000 1.063 170 M CA 1.773 57.008 55.300 -0.109 0.000 1.097 170 M CB -1.306 31.250 32.600 -0.075 0.000 1.382 170 M HN 0.531 nan 8.290 nan 0.000 0.413 171 E N 0.196 120.329 120.200 -0.112 0.000 2.110 171 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 171 E C 1.808 178.370 176.600 -0.063 0.000 0.988 171 E CA 1.154 57.507 56.400 -0.079 0.000 0.804 171 E CB 0.210 29.859 29.700 -0.085 0.000 0.745 171 E HN 0.477 nan 8.360 nan 0.000 0.458 172 K N -0.303 120.055 120.400 -0.070 0.000 2.186 172 K HA -0.021 4.298 4.320 -0.002 0.000 0.202 172 K C 2.063 178.637 176.600 -0.044 0.000 1.052 172 K CA 0.731 56.987 56.287 -0.052 0.000 0.965 172 K CB 0.296 32.767 32.500 -0.048 0.000 0.746 172 K HN 0.020 nan 8.250 nan 0.000 0.457 173 V N 1.264 121.152 119.914 -0.044 0.000 2.343 173 V HA -0.229 3.890 4.120 -0.002 0.000 0.247 173 V C 2.290 178.369 176.094 -0.026 0.000 1.051 173 V CA 1.680 63.961 62.300 -0.032 0.000 1.036 173 V CB -0.409 31.398 31.823 -0.028 0.000 0.654 173 V HN 0.226 nan 8.190 nan 0.000 0.451 174 R N 0.037 120.521 120.500 -0.027 0.000 2.115 174 R HA -0.030 4.309 4.340 -0.002 0.000 0.230 174 R C 2.122 178.409 176.300 -0.021 0.000 1.111 174 R CA 1.368 57.456 56.100 -0.020 0.000 0.976 174 R CB -0.412 29.875 30.300 -0.021 0.000 0.870 174 R HN 0.518 nan 8.270 nan 0.000 0.445 175 A N -0.902 121.901 122.820 -0.028 0.000 2.169 175 A HA 0.217 4.536 4.320 -0.002 0.000 0.212 175 A C 1.358 178.924 177.584 -0.030 0.000 1.153 175 A CA 0.759 52.779 52.037 -0.028 0.000 0.756 175 A CB -0.186 18.795 19.000 -0.032 0.000 0.813 175 A HN 0.465 nan 8.150 nan 0.000 0.471 176 G N -0.350 108.432 108.800 -0.031 0.000 2.137 176 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.237 176 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.237 176 G C 0.224 175.094 174.900 -0.050 0.000 1.002 176 G CA 0.386 45.465 45.100 -0.035 0.000 0.702 176 G HN 0.512 nan 8.290 nan 0.000 0.515 177 K N 1.590 121.960 120.400 -0.050 0.000 3.000 177 K HA 0.195 4.514 4.320 -0.002 0.000 0.265 177 K C 0.490 177.053 176.600 -0.061 0.000 1.260 177 K CA 0.102 56.352 56.287 -0.061 0.000 1.209 177 K CB -0.114 32.355 32.500 -0.052 0.000 1.484 177 K HN 0.318 nan 8.250 nan 0.000 0.283 178 T N 1.743 116.256 114.554 -0.068 0.000 2.870 178 T HA 0.112 4.461 4.350 -0.002 0.000 0.300 178 T C 0.641 175.292 174.700 -0.082 0.000 0.989 178 T CA -0.245 61.819 62.100 -0.061 0.000 1.139 178 T CB 0.757 69.594 68.868 -0.050 0.000 0.920 178 T HN 0.285 nan 8.240 nan 0.000 0.537 179 R N 1.720 122.187 120.500 -0.055 0.000 2.637 179 R HA 0.522 4.861 4.340 -0.002 0.000 0.269 179 R C -0.476 175.793 176.300 -0.051 0.000 1.089 179 R CA -0.631 55.435 56.100 -0.056 0.000 1.177 179 R CB 0.501 30.788 30.300 -0.023 0.000 1.091 179 R HN 0.403 nan 8.270 nan 0.000 0.540 180 I N 0.533 121.070 120.570 -0.055 0.000 2.608 180 I HA 0.208 4.377 4.170 -0.002 0.000 0.295 180 I C -1.009 175.140 176.117 0.055 0.000 1.049 180 I CA -0.672 60.612 61.300 -0.026 0.000 1.063 180 I CB 2.398 40.302 38.000 -0.160 0.000 1.248 180 I HN 0.183 nan 8.210 nan 0.000 0.424 181 V N 5.395 125.389 119.914 0.134 0.000 2.357 181 V HA 0.374 4.493 4.120 -0.002 0.000 0.284 181 V C -0.894 175.340 176.094 0.234 0.000 1.018 181 V CA -0.841 61.554 62.300 0.159 0.000 0.841 181 V CB 1.393 33.293 31.823 0.128 0.000 0.991 181 V HN 0.553 nan 8.190 nan 0.000 0.437 182 D N 4.493 125.027 120.400 0.223 0.000 2.453 182 D HA 0.158 4.797 4.640 -0.002 0.000 0.223 182 D C -0.075 176.358 176.300 0.221 0.000 1.183 182 D CA -0.012 54.159 54.000 0.285 0.000 0.933 182 D CB 1.754 42.753 40.800 0.333 0.000 1.038 182 D HN 0.227 nan 8.370 nan 0.000 0.513 183 V N 3.776 123.840 119.914 0.249 0.000 2.415 183 V HA 0.026 4.145 4.120 -0.002 0.000 0.267 183 V C 0.572 176.767 176.094 0.169 0.000 1.042 183 V CA -0.358 62.038 62.300 0.162 0.000 1.000 183 V CB 0.509 32.392 31.823 0.100 0.000 1.015 183 V HN 0.290 nan 8.190 nan 0.000 0.478 184 L N 9.140 130.429 121.223 0.109 0.000 2.399 184 L HA 0.489 4.828 4.340 -0.002 0.000 0.266 184 L C -1.902 175.035 176.870 0.112 0.000 1.114 184 L CA -1.593 53.284 54.840 0.061 0.000 0.804 184 L CB 0.801 42.801 42.059 -0.099 0.000 1.146 184 L HN 0.409 nan 8.230 nan 0.000 0.451 185 P HA -0.063 nan 4.420 nan 0.000 0.265 185 P C 0.917 178.371 177.300 0.257 0.000 1.193 185 P CA 0.129 63.407 63.100 0.297 0.000 0.765 185 P CB 0.805 32.727 31.700 0.371 0.000 0.823 186 V N 3.061 123.138 119.914 0.271 0.000 2.469 186 V HA -0.239 3.880 4.120 -0.002 0.000 0.251 186 V C 2.332 178.480 176.094 0.089 0.000 1.064 186 V CA 2.409 64.793 62.300 0.140 0.000 1.066 186 V CB -0.934 30.936 31.823 0.077 0.000 0.667 186 V HN 0.674 nan 8.190 nan 0.000 0.461 187 E N -0.876 119.390 120.200 0.111 0.000 2.152 187 E HA -0.295 4.054 4.350 -0.002 0.000 0.192 187 E C 2.123 178.717 176.600 -0.011 0.000 0.983 187 E CA 1.657 58.070 56.400 0.021 0.000 0.818 187 E CB -0.893 28.817 29.700 0.017 0.000 0.758 187 E HN 0.803 nan 8.360 nan 0.000 0.467 188 H N 1.428 120.448 119.070 -0.083 0.000 2.357 188 H HA 0.035 4.590 4.556 -0.002 0.000 0.301 188 H C 2.181 177.466 175.328 -0.071 0.000 1.082 188 H CA 1.442 57.397 56.048 -0.155 0.000 1.342 188 H CB 0.020 29.589 29.762 -0.322 0.000 1.389 188 H HN 0.176 nan 8.280 nan 0.000 0.511 189 I N 0.394 121.051 120.570 0.145 0.000 2.226 189 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 189 I C 2.887 179.030 176.117 0.044 0.000 1.100 189 I CA 0.681 62.044 61.300 0.104 0.000 1.374 189 I CB -0.256 37.803 38.000 0.099 0.000 1.057 189 I HN 0.181 nan 8.210 nan 0.000 0.413 190 L N -0.430 120.811 121.223 0.030 0.000 2.017 190 L HA -0.289 4.050 4.340 -0.002 0.000 0.208 190 L C 2.674 179.549 176.870 0.007 0.000 1.073 190 L CA 1.680 56.524 54.840 0.006 0.000 0.745 190 L CB -0.409 41.638 42.059 -0.019 0.000 0.894 190 L HN 0.216 nan 8.230 nan 0.000 0.432 191 Y N 0.227 120.440 120.300 -0.145 0.000 2.293 191 Y HA -0.238 4.311 4.550 -0.002 0.000 0.291 191 Y C 2.524 178.324 175.900 -0.167 0.000 1.137 191 Y CA 2.007 60.004 58.100 -0.172 0.000 1.202 191 Y CB -0.422 37.900 38.460 -0.231 0.000 0.990 191 Y HN 0.168 nan 8.280 nan 0.000 0.537 192 T N 0.046 114.506 114.554 -0.156 0.000 2.746 192 T HA -0.158 4.191 4.350 -0.002 0.000 0.267 192 T C 1.917 176.536 174.700 -0.135 0.000 1.039 192 T CA 1.627 63.613 62.100 -0.190 0.000 1.142 192 T CB -0.176 68.623 68.868 -0.115 0.000 0.866 192 T HN 0.300 nan 8.240 nan 0.000 0.444 193 R N 0.348 120.806 120.500 -0.070 0.000 2.115 193 R HA 0.102 4.441 4.340 -0.002 0.000 0.230 193 R C 2.513 178.781 176.300 -0.053 0.000 1.111 193 R CA 1.149 57.235 56.100 -0.023 0.000 0.976 193 R CB -0.311 29.993 30.300 0.007 0.000 0.870 193 R HN 0.399 nan 8.270 nan 0.000 0.445 194 M N -0.502 119.018 119.600 -0.133 0.000 2.132 194 M HA -0.146 4.333 4.480 -0.002 0.000 0.263 194 M C 2.071 178.249 176.300 -0.205 0.000 1.065 194 M CA 1.442 56.636 55.300 -0.176 0.000 1.122 194 M CB -0.021 32.424 32.600 -0.259 0.000 1.365 194 M HN 0.093 nan 8.290 nan 0.000 0.411 195 M N -0.270 119.148 119.600 -0.304 0.000 2.236 195 M HA 0.033 4.512 4.480 -0.002 0.000 0.266 195 M C 1.911 178.238 176.300 0.045 0.000 1.070 195 M CA 1.496 56.667 55.300 -0.216 0.000 1.137 195 M CB -0.527 31.863 32.600 -0.351 0.000 1.378 195 M HN 0.403 nan 8.290 nan 0.000 0.426 196 I N -4.987 115.616 120.570 0.056 0.000 4.310 196 I HA 0.398 4.567 4.170 -0.002 0.000 0.328 196 I C 1.563 177.864 176.117 0.307 0.000 1.406 196 I CA 0.037 61.501 61.300 0.272 0.000 1.174 196 I CB -0.488 37.587 38.000 0.124 0.000 1.279 196 I HN 0.032 nan 8.210 nan 0.000 0.471 197 G N 1.799 110.697 108.800 0.163 0.000 2.422 197 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.218 197 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.218 197 G C 1.668 176.654 174.900 0.143 0.000 1.146 197 G CA 0.988 46.169 45.100 0.136 0.000 0.769 197 G HN 0.349 nan 8.290 nan 0.000 0.547 198 R N -0.347 120.241 120.500 0.147 0.000 2.073 198 R HA -0.039 4.300 4.340 -0.002 0.000 0.234 198 R C 2.187 178.573 176.300 0.144 0.000 1.134 198 R CA 1.440 57.608 56.100 0.113 0.000 0.952 198 R CB -0.726 29.620 30.300 0.077 0.000 0.850 198 R HN 0.357 nan 8.270 nan 0.000 0.433 199 F N 0.066 120.080 119.950 0.107 0.000 2.095 199 F HA -0.271 4.255 4.527 -0.002 0.000 0.298 199 F C 2.028 177.872 175.800 0.074 0.000 1.104 199 F CA 1.662 59.759 58.000 0.161 0.000 1.232 199 F CB -0.703 38.585 39.000 0.480 0.000 0.987 199 F HN 0.060 nan 8.300 nan 0.000 0.475 200 C N 0.789 120.117 119.300 0.047 0.000 2.413 200 C HA -0.132 4.327 4.460 -0.002 0.000 0.276 200 C C 3.193 177.915 174.990 -0.446 0.000 1.248 200 C CA 1.215 60.094 59.018 -0.231 0.000 1.742 200 C CB -1.903 25.853 27.740 0.027 0.000 2.017 200 C HN 0.675 nan 8.230 nan 0.000 0.481 201 A N -0.468 122.279 122.820 -0.121 0.000 1.902 201 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 201 A C 2.182 179.718 177.584 -0.081 0.000 1.181 201 A CA 1.531 53.567 52.037 -0.001 0.000 0.623 201 A CB -0.530 18.508 19.000 0.062 0.000 0.818 201 A HN 0.617 nan 8.150 nan 0.000 0.443 202 Q N -0.886 118.827 119.800 -0.145 0.000 2.124 202 Q HA -0.098 4.241 4.340 -0.002 0.000 0.202 202 Q C 2.148 178.014 176.000 -0.224 0.000 0.977 202 Q CA 1.452 57.165 55.803 -0.150 0.000 0.850 202 Q CB -0.360 28.300 28.738 -0.131 0.000 0.901 202 Q HN 0.762 nan 8.270 nan 0.000 0.429 203 M N -0.907 118.440 119.600 -0.422 0.000 2.175 203 M HA -0.178 4.301 4.480 -0.002 0.000 0.264 203 M C 1.819 178.002 176.300 -0.196 0.000 1.063 203 M CA 1.372 56.435 55.300 -0.396 0.000 1.119 203 M CB -0.276 31.973 32.600 -0.585 0.000 1.377 203 M HN 0.364 nan 8.290 nan 0.000 0.415 204 H N -1.270 117.750 119.070 -0.083 0.000 2.353 204 H HA -0.087 4.468 4.556 -0.002 0.000 0.300 204 H C 2.274 177.604 175.328 0.003 0.000 1.090 204 H CA 1.557 57.594 56.048 -0.019 0.000 1.327 204 H CB -0.053 29.708 29.762 -0.002 0.000 1.383 204 H HN 0.320 nan 8.280 nan 0.000 0.508 205 S N 0.274 116.032 115.700 0.096 0.000 2.402 205 S HA -0.081 4.388 4.470 -0.002 0.000 0.229 205 S C 1.368 175.990 174.600 0.037 0.000 1.021 205 S CA 0.841 59.075 58.200 0.057 0.000 0.974 205 S CB 0.003 63.219 63.200 0.028 0.000 0.800 205 S HN 0.470 nan 8.310 nan 0.000 0.484 206 N N 2.286 120.989 118.700 0.007 0.000 2.321 206 N HA 0.091 4.830 4.740 -0.002 0.000 0.242 206 N C -0.597 174.928 175.510 0.025 0.000 1.141 206 N CA -0.150 52.900 53.050 -0.000 0.000 0.864 206 N CB 0.103 38.563 38.487 -0.044 0.000 1.100 206 N HN 0.555 nan 8.380 nan 0.000 0.510 207 N N 0.610 119.358 118.700 0.080 0.000 2.395 207 N HA 0.296 5.035 4.740 -0.002 0.000 0.246 207 N C 0.501 176.126 175.510 0.192 0.000 1.246 207 N CA 0.324 53.458 53.050 0.141 0.000 0.879 207 N CB 0.814 39.439 38.487 0.229 0.000 1.098 207 N HN 0.079 nan 8.380 nan 0.000 0.444 208 G N 0.369 109.263 108.800 0.158 0.000 2.368 208 G HA2 0.090 4.050 3.960 -0.002 0.000 0.302 208 G HA3 0.090 4.050 3.960 -0.002 0.000 0.302 208 G C -2.525 172.325 174.900 -0.082 0.000 1.329 208 G CA -0.730 44.445 45.100 0.125 0.000 0.935 208 G HN 0.381 nan 8.290 nan 0.000 0.590 209 P HA -0.086 nan 4.420 nan 0.000 0.218 209 P C 1.683 178.865 177.300 -0.197 0.000 1.148 209 P CA 1.589 64.485 63.100 -0.339 0.000 0.822 209 P CB 0.180 31.348 31.700 -0.887 0.000 0.784 210 Q N -0.024 119.681 119.800 -0.158 0.000 2.135 210 Q HA -0.149 4.190 4.340 -0.002 0.000 0.204 210 Q C 1.762 177.727 176.000 -0.059 0.000 0.981 210 Q CA 1.430 57.175 55.803 -0.096 0.000 0.856 210 Q CB -0.429 28.262 28.738 -0.077 0.000 0.902 210 Q HN 0.337 nan 8.270 nan 0.000 0.425 211 I N -5.253 115.294 120.570 -0.038 0.000 3.956 211 I HA 0.454 4.623 4.170 -0.002 0.000 0.333 211 I C 1.000 177.204 176.117 0.145 0.000 1.302 211 I CA 0.407 61.708 61.300 0.002 0.000 1.122 211 I CB 0.420 38.383 38.000 -0.061 0.000 1.013 211 I HN 0.172 nan 8.210 nan 0.000 0.405 212 G N 1.737 110.582 108.800 0.075 0.000 2.179 212 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.257 212 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.257 212 G C 0.162 175.105 174.900 0.071 0.000 1.010 212 G CA 0.530 45.677 45.100 0.079 0.000 0.736 212 G HN 0.636 nan 8.290 nan 0.000 0.513 213 S N -1.076 114.657 115.700 0.055 0.000 2.532 213 S HA 0.772 5.241 4.470 -0.002 0.000 0.299 213 S C 0.696 175.351 174.600 0.090 0.000 1.105 213 S CA 0.530 58.769 58.200 0.066 0.000 1.018 213 S CB 1.648 64.876 63.200 0.047 0.000 1.021 213 S HN 1.540 nan 8.310 nan 0.000 0.483 214 A N 3.984 126.907 122.820 0.171 0.000 2.390 214 A HA 0.420 4.739 4.320 -0.002 0.000 0.232 214 A C 0.243 178.007 177.584 0.300 0.000 1.233 214 A CA -0.062 52.190 52.037 0.359 0.000 0.907 214 A CB -0.015 19.369 19.000 0.641 0.000 0.967 214 A HN 0.693 nan 8.150 nan 0.000 0.512 215 V N 0.767 120.641 119.914 -0.067 0.000 2.493 215 V HA 0.401 4.520 4.120 -0.002 0.000 0.292 215 V C 1.545 177.744 176.094 0.174 0.000 1.016 215 V CA 1.349 63.496 62.300 -0.254 0.000 1.097 215 V CB -0.074 31.560 31.823 -0.316 0.000 0.947 215 V HN 1.111 nan 8.190 nan 0.000 0.479 216 G N 3.029 111.940 108.800 0.185 0.000 2.157 216 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.239 216 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.239 216 G C 0.360 175.372 174.900 0.187 0.000 0.982 216 G CA -0.088 45.084 45.100 0.120 0.000 0.650 216 G HN 1.292 nan 8.290 nan 0.000 0.527 217 C N -0.442 119.038 119.300 0.300 0.000 2.500 217 C HA 0.816 5.275 4.460 -0.002 0.000 0.367 217 C C 0.438 175.553 174.990 0.209 0.000 1.283 217 C CA -0.831 58.375 59.018 0.313 0.000 2.456 217 C CB 1.413 29.493 27.740 0.565 0.000 2.457 217 C HN 0.575 nan 8.230 nan 0.000 0.632 218 N N 1.608 120.392 118.700 0.140 0.000 2.626 218 N HA 0.408 5.147 4.740 -0.002 0.000 0.249 218 N C -1.891 173.656 175.510 0.061 0.000 1.021 218 N CA -2.237 50.856 53.050 0.072 0.000 0.886 218 N CB 1.245 39.754 38.487 0.036 0.000 1.149 218 N HN 0.402 nan 8.380 nan 0.000 0.517 219 P HA -0.117 nan 4.420 nan 0.000 0.217 219 P C 0.518 177.742 177.300 -0.127 0.000 1.148 219 P CA 1.047 64.066 63.100 -0.136 0.000 0.828 219 P CB 0.444 31.757 31.700 -0.645 0.000 0.783 220 D N -1.074 119.299 120.400 -0.045 0.000 2.104 220 D HA -0.135 4.504 4.640 -0.002 0.000 0.194 220 D C 1.823 178.255 176.300 0.221 0.000 0.994 220 D CA 1.571 55.662 54.000 0.152 0.000 0.830 220 D CB -0.492 40.447 40.800 0.233 0.000 0.959 220 D HN 0.130 nan 8.370 nan 0.000 0.452 221 V N -2.675 117.281 119.914 0.070 0.000 3.125 221 V HA 0.111 4.230 4.120 -0.002 0.000 0.249 221 V C 1.207 177.273 176.094 -0.047 0.000 1.113 221 V CA 0.879 63.160 62.300 -0.032 0.000 1.106 221 V CB 0.109 31.885 31.823 -0.078 0.000 0.768 221 V HN -0.145 nan 8.190 nan 0.000 0.468 222 D N -0.796 119.580 120.400 -0.040 0.000 2.346 222 D HA -0.016 4.623 4.640 -0.002 0.000 0.206 222 D C 1.779 177.920 176.300 -0.265 0.000 1.001 222 D CA 0.554 54.378 54.000 -0.294 0.000 0.871 222 D CB -0.115 40.390 40.800 -0.493 0.000 0.943 222 D HN 0.625 nan 8.370 nan 0.000 0.518 223 W N 1.424 122.623 121.300 -0.168 0.000 2.374 223 W HA -0.209 4.450 4.660 -0.002 0.000 0.288 223 W C 2.268 178.928 176.519 0.234 0.000 1.218 223 W CA 0.644 58.037 57.345 0.079 0.000 1.245 223 W CB 0.248 29.720 29.460 0.019 0.000 1.126 223 W HN 0.056 nan 8.180 nan 0.000 0.545 224 Q N 0.998 121.003 119.800 0.343 0.000 2.079 224 Q HA -0.214 4.125 4.340 -0.002 0.000 0.200 224 Q C 2.176 178.294 176.000 0.197 0.000 0.974 224 Q CA 1.897 57.894 55.803 0.323 0.000 0.840 224 Q CB -0.659 28.143 28.738 0.108 0.000 0.898 224 Q HN 0.130 nan 8.270 nan 0.000 0.430 225 R N -1.171 119.356 120.500 0.045 0.000 2.066 225 R HA -0.111 4.228 4.340 -0.002 0.000 0.232 225 R C 1.856 178.279 176.300 0.206 0.000 1.131 225 R CA 1.612 57.740 56.100 0.047 0.000 0.955 225 R CB -0.306 29.948 30.300 -0.077 0.000 0.851 225 R HN 0.283 nan 8.270 nan 0.000 0.432 226 F N 0.015 120.041 119.950 0.126 0.000 2.113 226 F HA 0.086 4.612 4.527 -0.001 0.000 0.297 226 F C 2.473 178.302 175.800 0.048 0.000 1.103 226 F CA 1.150 59.222 58.000 0.120 0.000 1.248 226 F CB -1.425 37.638 39.000 0.105 0.000 0.999 226 F HN 0.206 nan 8.300 nan 0.000 0.475 227 G N -0.265 108.576 108.800 0.069 0.000 2.418 227 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.217 227 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.217 227 G C 1.675 176.269 174.900 -0.510 0.000 1.158 227 G CA 1.749 46.490 45.100 -0.598 0.000 0.771 227 G HN 0.426 nan 8.290 nan 0.000 0.545 228 T N -1.934 112.575 114.554 -0.074 0.000 2.915 228 T HA -0.103 4.246 4.350 -0.002 0.000 0.269 228 T C 2.026 176.787 174.700 0.102 0.000 1.071 228 T CA 1.591 63.783 62.100 0.154 0.000 1.132 228 T CB -0.376 68.645 68.868 0.256 0.000 0.878 228 T HN 0.482 nan 8.240 nan 0.000 0.479 229 H N 0.683 119.753 119.070 -0.000 0.000 2.299 229 H HA 0.093 4.648 4.556 -0.002 0.000 0.302 229 H C 1.587 176.878 175.328 -0.062 0.000 1.078 229 H CA 1.517 57.522 56.048 -0.071 0.000 1.323 229 H CB -0.656 28.992 29.762 -0.190 0.000 1.381 229 H HN 0.409 nan 8.280 nan 0.000 0.498 230 F N 0.235 120.139 119.950 -0.077 0.000 2.365 230 F HA 0.045 4.571 4.527 -0.001 0.000 0.300 230 F C 2.616 178.371 175.800 -0.075 0.000 1.090 230 F CA 0.641 58.554 58.000 -0.145 0.000 1.408 230 F CB -0.283 38.525 39.000 -0.321 0.000 1.060 230 F HN 0.347 nan 8.300 nan 0.000 0.534 231 A N -0.381 122.469 122.820 0.050 0.000 2.121 231 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 231 A C 2.000 179.592 177.584 0.013 0.000 1.154 231 A CA 1.118 53.187 52.037 0.053 0.000 0.679 231 A CB -0.563 18.514 19.000 0.128 0.000 0.795 231 A HN 0.455 nan 8.150 nan 0.000 0.458 232 Q N -1.705 118.057 119.800 -0.064 0.000 2.435 232 Q HA 0.031 4.370 4.340 -0.002 0.000 0.207 232 Q C -0.630 175.145 176.000 -0.376 0.000 0.956 232 Q CA 0.333 55.982 55.803 -0.258 0.000 0.917 232 Q CB 0.063 28.532 28.738 -0.449 0.000 0.997 232 Q HN 0.780 nan 8.270 nan 0.000 0.497 233 Y N -0.644 119.575 120.300 -0.134 0.000 2.387 233 Y HA 0.250 4.799 4.550 -0.002 0.000 0.330 233 Y C 1.192 177.031 175.900 -0.101 0.000 1.133 233 Y CA -0.847 57.185 58.100 -0.113 0.000 1.152 233 Y CB 0.913 39.315 38.460 -0.096 0.000 1.215 233 Y HN -0.206 nan 8.280 nan 0.000 0.466 234 R N 0.680 121.207 120.500 0.046 0.000 2.075 234 R HA -0.036 4.303 4.340 -0.002 0.000 0.232 234 R C -0.376 175.876 176.300 -0.081 0.000 1.126 234 R CA 1.049 57.136 56.100 -0.020 0.000 0.963 234 R CB -0.035 30.254 30.300 -0.018 0.000 0.858 234 R HN 0.588 nan 8.270 nan 0.000 0.435 235 N N 0.288 118.897 118.700 -0.151 0.000 2.284 235 N HA 0.295 5.034 4.740 -0.002 0.000 0.300 235 N C -1.308 173.794 175.510 -0.680 0.000 1.047 235 N CA -0.338 52.413 53.050 -0.498 0.000 0.821 235 N CB 2.941 40.991 38.487 -0.730 0.000 1.337 235 N HN -0.203 nan 8.380 nan 0.000 0.482 236 V N 1.744 121.227 119.914 -0.719 0.000 2.588 236 V HA 0.499 4.618 4.120 -0.002 0.000 0.304 236 V C -0.812 174.905 176.094 -0.629 0.000 1.042 236 V CA -0.835 61.153 62.300 -0.520 0.000 0.877 236 V CB 2.328 33.993 31.823 -0.263 0.000 0.996 236 V HN 0.540 nan 8.190 nan 0.000 0.425 237 W N 1.679 122.833 121.300 -0.243 0.000 2.587 237 W HA 0.437 5.096 4.660 -0.002 0.000 0.324 237 W C -0.654 175.681 176.519 -0.308 0.000 1.040 237 W CA -0.608 56.528 57.345 -0.348 0.000 1.222 237 W CB 2.059 31.064 29.460 -0.759 0.000 1.381 237 W HN 0.489 nan 8.180 nan 0.000 0.483 238 D N 2.732 123.121 120.400 -0.018 0.000 2.443 238 D HA 0.344 4.983 4.640 -0.002 0.000 0.221 238 D C -0.832 175.475 176.300 0.013 0.000 1.097 238 D CA -0.122 53.856 54.000 -0.036 0.000 0.865 238 D CB 1.272 42.046 40.800 -0.043 0.000 1.034 238 D HN -0.085 nan 8.370 nan 0.000 0.511 239 V N 3.848 123.747 119.914 -0.024 0.000 2.398 239 V HA 0.325 4.444 4.120 -0.002 0.000 0.286 239 V C -0.028 175.990 176.094 -0.126 0.000 1.026 239 V CA -0.844 61.429 62.300 -0.045 0.000 0.868 239 V CB 1.820 33.518 31.823 -0.209 0.000 0.982 239 V HN 0.368 nan 8.190 nan 0.000 0.443 240 D N 2.783 123.101 120.400 -0.137 0.000 2.192 240 D HA 0.535 5.174 4.640 -0.002 0.000 0.246 240 D C -0.836 175.346 176.300 -0.196 0.000 1.042 240 D CA -0.032 53.902 54.000 -0.111 0.000 0.847 240 D CB 1.580 42.347 40.800 -0.054 0.000 1.186 240 D HN 0.415 nan 8.370 nan 0.000 0.461 241 Y N -0.007 120.292 120.300 -0.001 0.000 2.457 241 Y HA 0.380 4.929 4.550 -0.002 0.000 0.333 241 Y C 0.761 176.696 175.900 0.058 0.000 1.119 241 Y CA -0.842 57.291 58.100 0.055 0.000 1.143 241 Y CB 1.583 40.136 38.460 0.155 0.000 1.230 241 Y HN 0.176 nan 8.280 nan 0.000 0.469 242 S N 0.947 116.791 115.700 0.240 0.000 2.474 242 S HA 0.620 5.089 4.470 -0.002 0.000 0.321 242 S C 0.057 174.734 174.600 0.128 0.000 1.080 242 S CA -0.378 57.904 58.200 0.137 0.000 1.106 242 S CB 0.886 64.129 63.200 0.071 0.000 0.984 242 S HN 1.449 nan 8.310 nan 0.000 0.464 243 A N 2.267 125.145 122.820 0.097 0.000 2.667 243 A HA -0.211 4.108 4.320 -0.002 0.000 0.298 243 A C 0.567 178.167 177.584 0.027 0.000 1.483 243 A CA 0.681 52.740 52.037 0.038 0.000 0.738 243 A CB -2.682 16.300 19.000 -0.029 0.000 1.067 243 A HN 1.357 nan 8.150 nan 0.000 0.451 244 F N 0.906 120.802 119.950 -0.090 0.000 2.043 244 F HA -0.209 4.317 4.527 -0.002 0.000 0.297 244 F C 1.766 177.263 175.800 -0.505 0.000 1.121 244 F CA 2.892 60.738 58.000 -0.257 0.000 1.199 244 F CB -0.184 38.686 39.000 -0.216 0.000 0.968 244 F HN 0.517 nan 8.300 nan 0.000 0.478 245 D N 0.249 120.540 120.400 -0.181 0.000 2.123 245 D HA -0.175 4.464 4.640 -0.002 0.000 0.196 245 D C 2.292 178.469 176.300 -0.206 0.000 0.992 245 D CA 1.672 55.569 54.000 -0.172 0.000 0.833 245 D CB -0.727 40.136 40.800 0.105 0.000 0.954 245 D HN 0.382 nan 8.370 nan 0.000 0.455 246 A N 0.472 123.200 122.820 -0.154 0.000 1.968 246 A HA -0.103 4.216 4.320 -0.002 0.000 0.217 246 A C 1.740 179.267 177.584 -0.095 0.000 1.169 246 A CA 0.999 52.982 52.037 -0.090 0.000 0.638 246 A CB -0.207 18.677 19.000 -0.194 0.000 0.812 246 A HN 0.105 nan 8.150 nan 0.000 0.446 247 N N 0.193 118.757 118.700 -0.228 0.000 2.398 247 N HA -0.011 4.728 4.740 -0.002 0.000 0.188 247 N C -0.502 174.886 175.510 -0.203 0.000 1.122 247 N CA 0.133 53.072 53.050 -0.185 0.000 0.866 247 N CB -0.170 38.227 38.487 -0.149 0.000 0.970 247 N HN 0.467 nan 8.380 nan 0.000 0.462 248 H N 0.989 119.976 119.070 -0.138 0.000 3.082 248 H HA 0.014 4.569 4.556 -0.001 0.000 0.275 248 H C 0.981 176.249 175.328 -0.100 0.000 1.032 248 H CA -0.499 55.473 56.048 -0.128 0.000 1.477 248 H CB -0.116 29.561 29.762 -0.141 0.000 1.520 248 H HN 0.220 nan 8.280 nan 0.000 0.521 249 C N 2.348 121.637 119.300 -0.018 0.000 2.595 249 C HA 0.206 4.665 4.460 -0.002 0.000 0.384 249 C C 2.266 177.203 174.990 -0.088 0.000 1.289 249 C CA -0.168 58.808 59.018 -0.070 0.000 2.372 249 C CB 0.478 28.142 27.740 -0.127 0.000 2.593 249 C HN 0.890 nan 8.230 nan 0.000 0.639 250 S N 0.755 116.416 115.700 -0.066 0.000 2.370 250 S HA -0.213 4.256 4.470 -0.002 0.000 0.226 250 S C 1.162 175.703 174.600 -0.099 0.000 1.033 250 S CA 2.054 60.221 58.200 -0.056 0.000 1.011 250 S CB -0.623 62.560 63.200 -0.028 0.000 0.852 250 S HN 0.882 nan 8.310 nan 0.000 0.457 251 D N 2.595 122.914 120.400 -0.135 0.000 2.104 251 D HA -0.024 4.615 4.640 -0.002 0.000 0.194 251 D C 2.378 178.503 176.300 -0.292 0.000 0.994 251 D CA 1.625 55.522 54.000 -0.172 0.000 0.830 251 D CB -0.816 39.874 40.800 -0.183 0.000 0.959 251 D HN 0.575 nan 8.370 nan 0.000 0.452 252 A N 0.744 123.286 122.820 -0.464 0.000 1.902 252 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 252 A C 2.326 179.697 177.584 -0.354 0.000 1.181 252 A CA 1.458 53.039 52.037 -0.761 0.000 0.623 252 A CB -0.557 18.015 19.000 -0.714 0.000 0.818 252 A HN 0.142 nan 8.150 nan 0.000 0.443 253 M N -0.454 118.952 119.600 -0.325 0.000 2.067 253 M HA -0.162 4.317 4.480 -0.002 0.000 0.260 253 M C 1.978 177.939 176.300 -0.566 0.000 1.069 253 M CA 1.500 56.487 55.300 -0.521 0.000 1.117 253 M CB -0.577 31.830 32.600 -0.322 0.000 1.334 253 M HN 0.398 nan 8.290 nan 0.000 0.407 254 N N 0.858 119.449 118.700 -0.182 0.000 2.069 254 N HA -0.117 4.622 4.740 -0.002 0.000 0.191 254 N C 1.680 177.221 175.510 0.053 0.000 1.031 254 N CA 1.508 54.569 53.050 0.019 0.000 0.852 254 N CB -0.454 38.062 38.487 0.049 0.000 1.018 254 N HN 0.369 nan 8.380 nan 0.000 0.423 255 I N 0.885 121.477 120.570 0.038 0.000 2.226 255 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 255 I C 2.556 178.778 176.117 0.174 0.000 1.100 255 I CA 0.808 62.198 61.300 0.150 0.000 1.374 255 I CB -0.197 37.954 38.000 0.251 0.000 1.057 255 I HN 0.156 nan 8.210 nan 0.000 0.413 256 M N 0.807 120.487 119.600 0.135 0.000 2.080 256 M HA -0.247 4.232 4.480 -0.002 0.000 0.260 256 M C 2.345 178.736 176.300 0.152 0.000 1.068 256 M CA 2.254 57.594 55.300 0.066 0.000 1.109 256 M CB -0.580 31.976 32.600 -0.074 0.000 1.342 256 M HN 0.105 nan 8.290 nan 0.000 0.405 257 F N 1.055 121.119 119.950 0.190 0.000 2.171 257 F HA -0.164 4.362 4.527 -0.001 0.000 0.300 257 F C 2.380 178.306 175.800 0.210 0.000 1.090 257 F CA 1.367 59.510 58.000 0.239 0.000 1.293 257 F CB -1.280 37.781 39.000 0.101 0.000 1.013 257 F HN 0.322 nan 8.300 nan 0.000 0.486 258 E N -0.344 120.052 120.200 0.326 0.000 2.106 258 E HA -0.161 4.188 4.350 -0.002 0.000 0.192 258 E C 2.062 178.783 176.600 0.202 0.000 0.984 258 E CA 1.139 57.677 56.400 0.230 0.000 0.806 258 E CB -0.015 29.792 29.700 0.179 0.000 0.750 258 E HN 0.290 nan 8.360 nan 0.000 0.458 259 E N -0.121 120.191 120.200 0.187 0.000 2.140 259 E HA -0.033 4.316 4.350 -0.002 0.000 0.191 259 E C 2.204 178.912 176.600 0.178 0.000 0.973 259 E CA 0.431 56.937 56.400 0.177 0.000 0.829 259 E CB 0.169 29.947 29.700 0.130 0.000 0.781 259 E HN 0.103 nan 8.360 nan 0.000 0.466 260 V N 0.231 120.161 119.914 0.027 0.000 2.446 260 V HA -0.089 4.030 4.120 -0.002 0.000 0.244 260 V C 1.121 176.943 176.094 -0.453 0.000 1.039 260 V CA 1.114 63.238 62.300 -0.294 0.000 1.045 260 V CB -0.323 31.103 31.823 -0.661 0.000 0.681 260 V HN 0.090 nan 8.190 nan 0.000 0.459 261 F N 0.931 120.785 119.950 -0.160 0.000 2.986 261 F HA 0.390 4.916 4.527 -0.002 0.000 0.297 261 F C 1.008 176.714 175.800 -0.157 0.000 1.210 261 F CA -0.487 57.142 58.000 -0.618 0.000 1.346 261 F CB -0.395 38.130 39.000 -0.790 0.000 1.007 261 F HN -0.055 nan 8.300 nan 0.000 0.512 262 R N -0.144 120.524 120.500 0.281 0.000 2.539 262 R HA 0.135 4.474 4.340 -0.002 0.000 0.275 262 R C 1.668 178.120 176.300 0.252 0.000 1.077 262 R CA 0.492 56.731 56.100 0.231 0.000 1.097 262 R CB 0.643 31.012 30.300 0.116 0.000 1.018 262 R HN 0.343 nan 8.270 nan 0.000 0.483 263 T N -1.468 113.163 114.554 0.128 0.000 2.881 263 T HA -0.196 4.154 4.350 -0.002 0.000 0.270 263 T C 1.351 176.043 174.700 -0.014 0.000 1.068 263 T CA 1.538 63.692 62.100 0.089 0.000 1.131 263 T CB -0.233 68.649 68.868 0.023 0.000 0.871 263 T HN 0.789 nan 8.240 nan 0.000 0.479 264 E N 0.323 120.434 120.200 -0.148 0.000 2.409 264 E HA -0.049 4.300 4.350 -0.002 0.000 0.198 264 E C 0.826 177.198 176.600 -0.380 0.000 1.024 264 E CA 0.566 56.787 56.400 -0.298 0.000 0.861 264 E CB -0.537 28.912 29.700 -0.418 0.000 0.788 264 E HN 0.579 nan 8.360 nan 0.000 0.521 265 F N 0.377 120.286 119.950 -0.069 0.000 2.693 265 F HA 0.395 4.921 4.527 -0.002 0.000 0.303 265 F C 1.565 177.193 175.800 -0.287 0.000 1.097 265 F CA 0.182 58.047 58.000 -0.224 0.000 1.330 265 F CB 1.035 39.744 39.000 -0.486 0.000 1.067 265 F HN 0.206 nan 8.300 nan 0.000 0.565 266 G N -0.581 108.185 108.800 -0.058 0.000 2.179 266 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.220 266 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.220 266 G C 0.203 175.000 174.900 -0.172 0.000 0.990 266 G CA -0.669 44.340 45.100 -0.151 0.000 0.646 266 G HN 0.174 nan 8.290 nan 0.000 0.517 267 F N 1.777 121.763 119.950 0.059 0.000 2.389 267 F HA 0.499 5.026 4.527 -0.001 0.000 0.337 267 F C 1.320 177.172 175.800 0.086 0.000 1.112 267 F CA -0.682 57.376 58.000 0.096 0.000 1.192 267 F CB 0.564 39.646 39.000 0.137 0.000 1.185 267 F HN 0.071 nan 8.300 nan 0.000 0.552 268 H N 4.166 123.367 119.070 0.219 0.000 2.897 268 H HA 0.040 4.595 4.556 -0.002 0.000 0.347 268 H C -1.688 173.721 175.328 0.135 0.000 1.068 268 H CA -1.248 54.874 56.048 0.123 0.000 1.426 268 H CB 1.446 31.247 29.762 0.065 0.000 1.410 268 H HN 0.301 nan 8.280 nan 0.000 0.597 269 P HA -0.147 nan 4.420 nan 0.000 0.217 269 P C 0.728 178.175 177.300 0.245 0.000 1.148 269 P CA 1.248 64.403 63.100 0.091 0.000 0.828 269 P CB 0.363 32.043 31.700 -0.034 0.000 0.783 270 N N -1.271 117.705 118.700 0.460 0.000 2.461 270 N HA 0.048 4.787 4.740 -0.002 0.000 0.188 270 N C 1.476 177.136 175.510 0.249 0.000 1.134 270 N CA 0.650 53.931 53.050 0.385 0.000 0.878 270 N CB -0.577 38.143 38.487 0.389 0.000 0.972 270 N HN 0.071 nan 8.380 nan 0.000 0.456 271 A N 1.050 123.953 122.820 0.138 0.000 1.877 271 A HA -0.175 4.144 4.320 -0.002 0.000 0.216 271 A C 2.119 179.584 177.584 -0.198 0.000 1.186 271 A CA 1.392 53.382 52.037 -0.078 0.000 0.620 271 A CB -0.486 18.483 19.000 -0.052 0.000 0.822 271 A HN 0.357 nan 8.150 nan 0.000 0.443 272 E N -1.625 118.546 120.200 -0.048 0.000 2.110 272 E HA -0.245 4.104 4.350 -0.002 0.000 0.193 272 E C 1.832 178.427 176.600 -0.009 0.000 0.988 272 E CA 1.388 57.768 56.400 -0.033 0.000 0.804 272 E CB -0.266 29.505 29.700 0.118 0.000 0.745 272 E HN 0.782 nan 8.360 nan 0.000 0.458 273 W N 0.964 122.241 121.300 -0.038 0.000 2.354 273 W HA -0.197 4.463 4.660 -0.001 0.000 0.315 273 W C 2.041 178.549 176.519 -0.019 0.000 1.206 273 W CA 1.493 58.844 57.345 0.010 0.000 1.290 273 W CB -0.458 29.043 29.460 0.069 0.000 1.152 273 W HN 0.149 nan 8.180 nan 0.000 0.489 274 I N 0.581 121.113 120.570 -0.063 0.000 2.394 274 I HA -0.236 3.933 4.170 -0.002 0.000 0.251 274 I C 2.209 178.079 176.117 -0.411 0.000 1.136 274 I CA 1.642 62.743 61.300 -0.332 0.000 1.425 274 I CB -0.529 37.432 38.000 -0.065 0.000 1.079 274 I HN 0.045 nan 8.210 nan 0.000 0.425 275 L N -0.243 120.654 121.223 -0.545 0.000 2.109 275 L HA -0.156 4.183 4.340 -0.002 0.000 0.207 275 L C 2.343 178.747 176.870 -0.777 0.000 1.086 275 L CA 1.117 55.422 54.840 -0.892 0.000 0.760 275 L CB -0.578 40.508 42.059 -1.622 0.000 0.910 275 L HN 0.084 nan 8.230 nan 0.000 0.437 276 K N -0.360 119.749 120.400 -0.485 0.000 2.362 276 K HA -0.117 4.202 4.320 -0.002 0.000 0.200 276 K C 1.957 178.483 176.600 -0.124 0.000 1.046 276 K CA 1.587 57.803 56.287 -0.119 0.000 0.952 276 K CB -0.144 32.338 32.500 -0.030 0.000 0.753 276 K HN 0.449 nan 8.250 nan 0.000 0.466 277 T N -1.147 113.258 114.554 -0.247 0.000 3.072 277 T HA -0.005 4.344 4.350 -0.002 0.000 0.266 277 T C 1.571 176.326 174.700 0.091 0.000 1.127 277 T CA 0.548 62.593 62.100 -0.093 0.000 1.107 277 T CB -0.154 68.712 68.868 -0.003 0.000 0.910 277 T HN 0.102 nan 8.240 nan 0.000 0.513 278 L N 0.362 121.638 121.223 0.088 0.000 2.558 278 L HA 0.179 4.518 4.340 -0.002 0.000 0.225 278 L C 2.459 179.409 176.870 0.134 0.000 1.128 278 L CA -0.060 54.867 54.840 0.144 0.000 0.868 278 L CB -0.264 41.887 42.059 0.153 0.000 1.006 278 L HN 0.154 nan 8.230 nan 0.000 0.454 279 V N -0.304 119.680 119.914 0.116 0.000 2.302 279 V HA -0.138 3.981 4.120 -0.002 0.000 0.243 279 V C 0.626 176.742 176.094 0.037 0.000 1.036 279 V CA 1.281 63.642 62.300 0.102 0.000 1.020 279 V CB -0.404 31.485 31.823 0.111 0.000 0.657 279 V HN 0.502 nan 8.190 nan 0.000 0.453 280 N N 0.808 119.501 118.700 -0.011 0.000 2.501 280 N HA 0.453 5.192 4.740 -0.002 0.000 0.245 280 N C -0.621 174.804 175.510 -0.141 0.000 0.974 280 N CA -0.117 52.898 53.050 -0.058 0.000 0.941 280 N CB 1.322 39.773 38.487 -0.060 0.000 1.122 280 N HN 0.466 nan 8.380 nan 0.000 0.507 281 T N -1.447 113.023 114.554 -0.140 0.000 2.907 281 T HA 0.388 4.737 4.350 -0.002 0.000 0.292 281 T C -0.573 173.963 174.700 -0.273 0.000 1.043 281 T CA -0.939 60.986 62.100 -0.292 0.000 1.003 281 T CB 2.442 71.147 68.868 -0.271 0.000 1.084 281 T HN 0.296 nan 8.240 nan 0.000 0.483 282 E N 0.808 120.760 120.200 -0.414 0.000 2.166 282 E HA 0.276 4.625 4.350 -0.002 0.000 0.275 282 E C -0.909 175.478 176.600 -0.354 0.000 0.941 282 E CA -0.809 55.424 56.400 -0.278 0.000 0.784 282 E CB 0.752 30.301 29.700 -0.251 0.000 1.115 282 E HN 0.682 nan 8.360 nan 0.000 0.399 283 H N 1.626 120.655 119.070 -0.069 0.000 2.489 283 H HA 0.462 5.017 4.556 -0.001 0.000 0.343 283 H C -0.973 174.378 175.328 0.038 0.000 1.086 283 H CA -0.800 55.266 56.048 0.031 0.000 1.198 283 H CB 1.934 31.762 29.762 0.111 0.000 1.490 283 H HN 0.502 nan 8.280 nan 0.000 0.504 284 A N 4.104 127.037 122.820 0.189 0.000 2.273 284 A HA 0.310 4.629 4.320 -0.002 0.000 0.320 284 A C -1.480 176.239 177.584 0.226 0.000 1.358 284 A CA -0.495 51.625 52.037 0.138 0.000 0.910 284 A CB 0.019 19.057 19.000 0.064 0.000 1.159 284 A HN 0.663 nan 8.150 nan 0.000 0.526 285 Y N 2.610 122.959 120.300 0.082 0.000 2.363 285 Y HA 0.401 4.951 4.550 -0.001 0.000 0.325 285 Y C 0.640 176.550 175.900 0.016 0.000 0.984 285 Y CA -0.037 58.118 58.100 0.090 0.000 1.248 285 Y CB 0.379 38.992 38.460 0.255 0.000 1.116 285 Y HN 1.095 nan 8.280 nan 0.000 0.470 286 E N 1.345 121.329 120.200 -0.361 0.000 3.213 286 E HA -0.444 3.905 4.350 -0.002 0.000 0.374 286 E C 0.270 176.804 176.600 -0.110 0.000 1.500 286 E CA 1.660 57.889 56.400 -0.284 0.000 1.497 286 E CB -0.805 28.694 29.700 -0.335 0.000 1.692 286 E HN 0.755 nan 8.360 nan 0.000 0.494 287 N N 1.469 120.127 118.700 -0.069 0.000 2.424 287 N HA 0.013 4.752 4.740 -0.002 0.000 0.178 287 N C -0.170 175.329 175.510 -0.017 0.000 1.060 287 N CA 0.573 53.601 53.050 -0.036 0.000 0.901 287 N CB 0.172 38.642 38.487 -0.030 0.000 0.979 287 N HN 0.162 nan 8.380 nan 0.000 0.451 288 K N 1.435 121.839 120.400 0.006 0.000 2.172 288 K HA 0.296 4.615 4.320 -0.002 0.000 0.276 288 K C -0.122 176.472 176.600 -0.011 0.000 1.013 288 K CA -0.467 55.818 56.287 -0.003 0.000 0.913 288 K CB 1.312 33.813 32.500 0.002 0.000 1.055 288 K HN -0.203 nan 8.250 nan 0.000 0.461 289 R N 3.337 123.810 120.500 -0.045 0.000 2.337 289 R HA 0.406 4.745 4.340 -0.002 0.000 0.319 289 R C -0.383 175.861 176.300 -0.094 0.000 0.954 289 R CA -0.547 55.522 56.100 -0.052 0.000 0.840 289 R CB 0.507 30.776 30.300 -0.053 0.000 1.164 289 R HN 0.571 nan 8.270 nan 0.000 0.472 290 I N 2.190 122.691 120.570 -0.116 0.000 2.339 290 I HA 0.211 4.380 4.170 -0.002 0.000 0.290 290 I C 0.199 176.264 176.117 -0.088 0.000 0.994 290 I CA -0.396 60.795 61.300 -0.182 0.000 1.191 290 I CB 1.985 39.724 38.000 -0.435 0.000 1.343 290 I HN 0.280 nan 8.210 nan 0.000 0.458 291 T N 6.003 120.498 114.554 -0.099 0.000 2.743 291 T HA 0.434 4.783 4.350 -0.002 0.000 0.293 291 T C -0.076 174.574 174.700 -0.085 0.000 0.945 291 T CA -0.409 61.645 62.100 -0.077 0.000 1.030 291 T CB 1.137 69.952 68.868 -0.088 0.000 0.912 291 T HN 0.180 nan 8.240 nan 0.000 0.483 292 V N 3.910 123.792 119.914 -0.054 0.000 2.555 292 V HA 0.398 4.517 4.120 -0.002 0.000 0.302 292 V C -0.012 176.041 176.094 -0.068 0.000 1.038 292 V CA -0.917 61.314 62.300 -0.116 0.000 0.887 292 V CB 1.920 33.586 31.823 -0.262 0.000 0.991 292 V HN 0.835 nan 8.190 nan 0.000 0.434 293 E N 2.863 123.025 120.200 -0.064 0.000 2.145 293 E HA 0.625 4.974 4.350 -0.002 0.000 0.270 293 E C 0.308 176.902 176.600 -0.010 0.000 0.906 293 E CA 0.022 56.403 56.400 -0.032 0.000 0.761 293 E CB 1.875 31.556 29.700 -0.032 0.000 1.116 293 E HN 1.099 nan 8.360 nan 0.000 0.408 294 G N 1.978 110.786 108.800 0.014 0.000 2.746 294 G HA2 0.235 4.194 3.960 -0.002 0.000 0.685 294 G HA3 0.235 4.194 3.960 -0.002 0.000 0.685 294 G C 0.155 175.105 174.900 0.084 0.000 1.350 294 G CA -0.455 44.668 45.100 0.039 0.000 0.837 294 G HN 1.072 nan 8.290 nan 0.000 0.564 295 G N -0.676 108.193 108.800 0.116 0.000 2.712 295 G HA2 0.346 4.306 3.960 -0.002 0.000 0.686 295 G HA3 0.346 4.306 3.960 -0.002 0.000 0.686 295 G C -0.255 174.768 174.900 0.206 0.000 1.321 295 G CA 0.205 45.405 45.100 0.168 0.000 0.813 295 G HN 1.574 nan 8.290 nan 0.000 0.599 296 M N 1.582 121.326 119.600 0.240 0.000 2.149 296 M HA 0.347 4.826 4.480 -0.002 0.000 0.342 296 M C -2.077 174.367 176.300 0.240 0.000 1.068 296 M CA -1.936 53.513 55.300 0.249 0.000 0.991 296 M CB 1.122 33.893 32.600 0.285 0.000 1.596 296 M HN 0.332 nan 8.290 nan 0.000 0.439 297 P HA 0.126 nan 4.420 nan 0.000 0.269 297 P C 0.411 177.831 177.300 0.200 0.000 1.209 297 P CA -0.009 63.239 63.100 0.247 0.000 0.776 297 P CB 0.532 32.370 31.700 0.230 0.000 0.876 298 S N 0.650 116.461 115.700 0.185 0.000 2.486 298 S HA 0.043 4.512 4.470 -0.002 0.000 0.220 298 S C 1.809 176.489 174.600 0.134 0.000 1.011 298 S CA 0.647 58.940 58.200 0.154 0.000 0.921 298 S CB -0.845 62.434 63.200 0.133 0.000 0.785 298 S HN 0.516 nan 8.310 nan 0.000 0.517 299 G N 1.481 110.360 108.800 0.132 0.000 2.985 299 G HA2 0.146 4.105 3.960 -0.002 0.000 0.209 299 G HA3 0.146 4.105 3.960 -0.002 0.000 0.209 299 G C 0.685 175.642 174.900 0.094 0.000 1.165 299 G CA 0.228 45.389 45.100 0.101 0.000 0.776 299 G HN 0.782 nan 8.290 nan 0.000 0.541 300 C N -0.045 119.319 119.300 0.106 0.000 2.652 300 C HA 0.664 5.124 4.460 -0.002 0.000 0.412 300 C C 1.181 176.235 174.990 0.106 0.000 1.294 300 C CA -1.179 57.898 59.018 0.098 0.000 2.127 300 C CB 0.609 28.412 27.740 0.105 0.000 2.691 300 C HN 0.215 nan 8.230 nan 0.000 0.615 301 S N 2.530 118.291 115.700 0.102 0.000 2.537 301 S HA 0.393 4.862 4.470 -0.002 0.000 0.286 301 S C 1.048 175.706 174.600 0.097 0.000 1.299 301 S CA 0.776 59.032 58.200 0.093 0.000 1.067 301 S CB -0.302 62.941 63.200 0.073 0.000 0.864 301 S HN 2.783 nan 8.310 nan 0.000 0.494 302 A N 3.233 126.127 122.820 0.123 0.000 2.925 302 A HA -0.162 4.157 4.320 -0.002 0.000 0.265 302 A C 1.497 179.178 177.584 0.161 0.000 1.419 302 A CA 1.362 53.488 52.037 0.150 0.000 0.807 302 A CB -2.909 16.181 19.000 0.150 0.000 1.043 302 A HN 1.146 nan 8.150 nan 0.000 0.600 303 T N -0.957 113.692 114.554 0.160 0.000 2.788 303 T HA -0.089 4.260 4.350 -0.002 0.000 0.268 303 T C 2.012 176.829 174.700 0.195 0.000 1.044 303 T CA 2.587 64.795 62.100 0.180 0.000 1.139 303 T CB -0.250 68.724 68.868 0.177 0.000 0.867 303 T HN 0.835 nan 8.240 nan 0.000 0.454 304 S N 0.641 116.451 115.700 0.182 0.000 2.368 304 S HA 0.052 4.521 4.470 -0.002 0.000 0.224 304 S C 1.920 176.585 174.600 0.109 0.000 1.029 304 S CA 1.225 59.521 58.200 0.159 0.000 0.988 304 S CB -0.347 62.932 63.200 0.132 0.000 0.838 304 S HN 0.503 nan 8.310 nan 0.000 0.462 305 I N 1.295 121.942 120.570 0.127 0.000 2.202 305 I HA -0.162 4.007 4.170 -0.002 0.000 0.242 305 I C 1.934 178.178 176.117 0.211 0.000 1.091 305 I CA 0.836 62.223 61.300 0.144 0.000 1.368 305 I CB -0.273 37.830 38.000 0.172 0.000 1.058 305 I HN 0.248 nan 8.210 nan 0.000 0.410 306 I N 0.818 121.530 120.570 0.236 0.000 2.179 306 I HA -0.292 3.877 4.170 -0.002 0.000 0.242 306 I C 2.261 178.453 176.117 0.125 0.000 1.088 306 I CA 1.605 63.048 61.300 0.238 0.000 1.357 306 I CB -1.628 36.532 38.000 0.266 0.000 1.051 306 I HN 0.337 nan 8.210 nan 0.000 0.409 307 N N 0.480 119.282 118.700 0.170 0.000 2.149 307 N HA -0.141 4.598 4.740 -0.002 0.000 0.188 307 N C 1.793 177.460 175.510 0.261 0.000 1.019 307 N CA 1.832 55.048 53.050 0.277 0.000 0.857 307 N CB -0.313 38.444 38.487 0.450 0.000 0.997 307 N HN 0.382 nan 8.380 nan 0.000 0.426 308 T N 1.828 116.479 114.554 0.162 0.000 2.777 308 T HA 0.023 4.372 4.350 -0.002 0.000 0.266 308 T C 2.158 176.875 174.700 0.028 0.000 1.040 308 T CA 0.592 62.751 62.100 0.098 0.000 1.141 308 T CB -0.104 68.799 68.868 0.059 0.000 0.868 308 T HN 0.172 nan 8.240 nan 0.000 0.444 309 I N 0.742 121.342 120.570 0.050 0.000 2.179 309 I HA -0.154 4.015 4.170 -0.002 0.000 0.242 309 I C 2.295 178.275 176.117 -0.228 0.000 1.088 309 I CA 1.220 62.511 61.300 -0.014 0.000 1.357 309 I CB -0.419 37.689 38.000 0.179 0.000 1.051 309 I HN 0.188 nan 8.210 nan 0.000 0.409 310 L N 0.260 121.342 121.223 -0.234 0.000 2.042 310 L HA -0.270 4.069 4.340 -0.002 0.000 0.210 310 L C 2.273 178.766 176.870 -0.628 0.000 1.076 310 L CA 1.844 56.359 54.840 -0.542 0.000 0.749 310 L CB -0.753 40.833 42.059 -0.788 0.000 0.893 310 L HN 0.349 nan 8.230 nan 0.000 0.432 311 N N -0.253 118.370 118.700 -0.129 0.000 2.104 311 N HA -0.221 4.518 4.740 -0.002 0.000 0.190 311 N C 1.717 177.269 175.510 0.069 0.000 1.024 311 N CA 1.215 54.349 53.050 0.139 0.000 0.853 311 N CB 0.064 38.634 38.487 0.139 0.000 1.008 311 N HN 0.318 nan 8.380 nan 0.000 0.424 312 N N 0.419 119.020 118.700 -0.164 0.000 2.120 312 N HA -0.119 4.620 4.740 -0.002 0.000 0.188 312 N C 1.728 177.084 175.510 -0.256 0.000 1.024 312 N CA 1.054 53.924 53.050 -0.300 0.000 0.852 312 N CB -0.074 37.869 38.487 -0.907 0.000 1.003 312 N HN 0.355 nan 8.380 nan 0.000 0.424 313 I N 0.333 120.695 120.570 -0.346 0.000 2.353 313 I HA -0.234 3.936 4.170 -0.002 0.000 0.248 313 I C 1.910 178.053 176.117 0.043 0.000 1.119 313 I CA 0.738 61.891 61.300 -0.244 0.000 1.417 313 I CB -0.345 37.392 38.000 -0.438 0.000 1.078 313 I HN 0.042 nan 8.210 nan 0.000 0.421 314 Y N 0.823 121.178 120.300 0.091 0.000 2.128 314 Y HA -0.200 4.350 4.550 -0.001 0.000 0.284 314 Y C 2.685 178.643 175.900 0.098 0.000 1.154 314 Y CA 0.828 59.053 58.100 0.208 0.000 1.149 314 Y CB -1.347 37.395 38.460 0.470 0.000 0.976 314 Y HN -0.034 nan 8.280 nan 0.000 0.505 315 V N -0.348 119.765 119.914 0.331 0.000 2.358 315 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 315 V C 2.397 178.430 176.094 -0.102 0.000 1.047 315 V CA 1.500 63.880 62.300 0.133 0.000 1.035 315 V CB -0.960 30.943 31.823 0.134 0.000 0.658 315 V HN 0.294 nan 8.190 nan 0.000 0.452 316 L N -0.485 120.755 121.223 0.029 0.000 2.046 316 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 316 L C 2.309 179.175 176.870 -0.008 0.000 1.077 316 L CA 2.090 56.966 54.840 0.060 0.000 0.747 316 L CB -0.926 41.226 42.059 0.155 0.000 0.896 316 L HN 0.487 nan 8.230 nan 0.000 0.432 317 Y N 0.137 120.373 120.300 -0.107 0.000 2.145 317 Y HA -0.231 4.318 4.550 -0.002 0.000 0.286 317 Y C 2.358 178.123 175.900 -0.225 0.000 1.145 317 Y CA 2.126 60.160 58.100 -0.109 0.000 1.148 317 Y CB -0.559 37.913 38.460 0.020 0.000 0.981 317 Y HN 0.216 nan 8.280 nan 0.000 0.507 318 A N 0.292 122.943 122.820 -0.282 0.000 1.930 318 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 318 A C 2.269 179.524 177.584 -0.549 0.000 1.175 318 A CA 1.731 53.431 52.037 -0.560 0.000 0.627 318 A CB -1.093 17.285 19.000 -1.038 0.000 0.815 318 A HN 0.576 nan 8.150 nan 0.000 0.443 319 L N -1.279 119.698 121.223 -0.410 0.000 2.093 319 L HA -0.111 4.228 4.340 -0.002 0.000 0.208 319 L C 2.784 179.533 176.870 -0.202 0.000 1.085 319 L CA 1.128 55.806 54.840 -0.269 0.000 0.755 319 L CB -0.322 41.590 42.059 -0.245 0.000 0.904 319 L HN 0.321 nan 8.230 nan 0.000 0.435 320 R N -0.683 119.671 120.500 -0.244 0.000 2.193 320 R HA -0.070 4.269 4.340 -0.002 0.000 0.213 320 R C 2.267 178.369 176.300 -0.331 0.000 1.055 320 R CA 0.534 56.504 56.100 -0.217 0.000 0.995 320 R CB -0.081 30.122 30.300 -0.162 0.000 0.893 320 R HN 0.231 nan 8.270 nan 0.000 0.459 321 R N -0.755 119.428 120.500 -0.528 0.000 2.193 321 R HA -0.106 4.233 4.340 -0.002 0.000 0.213 321 R C 1.468 177.365 176.300 -0.672 0.000 1.055 321 R CA 1.151 56.885 56.100 -0.609 0.000 0.995 321 R CB 0.096 29.932 30.300 -0.775 0.000 0.893 321 R HN 0.235 nan 8.270 nan 0.000 0.459 322 H N -1.778 116.776 119.070 -0.859 0.000 2.430 322 H HA 0.189 4.744 4.556 -0.002 0.000 0.297 322 H C -0.606 174.342 175.328 -0.632 0.000 1.016 322 H CA 0.582 56.126 56.048 -0.840 0.000 1.294 322 H CB 0.386 29.534 29.762 -1.023 0.000 1.465 322 H HN -0.037 nan 8.280 nan 0.000 0.547 323 Y N 0.541 120.667 120.300 -0.290 0.000 2.457 323 Y HA 0.336 4.885 4.550 -0.001 0.000 0.333 323 Y C 0.069 175.842 175.900 -0.211 0.000 1.119 323 Y CA -1.161 56.783 58.100 -0.260 0.000 1.143 323 Y CB 1.506 39.844 38.460 -0.204 0.000 1.230 323 Y HN 0.097 nan 8.280 nan 0.000 0.469 324 E N 0.423 120.624 120.200 0.001 0.000 2.313 324 E HA 0.452 4.801 4.350 -0.002 0.000 0.272 324 E C 0.549 177.122 176.600 -0.045 0.000 1.038 324 E CA 0.594 56.970 56.400 -0.040 0.000 0.863 324 E CB 0.942 30.614 29.700 -0.046 0.000 1.060 324 E HN 0.768 nan 8.360 nan 0.000 0.402 325 G N 2.436 111.208 108.800 -0.047 0.000 2.176 325 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.252 325 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.252 325 G C -0.148 174.717 174.900 -0.059 0.000 1.024 325 G CA 0.205 45.275 45.100 -0.050 0.000 0.755 325 G HN 0.436 nan 8.290 nan 0.000 0.507 326 V N 0.859 120.748 119.914 -0.042 0.000 2.488 326 V HA 0.535 4.654 4.120 -0.002 0.000 0.277 326 V C 0.408 176.520 176.094 0.029 0.000 1.046 326 V CA -0.113 62.178 62.300 -0.015 0.000 0.986 326 V CB 1.449 33.275 31.823 0.004 0.000 0.989 326 V HN 0.390 nan 8.190 nan 0.000 0.475 327 E N 3.107 123.339 120.200 0.053 0.000 2.404 327 E HA 0.447 4.796 4.350 -0.002 0.000 0.264 327 E C 0.772 177.396 176.600 0.040 0.000 0.946 327 E CA -0.897 55.532 56.400 0.048 0.000 0.806 327 E CB 1.743 31.456 29.700 0.021 0.000 1.334 327 E HN 0.358 nan 8.360 nan 0.000 0.429 328 L N 0.924 122.129 121.223 -0.031 0.000 2.275 328 L HA -0.148 4.191 4.340 -0.002 0.000 0.215 328 L C 1.503 178.192 176.870 -0.302 0.000 1.119 328 L CA 1.208 55.934 54.840 -0.190 0.000 0.790 328 L CB -0.209 41.794 42.059 -0.095 0.000 0.919 328 L HN 0.477 nan 8.230 nan 0.000 0.443 329 D N -2.430 117.899 120.400 -0.118 0.000 2.339 329 D HA -0.071 4.568 4.640 -0.002 0.000 0.217 329 D C 1.556 177.886 176.300 0.051 0.000 1.050 329 D CA 0.459 54.430 54.000 -0.049 0.000 0.856 329 D CB -0.124 40.682 40.800 0.009 0.000 0.922 329 D HN 0.114 nan 8.370 nan 0.000 0.518 330 T N -0.219 114.382 114.554 0.077 0.000 2.867 330 T HA -0.036 4.313 4.350 -0.002 0.000 0.268 330 T C 0.395 175.339 174.700 0.407 0.000 1.057 330 T CA 1.148 63.409 62.100 0.268 0.000 1.136 330 T CB -0.279 68.709 68.868 0.200 0.000 0.874 330 T HN 0.490 nan 8.240 nan 0.000 0.466 331 Y N -1.146 119.253 120.300 0.166 0.000 2.715 331 Y HA 0.755 5.304 4.550 -0.001 0.000 0.331 331 Y C -0.600 175.332 175.900 0.052 0.000 1.197 331 Y CA -1.618 56.569 58.100 0.145 0.000 1.079 331 Y CB 1.249 39.804 38.460 0.160 0.000 1.298 331 Y HN -0.233 nan 8.280 nan 0.000 0.477 332 T N 2.151 116.737 114.554 0.054 0.000 2.903 332 T HA 0.779 5.128 4.350 -0.002 0.000 0.299 332 T C -1.211 173.615 174.700 0.210 0.000 1.093 332 T CA -0.722 61.340 62.100 -0.063 0.000 1.002 332 T CB 0.941 69.626 68.868 -0.305 0.000 1.127 332 T HN 1.001 nan 8.240 nan 0.000 0.488 333 M N 2.844 122.560 119.600 0.194 0.000 2.520 333 M HA 0.768 5.247 4.480 -0.002 0.000 0.280 333 M C -2.097 174.305 176.300 0.170 0.000 1.232 333 M CA -1.072 54.395 55.300 0.279 0.000 0.892 333 M CB 2.032 34.809 32.600 0.295 0.000 1.728 333 M HN 0.504 nan 8.290 nan 0.000 0.475 334 I N 1.290 121.904 120.570 0.074 0.000 2.582 334 I HA 0.772 4.941 4.170 -0.002 0.000 0.292 334 I C -1.295 174.746 176.117 -0.127 0.000 1.066 334 I CA 0.155 61.374 61.300 -0.134 0.000 1.053 334 I CB 2.305 40.054 38.000 -0.419 0.000 1.241 334 I HN 0.871 nan 8.210 nan 0.000 0.421 335 S N 6.006 121.763 115.700 0.095 0.000 2.541 335 S HA 0.574 5.043 4.470 -0.002 0.000 0.280 335 S C -1.772 173.068 174.600 0.401 0.000 1.112 335 S CA -0.377 57.977 58.200 0.257 0.000 0.925 335 S CB 0.893 64.178 63.200 0.143 0.000 1.067 335 S HN 0.540 nan 8.310 nan 0.000 0.479 336 Y N 4.090 124.585 120.300 0.326 0.000 2.488 336 Y HA 0.492 5.041 4.550 -0.002 0.000 0.330 336 Y C 0.833 176.791 175.900 0.098 0.000 1.013 336 Y CA 0.404 58.610 58.100 0.177 0.000 1.304 336 Y CB 0.536 39.027 38.460 0.051 0.000 1.098 336 Y HN 1.189 nan 8.280 nan 0.000 0.498 337 G N 4.187 113.146 108.800 0.266 0.000 2.596 337 G HA2 -0.446 3.513 3.960 -0.002 0.000 0.304 337 G HA3 -0.446 3.513 3.960 -0.002 0.000 0.304 337 G C 0.879 175.782 174.900 0.005 0.000 1.189 337 G CA 0.811 46.050 45.100 0.231 0.000 0.986 337 G HN 0.750 nan 8.290 nan 0.000 0.548 338 D N 1.192 121.503 120.400 -0.147 0.000 2.277 338 D HA 0.051 4.690 4.640 -0.002 0.000 0.208 338 D C 0.639 176.831 176.300 -0.180 0.000 0.962 338 D CA 0.947 54.542 54.000 -0.676 0.000 0.865 338 D CB -0.315 40.239 40.800 -0.411 0.000 0.939 338 D HN 0.348 nan 8.370 nan 0.000 0.510 339 D N 0.378 120.804 120.400 0.044 0.000 2.389 339 D HA 0.348 4.987 4.640 -0.002 0.000 0.247 339 D C -0.494 176.017 176.300 0.353 0.000 1.128 339 D CA -0.208 53.904 54.000 0.188 0.000 0.884 339 D CB 0.806 41.679 40.800 0.122 0.000 1.194 339 D HN 0.136 nan 8.370 nan 0.000 0.441 340 I N 2.816 123.571 120.570 0.308 0.000 2.722 340 I HA 0.309 4.478 4.170 -0.002 0.000 0.292 340 I C -1.890 174.200 176.117 -0.046 0.000 1.267 340 I CA -0.542 60.845 61.300 0.146 0.000 1.036 340 I CB 2.005 40.089 38.000 0.140 0.000 1.281 340 I HN 0.095 nan 8.210 nan 0.000 0.423 341 V N 7.295 127.025 119.914 -0.307 0.000 2.487 341 V HA 0.654 4.773 4.120 -0.002 0.000 0.298 341 V C -0.573 175.363 176.094 -0.263 0.000 1.028 341 V CA -0.633 61.401 62.300 -0.444 0.000 0.860 341 V CB 1.735 32.984 31.823 -0.957 0.000 0.991 341 V HN 0.551 nan 8.190 nan 0.000 0.427 342 V N 3.348 123.217 119.914 -0.076 0.000 2.667 342 V HA 0.979 5.098 4.120 -0.002 0.000 0.308 342 V C 0.176 176.455 176.094 0.307 0.000 1.048 342 V CA -0.439 61.972 62.300 0.185 0.000 0.928 342 V CB 1.778 33.724 31.823 0.205 0.000 1.004 342 V HN 1.048 nan 8.190 nan 0.000 0.444 343 A N 2.487 125.527 122.820 0.367 0.000 2.572 343 A HA 0.940 5.259 4.320 -0.002 0.000 0.295 343 A C -0.704 177.005 177.584 0.208 0.000 1.072 343 A CA -0.484 51.677 52.037 0.206 0.000 0.691 343 A CB 2.250 21.260 19.000 0.016 0.000 1.291 343 A HN 0.898 nan 8.150 nan 0.000 0.404 344 S N -0.650 115.240 115.700 0.316 0.000 2.565 344 S HA 0.467 4.936 4.470 -0.002 0.000 0.269 344 S C -0.802 174.017 174.600 0.365 0.000 1.153 344 S CA -0.415 58.045 58.200 0.434 0.000 0.835 344 S CB 1.475 65.057 63.200 0.637 0.000 1.122 344 S HN 0.598 nan 8.310 nan 0.000 0.462 345 D N 0.711 121.277 120.400 0.277 0.000 2.323 345 D HA 0.123 4.762 4.640 -0.002 0.000 0.209 345 D C -0.244 176.031 176.300 -0.043 0.000 0.973 345 D CA 0.940 54.956 54.000 0.027 0.000 0.874 345 D CB 0.038 40.745 40.800 -0.155 0.000 0.930 345 D HN 0.477 nan 8.370 nan 0.000 0.521 346 Y N 1.439 121.846 120.300 0.178 0.000 2.309 346 Y HA 0.114 4.663 4.550 -0.002 0.000 0.327 346 Y C 0.766 176.801 175.900 0.225 0.000 1.172 346 Y CA -0.522 57.658 58.100 0.133 0.000 1.280 346 Y CB 0.580 39.071 38.460 0.052 0.000 1.234 346 Y HN -0.262 nan 8.280 nan 0.000 0.512 347 D N 4.023 124.626 120.400 0.338 0.000 2.551 347 D HA 0.144 4.783 4.640 -0.002 0.000 0.223 347 D C -0.459 176.054 176.300 0.355 0.000 1.144 347 D CA 0.173 54.384 54.000 0.351 0.000 1.025 347 D CB -0.192 40.755 40.800 0.244 0.000 1.085 347 D HN 0.366 nan 8.370 nan 0.000 0.506 348 L N 1.230 122.728 121.223 0.458 0.000 2.367 348 L HA 0.099 4.438 4.340 -0.002 0.000 0.275 348 L C 0.992 178.010 176.870 0.247 0.000 1.129 348 L CA -0.300 54.654 54.840 0.191 0.000 0.839 348 L CB 0.636 42.636 42.059 -0.098 0.000 1.133 348 L HN 0.021 nan 8.230 nan 0.000 0.453 349 D N 2.558 123.107 120.400 0.249 0.000 2.435 349 D HA 0.053 4.692 4.640 -0.002 0.000 0.230 349 D C 0.668 176.905 176.300 -0.104 0.000 1.215 349 D CA 0.056 54.150 54.000 0.157 0.000 0.947 349 D CB 0.386 41.296 40.800 0.183 0.000 1.048 349 D HN 0.291 nan 8.370 nan 0.000 0.512 350 F N 1.545 121.300 119.950 -0.324 0.000 2.407 350 F HA -0.055 4.471 4.527 -0.002 0.000 0.299 350 F C 2.214 177.726 175.800 -0.480 0.000 1.097 350 F CA 0.583 58.173 58.000 -0.683 0.000 1.422 350 F CB 0.271 38.440 39.000 -1.384 0.000 1.067 350 F HN 0.335 nan 8.300 nan 0.000 0.539 351 E N 0.433 120.674 120.200 0.068 0.000 2.106 351 E HA -0.138 4.211 4.350 -0.002 0.000 0.192 351 E C 2.127 178.730 176.600 0.005 0.000 0.984 351 E CA 1.202 57.718 56.400 0.192 0.000 0.806 351 E CB -0.251 29.588 29.700 0.231 0.000 0.750 351 E HN 0.236 nan 8.360 nan 0.000 0.458 352 A N -0.084 122.662 122.820 -0.124 0.000 2.119 352 A HA 0.019 4.338 4.320 -0.002 0.000 0.216 352 A C 1.919 179.269 177.584 -0.390 0.000 1.152 352 A CA 0.539 52.404 52.037 -0.286 0.000 0.708 352 A CB -0.350 18.396 19.000 -0.422 0.000 0.805 352 A HN 0.309 nan 8.150 nan 0.000 0.460 353 L N -1.017 120.014 121.223 -0.319 0.000 2.492 353 L HA -0.040 4.299 4.340 -0.002 0.000 0.223 353 L C 2.156 179.088 176.870 0.103 0.000 1.132 353 L CA 0.440 55.194 54.840 -0.142 0.000 0.850 353 L CB -0.307 41.558 42.059 -0.324 0.000 0.966 353 L HN 0.339 nan 8.230 nan 0.000 0.454 354 K N 0.854 121.276 120.400 0.036 0.000 2.020 354 K HA -0.168 4.151 4.320 -0.002 0.000 0.212 354 K C -0.466 176.167 176.600 0.055 0.000 1.050 354 K CA 1.681 58.027 56.287 0.098 0.000 0.929 354 K CB -1.071 31.471 32.500 0.069 0.000 0.714 354 K HN 0.289 nan 8.250 nan 0.000 0.443 355 P HA -0.122 nan 4.420 nan 0.000 0.226 355 P C 0.497 177.679 177.300 -0.195 0.000 1.153 355 P CA 1.460 64.453 63.100 -0.178 0.000 0.777 355 P CB -0.019 31.505 31.700 -0.294 0.000 0.794 356 H N -1.827 117.226 119.070 -0.028 0.000 2.403 356 H HA 0.068 4.624 4.556 -0.000 0.000 0.298 356 H C 1.687 176.998 175.328 -0.028 0.000 1.059 356 H CA 0.877 56.878 56.048 -0.079 0.000 1.363 356 H CB -0.669 28.947 29.762 -0.243 0.000 1.410 356 H HN 0.066 nan 8.280 nan 0.000 0.528 357 F N 1.091 121.108 119.950 0.111 0.000 2.259 357 F HA -0.101 4.424 4.527 -0.002 0.000 0.298 357 F C 2.217 178.023 175.800 0.010 0.000 1.088 357 F CA 0.803 58.846 58.000 0.073 0.000 1.358 357 F CB 0.101 39.149 39.000 0.079 0.000 1.040 357 F HN -0.044 nan 8.300 nan 0.000 0.505 358 K N 0.288 120.790 120.400 0.170 0.000 2.147 358 K HA -0.123 4.196 4.320 -0.002 0.000 0.205 358 K C 2.193 178.807 176.600 0.023 0.000 1.049 358 K CA 1.455 57.784 56.287 0.071 0.000 0.936 358 K CB -0.692 31.828 32.500 0.033 0.000 0.722 358 K HN 0.330 nan 8.250 nan 0.000 0.446 359 S N 0.350 116.073 115.700 0.038 0.000 2.507 359 S HA -0.050 4.419 4.470 -0.002 0.000 0.235 359 S C 1.733 176.304 174.600 -0.049 0.000 0.988 359 S CA 0.636 58.855 58.200 0.032 0.000 0.944 359 S CB -0.248 63.027 63.200 0.125 0.000 0.762 359 S HN 0.222 nan 8.310 nan 0.000 0.526 360 L N 0.365 121.518 121.223 -0.116 0.000 2.640 360 L HA 0.424 4.763 4.340 -0.002 0.000 0.230 360 L C 1.722 178.465 176.870 -0.211 0.000 1.123 360 L CA 0.277 54.941 54.840 -0.294 0.000 0.900 360 L CB -0.174 41.555 42.059 -0.550 0.000 1.146 360 L HN 0.500 nan 8.230 nan 0.000 0.484 361 G N -0.193 108.547 108.800 -0.099 0.000 2.136 361 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.242 361 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.242 361 G C 0.116 175.001 174.900 -0.024 0.000 0.989 361 G CA -0.225 44.839 45.100 -0.060 0.000 0.682 361 G HN 0.294 nan 8.290 nan 0.000 0.522 362 Q N 0.344 120.162 119.800 0.029 0.000 2.274 362 Q HA 0.598 4.937 4.340 -0.002 0.000 0.260 362 Q C -0.447 175.675 176.000 0.203 0.000 0.974 362 Q CA -0.103 55.799 55.803 0.165 0.000 0.876 362 Q CB 1.832 30.754 28.738 0.306 0.000 1.297 362 Q HN 0.227 nan 8.270 nan 0.000 0.446 363 T N 2.954 117.624 114.554 0.194 0.000 2.791 363 T HA 0.565 4.914 4.350 -0.002 0.000 0.288 363 T C 0.344 175.062 174.700 0.030 0.000 0.999 363 T CA -0.540 61.621 62.100 0.102 0.000 0.952 363 T CB 0.065 68.975 68.868 0.070 0.000 0.938 363 T HN 0.484 nan 8.240 nan 0.000 0.444 364 I N 1.207 121.731 120.570 -0.077 0.000 2.412 364 I HA 0.861 5.030 4.170 -0.002 0.000 0.296 364 I C -0.039 176.089 176.117 0.017 0.000 0.987 364 I CA -0.626 60.553 61.300 -0.201 0.000 1.180 364 I CB 1.829 39.511 38.000 -0.529 0.000 1.340 364 I HN 0.570 nan 8.210 nan 0.000 0.455 365 T N 2.410 116.949 114.554 -0.025 0.000 2.900 365 T HA 0.598 4.947 4.350 -0.002 0.000 0.303 365 T C -2.981 171.496 174.700 -0.372 0.000 1.142 365 T CA -1.910 60.081 62.100 -0.181 0.000 1.007 365 T CB 1.770 70.546 68.868 -0.153 0.000 1.156 365 T HN 0.507 nan 8.240 nan 0.000 0.490 366 P HA 0.275 nan 4.420 nan 0.000 0.271 366 P C 0.835 177.958 177.300 -0.295 0.000 1.216 366 P CA -0.290 62.396 63.100 -0.689 0.000 0.776 366 P CB 0.707 31.902 31.700 -0.840 0.000 0.881 367 A N 3.692 126.412 122.820 -0.167 0.000 1.877 367 A HA -0.129 4.190 4.320 -0.002 0.000 0.216 367 A C 0.794 178.334 177.584 -0.073 0.000 1.186 367 A CA 1.466 53.450 52.037 -0.088 0.000 0.620 367 A CB -1.158 17.817 19.000 -0.041 0.000 0.822 367 A HN 0.689 nan 8.150 nan 0.000 0.443 368 D N -0.303 120.048 120.400 -0.080 0.000 2.312 368 D HA 0.267 4.906 4.640 -0.002 0.000 0.252 368 D C -0.302 175.956 176.300 -0.070 0.000 1.150 368 D CA -0.270 53.706 54.000 -0.040 0.000 0.870 368 D CB 1.035 41.838 40.800 0.006 0.000 1.153 368 D HN 0.228 nan 8.370 nan 0.000 0.457 369 K N 0.985 121.360 120.400 -0.042 0.000 2.577 369 K HA 0.059 4.378 4.320 -0.002 0.000 0.210 369 K C 1.259 177.842 176.600 -0.029 0.000 1.048 369 K CA -0.174 56.083 56.287 -0.050 0.000 1.188 369 K CB 0.241 32.717 32.500 -0.040 0.000 0.910 369 K HN 0.494 nan 8.250 nan 0.000 0.483 370 S N -0.358 115.333 115.700 -0.015 0.000 2.371 370 S HA -0.005 4.464 4.470 -0.002 0.000 0.221 370 S C 0.691 175.290 174.600 -0.001 0.000 1.036 370 S CA 0.422 58.625 58.200 0.004 0.000 0.965 370 S CB 0.111 63.329 63.200 0.030 0.000 0.845 370 S HN 0.120 nan 8.310 nan 0.000 0.475 371 D N 1.515 121.907 120.400 -0.013 0.000 2.253 371 D HA 0.315 4.954 4.640 -0.002 0.000 0.249 371 D C -0.404 175.869 176.300 -0.044 0.000 1.049 371 D CA -0.262 53.730 54.000 -0.012 0.000 0.929 371 D CB 1.131 41.933 40.800 0.005 0.000 1.176 371 D HN 0.256 nan 8.370 nan 0.000 0.437 372 K N 0.788 121.173 120.400 -0.025 0.000 3.226 372 K HA 0.411 4.730 4.320 -0.002 0.000 0.268 372 K C 0.392 176.968 176.600 -0.039 0.000 1.217 372 K CA -0.417 55.850 56.287 -0.034 0.000 1.242 372 K CB 0.281 32.774 32.500 -0.011 0.000 1.389 372 K HN 0.570 nan 8.250 nan 0.000 0.406 373 G N 0.212 108.957 108.800 -0.092 0.000 2.369 373 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.293 373 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.293 373 G C -1.477 173.336 174.900 -0.145 0.000 1.301 373 G CA -1.206 43.831 45.100 -0.104 0.000 0.913 373 G HN 0.086 nan 8.290 nan 0.000 0.540 374 F N 0.468 120.452 119.950 0.056 0.000 2.443 374 F HA 0.509 5.035 4.527 -0.002 0.000 0.353 374 F C 1.213 177.102 175.800 0.148 0.000 1.101 374 F CA 0.233 58.294 58.000 0.101 0.000 1.226 374 F CB 1.539 40.636 39.000 0.162 0.000 1.140 374 F HN 0.456 nan 8.300 nan 0.000 0.557 375 V N 1.883 121.985 119.914 0.313 0.000 3.040 375 V HA 0.641 4.761 4.120 -0.002 0.000 0.312 375 V C -0.572 175.688 176.094 0.276 0.000 1.115 375 V CA -1.333 61.125 62.300 0.264 0.000 0.998 375 V CB 1.621 33.559 31.823 0.192 0.000 1.042 375 V HN 0.629 nan 8.190 nan 0.000 0.433 376 L N 1.949 123.322 121.223 0.249 0.000 2.454 376 L HA 0.752 5.091 4.340 -0.002 0.000 0.256 376 L C 1.526 178.456 176.870 0.101 0.000 1.136 376 L CA 0.367 55.301 54.840 0.158 0.000 0.804 376 L CB 0.955 43.124 42.059 0.184 0.000 1.181 376 L HN 1.231 nan 8.230 nan 0.000 0.469 377 G N -0.698 108.093 108.800 -0.016 0.000 2.157 377 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.248 377 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.248 377 G C -0.005 174.845 174.900 -0.083 0.000 0.979 377 G CA -0.253 44.824 45.100 -0.039 0.000 0.650 377 G HN 0.668 nan 8.290 nan 0.000 0.529 378 H N 1.139 120.091 119.070 -0.196 0.000 2.629 378 H HA 0.599 5.154 4.556 -0.002 0.000 0.357 378 H C 1.012 176.230 175.328 -0.184 0.000 1.121 378 H CA 0.859 56.805 56.048 -0.171 0.000 1.406 378 H CB 1.263 30.912 29.762 -0.189 0.000 1.456 378 H HN 0.488 nan 8.280 nan 0.000 0.579 379 S N 1.545 117.221 115.700 -0.039 0.000 2.739 379 S HA 0.206 4.675 4.470 -0.002 0.000 0.306 379 S C 1.118 175.684 174.600 -0.056 0.000 1.115 379 S CA -0.772 57.400 58.200 -0.047 0.000 0.985 379 S CB 1.139 64.327 63.200 -0.019 0.000 1.133 379 S HN 0.539 nan 8.310 nan 0.000 0.541 380 I N 1.504 122.015 120.570 -0.098 0.000 2.454 380 I HA -0.099 4.070 4.170 -0.002 0.000 0.254 380 I C 2.250 178.330 176.117 -0.062 0.000 1.156 380 I CA 2.155 63.302 61.300 -0.255 0.000 1.433 380 I CB -0.716 37.028 38.000 -0.427 0.000 1.082 380 I HN 0.952 nan 8.210 nan 0.000 0.432 381 T N -3.242 111.379 114.554 0.111 0.000 3.160 381 T HA 0.014 4.363 4.350 -0.002 0.000 0.257 381 T C 1.208 176.051 174.700 0.240 0.000 1.147 381 T CA 0.739 62.992 62.100 0.255 0.000 1.064 381 T CB -0.420 68.577 68.868 0.216 0.000 0.949 381 T HN 0.326 nan 8.240 nan 0.000 0.526 382 D N 1.219 121.726 120.400 0.178 0.000 2.388 382 D HA 0.153 4.792 4.640 -0.002 0.000 0.208 382 D C 1.177 177.624 176.300 0.245 0.000 1.035 382 D CA 0.228 54.354 54.000 0.210 0.000 0.875 382 D CB 0.725 41.639 40.800 0.191 0.000 0.984 382 D HN 0.532 nan 8.370 nan 0.000 0.508 383 V N -0.668 119.355 119.914 0.183 0.000 3.109 383 V HA 0.669 4.788 4.120 -0.002 0.000 0.317 383 V C 0.105 176.309 176.094 0.182 0.000 1.074 383 V CA -0.340 62.032 62.300 0.120 0.000 1.033 383 V CB 1.688 33.492 31.823 -0.031 0.000 1.111 383 V HN -0.168 nan 8.190 nan 0.000 0.458 384 T N 2.983 117.592 114.554 0.092 0.000 2.841 384 T HA 0.690 5.039 4.350 -0.002 0.000 0.283 384 T C -1.308 173.561 174.700 0.281 0.000 1.000 384 T CA 0.062 62.195 62.100 0.054 0.000 0.977 384 T CB 1.204 69.964 68.868 -0.179 0.000 0.979 384 T HN 0.739 nan 8.240 nan 0.000 0.446 385 F N 3.685 123.756 119.950 0.202 0.000 2.573 385 F HA 0.486 5.012 4.527 -0.002 0.000 0.316 385 F C -0.123 175.855 175.800 0.295 0.000 1.148 385 F CA -1.719 56.430 58.000 0.249 0.000 0.940 385 F CB 0.751 39.943 39.000 0.320 0.000 1.214 385 F HN 0.556 nan 8.300 nan 0.000 0.448 386 L N 6.460 127.484 121.223 -0.333 0.000 3.678 386 L HA -0.362 3.977 4.340 -0.002 0.000 0.425 386 L C 0.751 177.500 176.870 -0.202 0.000 1.240 386 L CA 0.851 55.473 54.840 -0.364 0.000 0.876 386 L CB -1.505 40.284 42.059 -0.451 0.000 1.766 386 L HN 0.877 nan 8.230 nan 0.000 0.917 387 K N -2.285 118.043 120.400 -0.120 0.000 3.274 387 K HA -0.203 4.116 4.320 -0.002 0.000 0.300 387 K C 0.308 176.841 176.600 -0.112 0.000 1.230 387 K CA 1.533 57.757 56.287 -0.104 0.000 0.884 387 K CB -0.744 31.689 32.500 -0.112 0.000 1.242 387 K HN 0.580 nan 8.250 nan 0.000 0.467 388 R N 0.154 120.606 120.500 -0.080 0.000 2.534 388 R HA 0.377 4.716 4.340 -0.002 0.000 0.301 388 R C -0.474 175.855 176.300 0.049 0.000 0.961 388 R CA -0.873 55.173 56.100 -0.089 0.000 0.871 388 R CB 1.137 31.229 30.300 -0.347 0.000 1.170 388 R HN 0.123 nan 8.270 nan 0.000 0.446 389 H N 0.854 119.969 119.070 0.076 0.000 2.546 389 H HA 0.207 4.762 4.556 -0.002 0.000 0.365 389 H C -0.599 174.926 175.328 0.328 0.000 1.220 389 H CA 0.317 56.504 56.048 0.232 0.000 1.386 389 H CB 0.642 30.474 29.762 0.117 0.000 1.510 389 H HN 0.379 nan 8.280 nan 0.000 0.591 390 F N 1.571 121.884 119.950 0.605 0.000 2.313 390 F HA 0.231 4.756 4.527 -0.002 0.000 0.369 390 F C 0.372 176.587 175.800 0.692 0.000 1.109 390 F CA -0.135 58.221 58.000 0.594 0.000 1.132 390 F CB 0.224 39.382 39.000 0.264 0.000 1.291 390 F HN 0.413 nan 8.300 nan 0.000 0.496 391 H N 2.693 122.053 119.070 0.484 0.000 2.569 391 H HA 0.374 4.929 4.556 -0.002 0.000 0.357 391 H C -0.543 174.888 175.328 0.171 0.000 1.153 391 H CA -1.381 54.827 56.048 0.266 0.000 1.193 391 H CB 2.320 32.152 29.762 0.116 0.000 1.602 391 H HN 0.396 nan 8.280 nan 0.000 0.523 392 M N 2.439 122.053 119.600 0.024 0.000 2.185 392 M HA 0.053 4.532 4.480 -0.002 0.000 0.357 392 M C -0.654 175.445 176.300 -0.335 0.000 1.260 392 M CA -0.231 54.947 55.300 -0.204 0.000 1.124 392 M CB 0.271 32.710 32.600 -0.269 0.000 1.600 392 M HN 0.486 nan 8.290 nan 0.000 0.467 393 D N 3.118 123.455 120.400 -0.104 0.000 2.339 393 D HA 0.105 4.744 4.640 -0.002 0.000 0.241 393 D C -0.001 176.271 176.300 -0.047 0.000 1.183 393 D CA 0.306 54.284 54.000 -0.037 0.000 0.859 393 D CB 0.273 41.273 40.800 0.333 0.000 1.067 393 D HN 0.661 nan 8.370 nan 0.000 0.484 394 Y N 2.109 122.479 120.300 0.116 0.000 2.352 394 Y HA 0.020 4.569 4.550 -0.002 0.000 0.292 394 Y C 2.427 178.361 175.900 0.057 0.000 1.136 394 Y CA 0.366 58.499 58.100 0.055 0.000 1.227 394 Y CB 0.219 38.700 38.460 0.034 0.000 0.991 394 Y HN 0.576 nan 8.280 nan 0.000 0.545 395 G N -0.419 108.532 108.800 0.251 0.000 2.403 395 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.216 395 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.216 395 G C 1.623 176.601 174.900 0.129 0.000 1.154 395 G CA 1.622 46.856 45.100 0.223 0.000 0.784 395 G HN 0.453 nan 8.290 nan 0.000 0.538 396 T N -4.489 110.105 114.554 0.066 0.000 2.955 396 T HA 0.395 4.744 4.350 -0.002 0.000 0.251 396 T C 1.804 176.147 174.700 -0.594 0.000 1.002 396 T CA 0.988 62.932 62.100 -0.259 0.000 0.970 396 T CB 0.422 69.137 68.868 -0.255 0.000 1.091 396 T HN 1.355 nan 8.240 nan 0.000 0.495 397 G N 1.475 110.099 108.800 -0.294 0.000 2.143 397 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.248 397 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.248 397 G C -0.284 174.478 174.900 -0.229 0.000 0.991 397 G CA -0.010 44.931 45.100 -0.264 0.000 0.689 397 G HN 0.513 nan 8.290 nan 0.000 0.522 398 F N -0.356 119.652 119.950 0.097 0.000 2.425 398 F HA 0.700 5.226 4.527 -0.002 0.000 0.331 398 F C 0.733 176.665 175.800 0.220 0.000 1.085 398 F CA -2.268 55.823 58.000 0.153 0.000 1.028 398 F CB 0.591 39.670 39.000 0.132 0.000 1.177 398 F HN 0.050 nan 8.300 nan 0.000 0.487 399 Y N 1.666 122.276 120.300 0.517 0.000 2.511 399 Y HA 0.281 4.830 4.550 -0.002 0.000 0.332 399 Y C 0.477 176.690 175.900 0.521 0.000 1.177 399 Y CA -0.084 58.300 58.100 0.474 0.000 1.422 399 Y CB 0.561 39.316 38.460 0.492 0.000 1.271 399 Y HN 0.429 nan 8.280 nan 0.000 0.550 400 K N 3.697 124.394 120.400 0.496 0.000 2.375 400 K HA 0.577 4.896 4.320 -0.002 0.000 0.249 400 K C -3.337 173.199 176.600 -0.106 0.000 0.942 400 K CA -2.366 53.958 56.287 0.062 0.000 0.806 400 K CB 2.395 34.697 32.500 -0.330 0.000 1.227 400 K HN 0.158 nan 8.250 nan 0.000 0.430 401 P HA 0.094 nan 4.420 nan 0.000 0.286 401 P C -0.665 176.342 177.300 -0.487 0.000 1.321 401 P CA -0.455 62.110 63.100 -0.892 0.000 0.790 401 P CB 0.977 31.778 31.700 -1.498 0.000 0.897 402 V N 5.749 125.495 119.914 -0.280 0.000 2.347 402 V HA 0.314 4.433 4.120 -0.002 0.000 0.280 402 V C 0.794 176.825 176.094 -0.105 0.000 1.021 402 V CA -0.441 61.728 62.300 -0.219 0.000 0.847 402 V CB 1.020 32.566 31.823 -0.462 0.000 0.990 402 V HN 0.486 nan 8.190 nan 0.000 0.444 403 M N 3.560 123.109 119.600 -0.084 0.000 2.274 403 M HA 0.546 5.025 4.480 -0.002 0.000 0.344 403 M C 0.643 176.937 176.300 -0.011 0.000 1.161 403 M CA -0.224 55.054 55.300 -0.037 0.000 1.126 403 M CB 1.283 33.832 32.600 -0.084 0.000 1.522 403 M HN 0.704 nan 8.290 nan 0.000 0.461 404 A N 1.921 124.769 122.820 0.047 0.000 2.498 404 A HA 0.135 4.454 4.320 -0.002 0.000 0.239 404 A C 1.075 178.624 177.584 -0.057 0.000 1.068 404 A CA -0.162 51.887 52.037 0.020 0.000 0.766 404 A CB 0.157 19.207 19.000 0.083 0.000 1.003 404 A HN 0.967 nan 8.150 nan 0.000 0.497 405 S N 1.230 116.882 115.700 -0.080 0.000 2.383 405 S HA -0.122 4.347 4.470 -0.002 0.000 0.229 405 S C 1.952 176.436 174.600 -0.193 0.000 1.030 405 S CA 1.437 59.548 58.200 -0.148 0.000 1.002 405 S CB -0.157 62.959 63.200 -0.140 0.000 0.829 405 S HN 0.706 nan 8.310 nan 0.000 0.467 406 K N 1.059 121.390 120.400 -0.115 0.000 2.147 406 K HA 0.011 4.330 4.320 -0.002 0.000 0.205 406 K C 2.200 178.722 176.600 -0.130 0.000 1.049 406 K CA 1.144 57.379 56.287 -0.087 0.000 0.936 406 K CB -1.101 31.415 32.500 0.027 0.000 0.722 406 K HN 0.358 nan 8.250 nan 0.000 0.446 407 T N 2.230 116.708 114.554 -0.127 0.000 2.737 407 T HA -0.048 4.301 4.350 -0.002 0.000 0.265 407 T C 2.089 176.647 174.700 -0.237 0.000 1.038 407 T CA 0.959 62.942 62.100 -0.194 0.000 1.144 407 T CB -0.208 68.591 68.868 -0.115 0.000 0.866 407 T HN 0.083 nan 8.240 nan 0.000 0.434 408 L N 0.670 121.765 121.223 -0.212 0.000 2.083 408 L HA -0.100 4.239 4.340 -0.002 0.000 0.209 408 L C 2.736 179.433 176.870 -0.289 0.000 1.083 408 L CA 1.381 56.080 54.840 -0.234 0.000 0.752 408 L CB -0.557 41.362 42.059 -0.234 0.000 0.899 408 L HN 0.326 nan 8.230 nan 0.000 0.433 409 E N 0.055 120.025 120.200 -0.383 0.000 2.077 409 E HA -0.221 4.128 4.350 -0.002 0.000 0.193 409 E C 2.327 178.847 176.600 -0.134 0.000 0.989 409 E CA 1.149 57.268 56.400 -0.468 0.000 0.800 409 E CB -0.163 29.130 29.700 -0.679 0.000 0.746 409 E HN 0.511 nan 8.360 nan 0.000 0.452 410 A N 1.102 123.797 122.820 -0.209 0.000 1.902 410 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 410 A C 2.159 179.701 177.584 -0.069 0.000 1.181 410 A CA 1.036 52.936 52.037 -0.229 0.000 0.623 410 A CB -0.556 17.879 19.000 -0.942 0.000 0.818 410 A HN 0.137 nan 8.150 nan 0.000 0.443 411 I N -0.421 120.069 120.570 -0.135 0.000 2.226 411 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 411 I C 2.133 178.265 176.117 0.026 0.000 1.100 411 I CA 1.186 62.452 61.300 -0.057 0.000 1.374 411 I CB -0.257 37.678 38.000 -0.109 0.000 1.057 411 I HN 0.260 nan 8.210 nan 0.000 0.413 412 L N -0.355 120.880 121.223 0.021 0.000 2.478 412 L HA -0.070 4.269 4.340 -0.002 0.000 0.223 412 L C 2.273 179.283 176.870 0.233 0.000 1.140 412 L CA 0.511 55.421 54.840 0.117 0.000 0.842 412 L CB -0.290 41.859 42.059 0.151 0.000 0.953 412 L HN 0.132 nan 8.230 nan 0.000 0.452 413 S N -0.879 114.912 115.700 0.152 0.000 2.496 413 S HA 0.142 4.612 4.470 -0.002 0.000 0.224 413 S C 0.164 174.561 174.600 -0.339 0.000 0.996 413 S CA 0.495 58.669 58.200 -0.044 0.000 0.927 413 S CB 0.055 63.196 63.200 -0.098 0.000 0.774 413 S HN 0.118 nan 8.310 nan 0.000 0.524 414 F N 0.057 120.082 119.950 0.126 0.000 2.588 414 F HA 0.748 5.274 4.527 -0.002 0.000 0.314 414 F C -0.101 175.722 175.800 0.038 0.000 1.069 414 F CA -0.986 57.059 58.000 0.075 0.000 0.931 414 F CB 1.796 40.833 39.000 0.062 0.000 1.260 414 F HN -0.098 nan 8.300 nan 0.000 0.465 415 A N 1.785 124.735 122.820 0.216 0.000 2.604 415 A HA 0.737 5.056 4.320 -0.002 0.000 0.295 415 A C -1.220 176.417 177.584 0.088 0.000 1.067 415 A CA -0.989 51.112 52.037 0.105 0.000 0.683 415 A CB 1.485 20.508 19.000 0.038 0.000 1.281 415 A HN 0.790 nan 8.150 nan 0.000 0.407 416 R N 0.356 120.888 120.500 0.052 0.000 2.543 416 R HA 0.521 4.860 4.340 -0.002 0.000 0.277 416 R C 0.947 177.270 176.300 0.037 0.000 1.074 416 R CA 0.229 56.355 56.100 0.043 0.000 1.076 416 R CB 0.415 30.731 30.300 0.027 0.000 0.993 416 R HN 0.948 nan 8.270 nan 0.000 0.459 417 R N 1.427 121.952 120.500 0.042 0.000 2.537 417 R HA 0.142 4.481 4.340 -0.002 0.000 0.281 417 R C 1.204 177.527 176.300 0.039 0.000 0.988 417 R CA 0.633 56.760 56.100 0.044 0.000 1.077 417 R CB -1.142 29.184 30.300 0.043 0.000 0.932 417 R HN 0.985 nan 8.270 nan 0.000 0.409 418 G N 0.867 109.697 108.800 0.050 0.000 2.155 418 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.257 418 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.257 418 G C 0.878 175.797 174.900 0.032 0.000 0.983 418 G CA 1.676 46.807 45.100 0.052 0.000 0.676 418 G HN 2.078 nan 8.290 nan 0.000 0.528 419 T N -2.666 111.893 114.554 0.009 0.000 3.084 419 T HA 0.461 4.810 4.350 -0.002 0.000 0.270 419 T C 2.071 176.724 174.700 -0.079 0.000 1.008 419 T CA 0.764 62.851 62.100 -0.022 0.000 0.900 419 T CB 0.068 68.925 68.868 -0.019 0.000 1.084 419 T HN 0.133 nan 8.240 nan 0.000 0.538 420 I N 1.868 122.365 120.570 -0.121 0.000 2.163 420 I HA -0.124 4.045 4.170 -0.002 0.000 0.243 420 I C 2.751 178.598 176.117 -0.450 0.000 1.085 420 I CA 1.454 62.563 61.300 -0.319 0.000 1.347 420 I CB -0.505 37.211 38.000 -0.473 0.000 1.044 420 I HN 0.260 nan 8.210 nan 0.000 0.408 421 Q N 0.918 120.522 119.800 -0.327 0.000 2.050 421 Q HA -0.262 4.077 4.340 -0.002 0.000 0.202 421 Q C 2.159 178.078 176.000 -0.134 0.000 0.980 421 Q CA 2.008 57.699 55.803 -0.187 0.000 0.840 421 Q CB -0.272 28.512 28.738 0.077 0.000 0.898 421 Q HN 0.550 nan 8.270 nan 0.000 0.424 422 E N -0.330 119.815 120.200 -0.093 0.000 2.106 422 E HA -0.207 4.142 4.350 -0.002 0.000 0.192 422 E C 1.798 178.342 176.600 -0.094 0.000 0.984 422 E CA 1.206 57.562 56.400 -0.072 0.000 0.806 422 E CB -0.082 29.590 29.700 -0.046 0.000 0.750 422 E HN 0.325 nan 8.360 nan 0.000 0.458 423 K N 0.298 120.624 120.400 -0.124 0.000 2.057 423 K HA -0.142 4.177 4.320 -0.002 0.000 0.207 423 K C 2.120 178.635 176.600 -0.142 0.000 1.049 423 K CA 1.144 57.357 56.287 -0.123 0.000 0.931 423 K CB -0.098 32.325 32.500 -0.128 0.000 0.714 423 K HN 0.153 nan 8.250 nan 0.000 0.440 424 L N 0.834 121.923 121.223 -0.224 0.000 2.042 424 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 424 L C 2.377 179.166 176.870 -0.136 0.000 1.076 424 L CA 1.229 55.944 54.840 -0.209 0.000 0.749 424 L CB -0.360 41.478 42.059 -0.367 0.000 0.893 424 L HN 0.252 nan 8.230 nan 0.000 0.432 425 I N -1.205 119.285 120.570 -0.134 0.000 2.286 425 I HA -0.296 3.873 4.170 -0.002 0.000 0.248 425 I C 2.812 178.888 176.117 -0.069 0.000 1.115 425 I CA 1.277 62.514 61.300 -0.106 0.000 1.392 425 I CB -0.281 37.672 38.000 -0.077 0.000 1.065 425 I HN 0.205 nan 8.210 nan 0.000 0.418 426 S N 0.471 116.136 115.700 -0.058 0.000 2.355 426 S HA -0.120 4.349 4.470 -0.002 0.000 0.222 426 S C 2.075 176.664 174.600 -0.018 0.000 1.031 426 S CA 1.370 59.545 58.200 -0.041 0.000 0.993 426 S CB -0.203 62.969 63.200 -0.047 0.000 0.859 426 S HN 0.227 nan 8.310 nan 0.000 0.453 427 V N 2.304 122.220 119.914 0.003 0.000 2.515 427 V HA -0.049 4.070 4.120 -0.002 0.000 0.250 427 V C 2.824 179.030 176.094 0.187 0.000 1.058 427 V CA 1.448 63.784 62.300 0.059 0.000 1.064 427 V CB -1.367 30.479 31.823 0.039 0.000 0.675 427 V HN 0.594 nan 8.190 nan 0.000 0.461 428 A N 0.955 123.878 122.820 0.172 0.000 1.940 428 A HA -0.125 4.194 4.320 -0.002 0.000 0.219 428 A C 2.409 180.073 177.584 0.134 0.000 1.176 428 A CA 1.930 54.042 52.037 0.126 0.000 0.631 428 A CB -1.142 17.741 19.000 -0.195 0.000 0.814 428 A HN 0.533 nan 8.150 nan 0.000 0.446 429 G N -0.557 108.254 108.800 0.017 0.000 2.470 429 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.220 429 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.220 429 G C 1.457 176.310 174.900 -0.078 0.000 1.121 429 G CA 1.015 46.085 45.100 -0.049 0.000 0.766 429 G HN 0.464 nan 8.290 nan 0.000 0.553 430 L N 0.048 121.261 121.223 -0.016 0.000 2.202 430 L HA 0.213 4.552 4.340 -0.002 0.000 0.205 430 L C 3.142 180.014 176.870 0.003 0.000 1.083 430 L CA 0.805 55.636 54.840 -0.015 0.000 0.790 430 L CB -0.156 41.884 42.059 -0.032 0.000 0.942 430 L HN 0.223 nan 8.230 nan 0.000 0.452 431 A N -0.608 122.271 122.820 0.099 0.000 2.072 431 A HA -0.071 4.248 4.320 -0.002 0.000 0.216 431 A C 2.319 180.077 177.584 0.290 0.000 1.156 431 A CA 0.866 53.024 52.037 0.200 0.000 0.701 431 A CB -0.558 18.631 19.000 0.316 0.000 0.816 431 A HN 0.160 nan 8.150 nan 0.000 0.458 432 V N 0.169 120.143 119.914 0.101 0.000 2.469 432 V HA -0.307 3.812 4.120 -0.002 0.000 0.251 432 V C 2.054 178.044 176.094 -0.173 0.000 1.064 432 V CA 2.672 64.876 62.300 -0.161 0.000 1.066 432 V CB -0.904 30.591 31.823 -0.546 0.000 0.667 432 V HN 0.816 nan 8.190 nan 0.000 0.461 433 H N -0.935 118.086 119.070 -0.083 0.000 2.555 433 H HA 0.076 4.631 4.556 -0.002 0.000 0.269 433 H C 2.268 177.564 175.328 -0.052 0.000 0.988 433 H CA 0.869 56.813 56.048 -0.173 0.000 1.178 433 H CB 0.063 29.632 29.762 -0.320 0.000 1.373 433 H HN 0.419 nan 8.280 nan 0.000 0.588 434 S N -0.021 115.741 115.700 0.103 0.000 2.561 434 S HA 0.180 4.649 4.470 -0.002 0.000 0.225 434 S C 1.045 175.703 174.600 0.098 0.000 0.977 434 S CA 0.461 58.709 58.200 0.079 0.000 0.926 434 S CB 0.090 63.328 63.200 0.063 0.000 0.769 434 S HN 0.796 nan 8.310 nan 0.000 0.533 435 G N 1.337 110.226 108.800 0.147 0.000 2.662 435 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.686 435 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.686 435 G C -2.725 172.079 174.900 -0.159 0.000 1.271 435 G CA -0.692 44.428 45.100 0.033 0.000 0.816 435 G HN 0.049 nan 8.290 nan 0.000 0.608 436 P HA 0.032 nan 4.420 nan 0.000 0.217 436 P C 1.258 178.435 177.300 -0.205 0.000 1.150 436 P CA 1.573 64.210 63.100 -0.772 0.000 0.832 436 P CB 0.127 31.318 31.700 -0.849 0.000 0.787 437 D N -0.480 119.844 120.400 -0.127 0.000 2.117 437 D HA -0.157 4.482 4.640 -0.002 0.000 0.198 437 D C 1.971 178.284 176.300 0.022 0.000 0.982 437 D CA 1.203 55.182 54.000 -0.034 0.000 0.828 437 D CB -0.359 40.422 40.800 -0.032 0.000 0.967 437 D HN 0.169 nan 8.370 nan 0.000 0.464 438 E N -0.185 120.034 120.200 0.032 0.000 2.072 438 E HA -0.142 4.207 4.350 -0.002 0.000 0.190 438 E C 1.988 178.648 176.600 0.101 0.000 0.982 438 E CA 0.494 56.920 56.400 0.043 0.000 0.803 438 E CB -0.368 29.347 29.700 0.024 0.000 0.755 438 E HN 0.304 nan 8.360 nan 0.000 0.453 439 Y N 1.046 121.384 120.300 0.062 0.000 2.114 439 Y HA -0.263 4.286 4.550 -0.002 0.000 0.282 439 Y C 2.450 178.513 175.900 0.271 0.000 1.165 439 Y CA 2.431 60.654 58.100 0.206 0.000 1.148 439 Y CB -0.121 38.493 38.460 0.258 0.000 0.972 439 Y HN -0.049 nan 8.280 nan 0.000 0.504 440 R N 0.177 120.863 120.500 0.311 0.000 2.083 440 R HA -0.217 4.122 4.340 -0.002 0.000 0.237 440 R C 2.611 179.001 176.300 0.151 0.000 1.137 440 R CA 1.819 58.053 56.100 0.225 0.000 0.951 440 R CB -0.365 30.028 30.300 0.155 0.000 0.851 440 R HN 0.336 nan 8.270 nan 0.000 0.434 441 R N 0.414 120.976 120.500 0.102 0.000 2.096 441 R HA -0.103 4.236 4.340 -0.002 0.000 0.235 441 R C 2.288 178.654 176.300 0.111 0.000 1.127 441 R CA 1.307 57.460 56.100 0.089 0.000 0.968 441 R CB -0.197 30.134 30.300 0.052 0.000 0.861 441 R HN 0.264 nan 8.270 nan 0.000 0.440 442 L N -0.665 120.551 121.223 -0.011 0.000 2.141 442 L HA -0.099 4.240 4.340 -0.002 0.000 0.209 442 L C 1.388 178.184 176.870 -0.123 0.000 1.094 442 L CA 1.150 55.891 54.840 -0.163 0.000 0.763 442 L CB -0.098 41.654 42.059 -0.511 0.000 0.908 442 L HN 0.156 nan 8.230 nan 0.000 0.437 443 F N -1.143 118.864 119.950 0.095 0.000 2.695 443 F HA 0.056 4.582 4.527 -0.001 0.000 0.303 443 F C 2.104 178.032 175.800 0.212 0.000 1.091 443 F CA -0.154 57.954 58.000 0.180 0.000 1.300 443 F CB 0.092 39.038 39.000 -0.090 0.000 1.071 443 F HN -0.041 nan 8.300 nan 0.000 0.578 444 E N 1.922 122.270 120.200 0.246 0.000 2.058 444 E HA -0.174 4.175 4.350 -0.002 0.000 0.194 444 E C -0.658 175.969 176.600 0.046 0.000 0.997 444 E CA 1.697 58.177 56.400 0.135 0.000 0.801 444 E CB -1.081 28.668 29.700 0.081 0.000 0.746 444 E HN 0.157 nan 8.360 nan 0.000 0.450 445 P HA -0.097 nan 4.420 nan 0.000 0.222 445 P C 0.461 177.583 177.300 -0.297 0.000 1.147 445 P CA 1.091 63.995 63.100 -0.327 0.000 0.790 445 P CB -0.049 31.242 31.700 -0.681 0.000 0.780 446 F N -1.572 118.446 119.950 0.112 0.000 2.698 446 F HA 0.076 4.602 4.527 -0.002 0.000 0.295 446 F C 1.351 177.266 175.800 0.191 0.000 1.124 446 F CA 0.059 58.197 58.000 0.229 0.000 1.426 446 F CB -0.531 38.652 39.000 0.305 0.000 1.120 446 F HN -0.227 nan 8.300 nan 0.000 0.583 447 Q N 0.928 120.887 119.800 0.266 0.000 2.263 447 Q HA 0.162 4.501 4.340 -0.002 0.000 0.289 447 Q C 1.397 177.452 176.000 0.093 0.000 1.061 447 Q CA 1.223 57.127 55.803 0.169 0.000 0.927 447 Q CB 0.474 29.287 28.738 0.124 0.000 1.154 447 Q HN 0.601 nan 8.270 nan 0.000 0.378 448 G N 2.237 111.078 108.800 0.068 0.000 2.284 448 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.247 448 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.247 448 G C 0.707 175.576 174.900 -0.052 0.000 1.012 448 G CA 0.448 45.553 45.100 0.009 0.000 0.618 448 G HN 0.536 nan 8.290 nan 0.000 0.521 449 L N -1.296 119.889 121.223 -0.063 0.000 2.316 449 L HA 0.521 4.860 4.340 -0.002 0.000 0.207 449 L C 0.802 177.285 176.870 -0.644 0.000 1.070 449 L CA 0.521 55.158 54.840 -0.338 0.000 0.820 449 L CB 0.087 41.970 42.059 -0.293 0.000 0.992 449 L HN 0.184 nan 8.230 nan 0.000 0.466 450 F N -1.354 118.661 119.950 0.109 0.000 2.629 450 F HA 0.303 4.829 4.527 -0.002 0.000 0.316 450 F C 0.132 175.959 175.800 0.045 0.000 1.081 450 F CA -1.222 56.823 58.000 0.074 0.000 0.954 450 F CB 1.239 40.287 39.000 0.081 0.000 1.337 450 F HN -0.270 nan 8.300 nan 0.000 0.474 451 E N 1.733 122.060 120.200 0.212 0.000 2.299 451 E HA 0.392 4.741 4.350 -0.002 0.000 0.272 451 E C -1.320 175.311 176.600 0.051 0.000 1.043 451 E CA -0.089 56.372 56.400 0.101 0.000 0.895 451 E CB 0.426 30.164 29.700 0.062 0.000 1.011 451 E HN 0.432 nan 8.360 nan 0.000 0.432 452 I N 7.004 127.585 120.570 0.018 0.000 2.378 452 I HA 0.284 4.453 4.170 -0.002 0.000 0.291 452 I C -2.071 174.008 176.117 -0.063 0.000 0.992 452 I CA -2.282 58.958 61.300 -0.100 0.000 1.154 452 I CB 1.537 39.475 38.000 -0.105 0.000 1.315 452 I HN 0.510 nan 8.210 nan 0.000 0.448 453 P HA 0.159 nan 4.420 nan 0.000 0.271 453 P C -0.432 176.899 177.300 0.052 0.000 1.216 453 P CA -0.497 62.588 63.100 -0.025 0.000 0.776 453 P CB 0.478 32.148 31.700 -0.050 0.000 0.881 454 S N 2.199 117.920 115.700 0.034 0.000 2.568 454 S HA -0.035 4.434 4.470 -0.002 0.000 0.282 454 S C 1.028 175.588 174.600 -0.067 0.000 1.338 454 S CA -0.320 57.912 58.200 0.053 0.000 1.045 454 S CB 0.079 63.304 63.200 0.041 0.000 0.873 454 S HN 0.512 nan 8.310 nan 0.000 0.516 455 Y N 3.179 123.321 120.300 -0.263 0.000 2.165 455 Y HA -0.219 4.330 4.550 -0.002 0.000 0.286 455 Y C 2.616 178.372 175.900 -0.240 0.000 1.155 455 Y CA 2.308 60.079 58.100 -0.548 0.000 1.164 455 Y CB -0.404 37.783 38.460 -0.456 0.000 0.978 455 Y HN 0.821 nan 8.280 nan 0.000 0.513 456 R N 0.987 121.474 120.500 -0.021 0.000 2.094 456 R HA -0.197 4.142 4.340 -0.002 0.000 0.239 456 R C 2.536 178.813 176.300 -0.038 0.000 1.137 456 R CA 2.385 58.486 56.100 0.001 0.000 0.943 456 R CB -1.177 29.162 30.300 0.064 0.000 0.850 456 R HN 0.524 nan 8.270 nan 0.000 0.433 457 S N -0.131 115.537 115.700 -0.053 0.000 2.382 457 S HA -0.102 4.367 4.470 -0.002 0.000 0.228 457 S C 2.097 176.654 174.600 -0.072 0.000 1.027 457 S CA 1.377 59.554 58.200 -0.039 0.000 0.991 457 S CB -0.511 62.671 63.200 -0.030 0.000 0.823 457 S HN 0.387 nan 8.310 nan 0.000 0.469 458 L N -0.853 120.274 121.223 -0.160 0.000 2.240 458 L HA 0.074 4.413 4.340 -0.002 0.000 0.211 458 L C 2.592 179.362 176.870 -0.167 0.000 1.106 458 L CA 1.242 55.972 54.840 -0.183 0.000 0.793 458 L CB -0.568 41.326 42.059 -0.275 0.000 0.927 458 L HN 0.305 nan 8.230 nan 0.000 0.446 459 Y N 0.891 120.962 120.300 -0.382 0.000 2.163 459 Y HA -0.190 4.359 4.550 -0.002 0.000 0.288 459 Y C 2.333 178.255 175.900 0.036 0.000 1.136 459 Y CA 1.452 59.406 58.100 -0.245 0.000 1.147 459 Y CB -0.069 38.129 38.460 -0.437 0.000 0.987 459 Y HN -0.023 nan 8.280 nan 0.000 0.509 460 L N -0.071 121.187 121.223 0.058 0.000 2.093 460 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 460 L C 2.718 179.579 176.870 -0.017 0.000 1.085 460 L CA 1.557 56.415 54.840 0.031 0.000 0.755 460 L CB -0.545 41.561 42.059 0.078 0.000 0.904 460 L HN 0.163 nan 8.230 nan 0.000 0.435 461 R N -0.314 120.181 120.500 -0.008 0.000 2.081 461 R HA -0.255 4.084 4.340 -0.002 0.000 0.235 461 R C 2.284 178.589 176.300 0.009 0.000 1.131 461 R CA 2.078 58.175 56.100 -0.005 0.000 0.960 461 R CB -0.476 29.822 30.300 -0.004 0.000 0.856 461 R HN 0.421 nan 8.270 nan 0.000 0.436 462 W N 0.743 121.945 121.300 -0.163 0.000 2.358 462 W HA -0.160 4.499 4.660 -0.002 0.000 0.303 462 W C 1.722 178.156 176.519 -0.143 0.000 1.208 462 W CA 1.309 58.571 57.345 -0.138 0.000 1.274 462 W CB -0.404 28.979 29.460 -0.129 0.000 1.138 462 W HN -0.130 nan 8.180 nan 0.000 0.515 463 V N 1.424 121.128 119.914 -0.350 0.000 2.287 463 V HA -0.374 3.745 4.120 -0.002 0.000 0.248 463 V C 2.179 178.072 176.094 -0.335 0.000 1.053 463 V CA 2.440 64.459 62.300 -0.469 0.000 1.027 463 V CB -1.383 30.290 31.823 -0.251 0.000 0.646 463 V HN 0.367 nan 8.190 nan 0.000 0.447 464 N N 0.337 118.918 118.700 -0.199 0.000 2.188 464 N HA -0.113 4.626 4.740 -0.002 0.000 0.184 464 N C 1.692 177.091 175.510 -0.184 0.000 1.018 464 N CA 1.487 54.451 53.050 -0.143 0.000 0.858 464 N CB -0.266 38.176 38.487 -0.076 0.000 0.989 464 N HN 0.421 nan 8.380 nan 0.000 0.426 465 A N -0.056 122.633 122.820 -0.218 0.000 1.877 465 A HA -0.071 4.248 4.320 -0.002 0.000 0.216 465 A C 2.406 179.819 177.584 -0.286 0.000 1.186 465 A CA 1.683 53.601 52.037 -0.198 0.000 0.620 465 A CB -1.130 17.795 19.000 -0.124 0.000 0.822 465 A HN 0.240 nan 8.150 nan 0.000 0.443 466 V N -1.972 117.643 119.914 -0.499 0.000 2.379 466 V HA -0.032 4.087 4.120 -0.002 0.000 0.245 466 V C 0.802 176.580 176.094 -0.526 0.000 1.044 466 V CA 1.755 63.710 62.300 -0.575 0.000 1.036 466 V CB 0.120 31.402 31.823 -0.901 0.000 0.664 466 V HN 0.674 nan 8.190 nan 0.000 0.453 467 C N 0.103 119.130 119.300 -0.456 0.000 2.679 467 C HA 0.649 5.108 4.460 -0.002 0.000 0.354 467 C C 1.590 176.493 174.990 -0.145 0.000 1.067 467 C CA -0.496 58.346 59.018 -0.294 0.000 1.317 467 C CB 0.302 27.853 27.740 -0.315 0.000 1.843 467 C HN 0.615 nan 8.230 nan 0.000 0.459 468 G N 2.710 111.445 108.800 -0.108 0.000 2.408 468 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.217 468 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.217 468 G C 0.878 175.767 174.900 -0.017 0.000 1.150 468 G CA 1.517 46.581 45.100 -0.061 0.000 0.776 468 G HN 0.794 nan 8.290 nan 0.000 0.542 469 D N 0.926 121.323 120.400 -0.006 0.000 2.117 469 D HA 0.052 4.691 4.640 -0.002 0.000 0.197 469 D C 2.758 179.095 176.300 0.061 0.000 0.987 469 D CA 1.213 55.231 54.000 0.030 0.000 0.829 469 D CB -0.176 40.642 40.800 0.031 0.000 0.961 469 D HN 0.316 nan 8.370 nan 0.000 0.460 470 A N 0.854 123.717 122.820 0.071 0.000 1.933 470 A HA -0.053 4.266 4.320 -0.002 0.000 0.218 470 A C 2.252 179.888 177.584 0.087 0.000 1.175 470 A CA 1.938 54.036 52.037 0.102 0.000 0.628 470 A CB -0.871 18.253 19.000 0.205 0.000 0.814 470 A HN 0.249 nan 8.150 nan 0.000 0.444 471 A N -0.282 122.579 122.820 0.068 0.000 1.898 471 A HA 0.218 4.537 4.320 -0.002 0.000 0.216 471 A C 2.475 180.160 177.584 0.168 0.000 1.181 471 A CA 1.907 53.998 52.037 0.090 0.000 0.620 471 A CB -0.899 18.125 19.000 0.040 0.000 0.819 471 A HN 1.011 nan 8.150 nan 0.000 0.442 472 A N -0.314 122.579 122.820 0.121 0.000 1.930 472 A HA 0.047 4.366 4.320 -0.002 0.000 0.217 472 A C 2.069 179.778 177.584 0.208 0.000 1.175 472 A CA 1.294 53.410 52.037 0.133 0.000 0.627 472 A CB -0.542 18.494 19.000 0.060 0.000 0.815 472 A HN 0.453 nan 8.150 nan 0.000 0.443 473 L N -0.376 120.961 121.223 0.190 0.000 2.275 473 L HA -0.107 4.232 4.340 -0.002 0.000 0.215 473 L C 2.157 179.153 176.870 0.210 0.000 1.119 473 L CA 0.669 55.663 54.840 0.258 0.000 0.790 473 L CB -0.384 41.746 42.059 0.117 0.000 0.919 473 L HN 0.327 nan 8.230 nan 0.000 0.443 474 E N -0.495 119.792 120.200 0.145 0.000 2.338 474 E HA -0.136 4.213 4.350 -0.002 0.000 0.197 474 E C 1.134 177.715 176.600 -0.031 0.000 1.007 474 E CA 0.845 57.269 56.400 0.040 0.000 0.849 474 E CB -0.041 29.661 29.700 0.003 0.000 0.774 474 E HN 0.613 nan 8.360 nan 0.000 0.506 475 H N -0.558 118.578 119.070 0.110 0.000 2.507 475 H HA 0.099 4.654 4.556 -0.002 0.000 0.294 475 H C 0.652 176.043 175.328 0.105 0.000 1.064 475 H CA -0.175 55.926 56.048 0.087 0.000 1.138 475 H CB 0.241 30.034 29.762 0.052 0.000 1.515 475 H HN 0.195 nan 8.280 nan 0.000 0.547 476 H N 0.000 119.118 119.070 0.080 0.000 2.539 476 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 476 H CA 0.000 56.079 56.048 0.052 0.000 1.023 476 H CB 0.000 29.781 29.762 0.031 0.000 1.292 476 H HN 0.000 nan 8.280 nan 0.000 0.496