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 3h1h_1_B DATA FIRST_RESID 19 DATA SEQUENCE PGAEDLEITK LPNGLIIASL ENFSPASRIG VFIKAGSRYE TTANLGTAHL DATA SEQUENCE LRLASPLTTK GASSFRITRG IEAVGGSLSV YSTREKMTYC VECLRDHVDT DATA SEQUENCE VMEYLLNVTT APEFRPWEVT DLQPQLKVDK AVAFQSPQVG VLENLHAAAY DATA SEQUENCE KTALANPLYC PDYRIGKITS EQLHHFVQNN FTSARMALVG IGVKHSDLKQ DATA SEQUENCE VAEQFLNIRS GAGTSSAKAT YWGGEIREQN GHSLVHAAVV TEGAAVGSAE DATA SEQUENCE ANAFSVLQHV LGAGPLIKRG SSVTSKLYQG VAKATTQPFD ASAFNVNYSD DATA SEQUENCE SGLFGFYTIS QAAHAGEVIR AAMNQLKAAA QGGVTEEDVT KAKNQLKATY DATA SEQUENCE LMSVETAQGL LNEIGSEALL SGTHTAPSVV AQKIDSVTSA DVVNAAKKFV DATA SEQUENCE SGKKSMAASG DLGSTPFLDE L 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 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 176.921 177.300 -0.632 0.000 1.155 19 P CA 0.000 62.812 63.100 -0.480 0.000 0.800 19 P CB 0.000 31.362 31.700 -0.563 0.000 0.726 20 G N 0.552 109.159 108.800 -0.323 0.000 3.532 20 G HA2 0.569 4.529 3.960 0.000 0.000 0.272 20 G HA3 0.569 4.529 3.960 0.000 0.000 0.272 20 G C -0.487 174.399 174.900 -0.023 0.000 3.843 20 G CA 0.222 45.230 45.100 -0.154 0.000 0.482 20 G HN 0.593 nan 8.290 nan 0.000 0.274 21 A N 1.339 124.185 122.820 0.043 0.000 2.942 21 A HA 0.597 4.917 4.320 0.000 0.000 0.229 21 A C -0.356 177.264 177.584 0.059 0.000 1.326 21 A CA -0.209 51.852 52.037 0.040 0.000 1.355 21 A CB 0.065 19.070 19.000 0.009 0.000 1.231 21 A HN 0.589 nan 8.150 nan 0.000 0.851 22 E N 0.348 120.599 120.200 0.086 0.000 2.330 22 E HA 0.580 4.930 4.350 0.000 0.000 0.256 22 E C 0.557 177.166 176.600 0.015 0.000 1.146 22 E CA 0.528 56.964 56.400 0.061 0.000 0.945 22 E CB 0.754 30.499 29.700 0.076 0.000 1.182 22 E HN 0.415 nan 8.360 nan 0.000 0.480 23 D N 0.157 120.546 120.400 -0.017 0.000 2.510 23 D HA 0.146 4.786 4.640 0.000 0.000 0.234 23 D C -0.581 175.653 176.300 -0.109 0.000 1.178 23 D CA -0.338 53.634 54.000 -0.048 0.000 0.816 23 D CB 0.073 40.853 40.800 -0.033 0.000 1.143 23 D HN 0.280 nan 8.370 nan 0.000 0.526 24 L N 0.592 121.748 121.223 -0.112 0.000 1.761 24 L HA -0.098 4.242 4.340 0.000 0.000 0.636 24 L C -0.929 175.836 176.870 -0.175 0.000 1.008 24 L CA 0.155 54.901 54.840 -0.158 0.000 1.334 24 L CB -1.284 40.608 42.059 -0.279 0.000 2.142 24 L HN 0.148 nan 8.230 nan 0.000 1.031 25 E N 4.838 124.909 120.200 -0.215 0.000 2.376 25 E HA 0.721 5.072 4.350 0.000 0.000 0.254 25 E C 0.157 176.496 176.600 -0.435 0.000 1.213 25 E CA -0.114 56.036 56.400 -0.417 0.000 0.945 25 E CB 1.590 30.859 29.700 -0.718 0.000 1.057 25 E HN 0.575 nan 8.360 nan 0.000 0.479 26 I N 1.151 121.438 120.570 -0.472 0.000 2.537 26 I HA 0.050 4.220 4.170 0.000 0.000 0.258 26 I C -0.930 175.185 176.117 -0.002 0.000 1.317 26 I CA -0.016 61.222 61.300 -0.103 0.000 1.123 26 I CB 0.551 38.528 38.000 -0.039 0.000 1.459 26 I HN 0.428 nan 8.210 nan 0.000 0.473 27 T N 4.472 119.136 114.554 0.184 0.000 2.732 27 T HA 0.253 4.604 4.350 0.000 0.000 0.287 27 T C 0.038 174.795 174.700 0.095 0.000 0.993 27 T CA -0.395 61.800 62.100 0.158 0.000 0.966 27 T CB 0.827 69.847 68.868 0.254 0.000 1.047 27 T HN 0.537 nan 8.240 nan 0.000 0.527 28 K N 1.342 121.781 120.400 0.064 0.000 2.987 28 K HA 0.273 4.593 4.320 0.000 0.000 0.224 28 K C -0.316 176.304 176.600 0.034 0.000 1.209 28 K CA -0.255 56.058 56.287 0.043 0.000 0.971 28 K CB -0.136 32.383 32.500 0.031 0.000 1.252 28 K HN 0.502 nan 8.250 nan 0.000 0.580 29 L N 1.888 123.131 121.223 0.033 0.000 2.476 29 L HA -0.173 4.167 4.340 0.000 0.000 0.309 29 L C -1.283 175.598 176.870 0.019 0.000 1.330 29 L CA -0.514 54.340 54.840 0.024 0.000 0.827 29 L CB -0.042 42.029 42.059 0.020 0.000 1.044 29 L HN 0.423 nan 8.230 nan 0.000 0.599 30 P HA -0.142 nan 4.420 nan 0.000 0.215 30 P C 0.798 178.104 177.300 0.011 0.000 1.157 30 P CA 1.768 64.874 63.100 0.011 0.000 0.863 30 P CB -0.161 31.543 31.700 0.007 0.000 0.787 31 N N -1.648 117.059 118.700 0.011 0.000 2.571 31 N HA -0.004 4.736 4.740 0.000 0.000 0.189 31 N C 1.111 176.630 175.510 0.015 0.000 1.154 31 N CA 0.747 53.804 53.050 0.011 0.000 0.907 31 N CB -0.450 38.044 38.487 0.010 0.000 0.977 31 N HN 0.149 nan 8.380 nan 0.000 0.449 32 G N 0.361 109.171 108.800 0.017 0.000 2.176 32 G HA2 -0.243 3.717 3.960 0.000 0.000 0.232 32 G HA3 -0.243 3.717 3.960 0.000 0.000 0.232 32 G C -0.205 174.707 174.900 0.021 0.000 0.986 32 G CA -0.026 45.086 45.100 0.020 0.000 0.643 32 G HN 0.329 nan 8.290 nan 0.000 0.522 33 L N 2.728 123.964 121.223 0.021 0.000 2.433 33 L HA 0.604 4.944 4.340 0.000 0.000 0.284 33 L C 0.659 177.544 176.870 0.025 0.000 1.120 33 L CA -0.690 54.164 54.840 0.023 0.000 0.879 33 L CB -0.091 41.981 42.059 0.022 0.000 1.232 33 L HN 0.203 nan 8.230 nan 0.000 0.454 34 I N 6.058 126.643 120.570 0.025 0.000 2.588 34 I HA 0.134 4.304 4.170 0.000 0.000 0.283 34 I C 0.012 176.147 176.117 0.030 0.000 1.119 34 I CA 0.189 61.505 61.300 0.028 0.000 1.419 34 I CB 0.586 38.597 38.000 0.017 0.000 1.394 34 I HN 0.518 nan 8.210 nan 0.000 0.562 35 I N 6.214 126.816 120.570 0.053 0.000 2.466 35 I HA 0.401 4.571 4.170 0.000 0.000 0.279 35 I C 0.080 176.291 176.117 0.157 0.000 1.033 35 I CA -0.302 61.029 61.300 0.051 0.000 1.123 35 I CB 1.404 39.395 38.000 -0.016 0.000 1.237 35 I HN 0.595 nan 8.210 nan 0.000 0.460 36 A N 4.537 127.409 122.820 0.086 0.000 2.295 36 A HA 0.878 5.198 4.320 0.000 0.000 0.318 36 A C -0.182 177.479 177.584 0.128 0.000 1.134 36 A CA -0.342 51.757 52.037 0.104 0.000 0.827 36 A CB 1.580 20.573 19.000 -0.010 0.000 1.136 36 A HN 0.610 nan 8.150 nan 0.000 0.493 37 S N 0.011 115.809 115.700 0.164 0.000 2.565 37 S HA 0.654 5.124 4.470 0.000 0.000 0.269 37 S C -2.114 172.512 174.600 0.044 0.000 1.153 37 S CA -0.413 57.875 58.200 0.146 0.000 0.835 37 S CB 1.447 64.853 63.200 0.344 0.000 1.122 37 S HN 2.130 nan 8.310 nan 0.000 0.462 38 L N 2.643 123.868 121.223 0.003 0.000 2.849 38 L HA 0.603 4.943 4.340 0.000 0.000 0.256 38 L C -1.241 175.592 176.870 -0.062 0.000 0.951 38 L CA -0.112 54.706 54.840 -0.037 0.000 1.003 38 L CB 1.530 43.557 42.059 -0.053 0.000 1.408 38 L HN 0.855 nan 8.230 nan 0.000 0.463 39 E N 3.096 123.236 120.200 -0.101 0.000 2.105 39 E HA 0.365 4.715 4.350 0.000 0.000 0.285 39 E C 0.106 176.604 176.600 -0.170 0.000 1.055 39 E CA 0.147 56.408 56.400 -0.231 0.000 0.843 39 E CB 0.628 30.093 29.700 -0.393 0.000 1.067 39 E HN 0.585 nan 8.360 nan 0.000 0.398 40 N N 4.526 123.166 118.700 -0.099 0.000 2.234 40 N HA 0.026 4.766 4.740 0.000 0.000 0.227 40 N C -0.502 175.130 175.510 0.202 0.000 1.151 40 N CA -0.533 52.568 53.050 0.085 0.000 0.865 40 N CB -0.574 37.947 38.487 0.056 0.000 1.066 40 N HN 0.505 nan 8.380 nan 0.000 0.515 41 F N -0.349 119.602 119.950 0.002 0.000 3.105 41 F HA -0.274 4.253 4.527 0.000 0.000 0.280 41 F C 0.747 176.548 175.800 0.002 0.000 0.894 41 F CA 0.611 58.612 58.000 0.001 0.000 0.992 41 F CB -2.344 36.656 39.000 -0.000 0.000 1.047 41 F HN 0.153 nan 8.300 nan 0.000 0.607 42 S N 1.681 117.433 115.700 0.086 0.000 2.564 42 S HA 0.280 4.750 4.470 0.000 0.000 0.278 42 S C -0.362 174.266 174.600 0.046 0.000 1.333 42 S CA -0.921 57.318 58.200 0.064 0.000 1.048 42 S CB 1.035 64.257 63.200 0.035 0.000 0.900 42 S HN 0.092 nan 8.310 nan 0.000 0.505 43 P HA 0.095 nan 4.420 nan 0.000 0.236 43 P C -0.204 177.109 177.300 0.021 0.000 1.172 43 P CA 0.454 63.575 63.100 0.035 0.000 0.759 43 P CB -0.151 31.570 31.700 0.035 0.000 0.843 44 A N -1.033 121.799 122.820 0.020 0.000 2.449 44 A HA 0.613 4.933 4.320 0.000 0.000 0.302 44 A C 0.023 177.613 177.584 0.010 0.000 1.048 44 A CA -0.385 51.663 52.037 0.018 0.000 0.708 44 A CB 1.393 20.410 19.000 0.027 0.000 1.274 44 A HN -0.036 nan 8.150 nan 0.000 0.410 45 S N -0.142 115.564 115.700 0.011 0.000 2.690 45 S HA 0.836 5.306 4.470 0.000 0.000 0.285 45 S C 0.150 174.766 174.600 0.027 0.000 1.135 45 S CA -0.581 57.624 58.200 0.008 0.000 1.020 45 S CB 0.898 64.099 63.200 0.001 0.000 1.159 45 S HN 0.937 nan 8.310 nan 0.000 0.534 46 R N 0.650 121.171 120.500 0.034 0.000 2.937 46 R HA 0.249 4.589 4.340 0.000 0.000 0.195 46 R C -1.688 174.657 176.300 0.074 0.000 1.522 46 R CA 0.104 56.237 56.100 0.055 0.000 0.947 46 R CB -1.077 29.255 30.300 0.054 0.000 1.503 46 R HN 0.600 nan 8.270 nan 0.000 0.491 47 I N 1.316 121.928 120.570 0.071 0.000 3.004 47 I HA 0.622 4.792 4.170 0.000 0.000 0.287 47 I C 0.769 176.963 176.117 0.130 0.000 1.144 47 I CA 0.080 61.432 61.300 0.087 0.000 1.353 47 I CB 1.463 39.496 38.000 0.056 0.000 1.417 47 I HN 0.717 nan 8.210 nan 0.000 0.602 48 G N 3.032 111.943 108.800 0.185 0.000 2.596 48 G HA2 0.422 4.382 3.960 0.000 0.000 0.300 48 G HA3 0.422 4.382 3.960 0.000 0.000 0.300 48 G C -1.451 173.626 174.900 0.295 0.000 1.370 48 G CA -0.466 44.757 45.100 0.204 0.000 1.170 48 G HN 0.319 nan 8.290 nan 0.000 0.594 49 V N 3.003 123.011 119.914 0.155 0.000 2.427 49 V HA 0.416 4.536 4.120 0.000 0.000 0.268 49 V C -0.284 175.877 176.094 0.112 0.000 1.046 49 V CA -0.148 62.252 62.300 0.166 0.000 0.970 49 V CB -0.017 31.832 31.823 0.044 0.000 1.001 49 V HN 0.487 nan 8.190 nan 0.000 0.476 50 F N 5.531 125.493 119.950 0.021 0.000 2.397 50 F HA 0.721 5.248 4.527 0.000 0.000 0.331 50 F C 0.316 176.083 175.800 -0.055 0.000 1.090 50 F CA -0.913 57.096 58.000 0.014 0.000 1.065 50 F CB 1.244 40.257 39.000 0.022 0.000 1.184 50 F HN 0.226 nan 8.300 nan 0.000 0.499 51 I N 1.277 121.883 120.570 0.059 0.000 2.827 51 I HA 0.240 4.410 4.170 0.000 0.000 0.298 51 I C -0.911 175.167 176.117 -0.065 0.000 1.235 51 I CA -1.066 60.173 61.300 -0.101 0.000 1.021 51 I CB 2.670 40.415 38.000 -0.424 0.000 1.259 51 I HN 0.373 nan 8.210 nan 0.000 0.427 52 K N 4.313 124.668 120.400 -0.076 0.000 2.206 52 K HA 0.716 5.036 4.320 0.000 0.000 0.268 52 K C -0.695 175.756 176.600 -0.248 0.000 1.111 52 K CA -0.142 56.117 56.287 -0.045 0.000 0.955 52 K CB 0.996 33.523 32.500 0.045 0.000 1.406 52 K HN 0.654 nan 8.250 nan 0.000 0.427 53 A N 1.452 124.118 122.820 -0.256 0.000 2.599 53 A HA 0.899 5.219 4.320 0.000 0.000 0.290 53 A C -0.687 176.858 177.584 -0.066 0.000 1.101 53 A CA -0.329 51.486 52.037 -0.370 0.000 0.674 53 A CB 1.914 20.958 19.000 0.073 0.000 1.277 53 A HN 0.632 nan 8.150 nan 0.000 0.419 54 G N -1.157 107.738 108.800 0.159 0.000 2.352 54 G HA2 0.530 4.490 3.960 0.000 0.000 0.302 54 G HA3 0.530 4.490 3.960 0.000 0.000 0.302 54 G C 0.580 175.663 174.900 0.305 0.000 1.370 54 G CA 0.587 45.819 45.100 0.219 0.000 0.918 54 G HN 2.068 nan 8.290 nan 0.000 0.610 55 S N -0.499 115.277 115.700 0.126 0.000 2.488 55 S HA -0.182 4.288 4.470 0.000 0.000 0.246 55 S C 1.969 176.659 174.600 0.151 0.000 0.992 55 S CA 1.684 59.937 58.200 0.088 0.000 0.963 55 S CB -0.196 62.987 63.200 -0.029 0.000 0.754 55 S HN 0.829 nan 8.310 nan 0.000 0.519 56 R N -0.081 120.553 120.500 0.223 0.000 2.148 56 R HA -0.053 4.287 4.340 0.000 0.000 0.227 56 R C 0.906 177.307 176.300 0.167 0.000 1.103 56 R CA 1.232 57.420 56.100 0.146 0.000 0.983 56 R CB -0.233 30.144 30.300 0.128 0.000 0.874 56 R HN 0.565 nan 8.270 nan 0.000 0.451 57 Y N 0.746 121.119 120.300 0.123 0.000 2.466 57 Y HA 0.263 4.813 4.550 0.000 0.000 0.272 57 Y C 0.102 176.117 175.900 0.191 0.000 1.169 57 Y CA -0.385 57.792 58.100 0.129 0.000 1.285 57 Y CB 0.022 38.534 38.460 0.088 0.000 1.078 57 Y HN 0.007 nan 8.280 nan 0.000 0.523 58 E N 0.216 120.624 120.200 0.347 0.000 2.373 58 E HA 0.251 4.601 4.350 0.000 0.000 0.263 58 E C -0.190 176.501 176.600 0.151 0.000 1.073 58 E CA 0.075 56.626 56.400 0.252 0.000 0.894 58 E CB 0.786 30.577 29.700 0.151 0.000 1.008 58 E HN 0.032 nan 8.360 nan 0.000 0.420 59 T N 0.499 115.131 114.554 0.130 0.000 2.932 59 T HA 0.062 4.412 4.350 0.000 0.000 0.289 59 T C 1.119 175.869 174.700 0.083 0.000 1.039 59 T CA -0.740 61.416 62.100 0.092 0.000 1.024 59 T CB 1.609 70.530 68.868 0.088 0.000 1.090 59 T HN 0.487 nan 8.240 nan 0.000 0.496 60 T N 1.183 115.781 114.554 0.074 0.000 2.836 60 T HA -0.217 4.133 4.350 0.000 0.000 0.268 60 T C 1.829 176.591 174.700 0.102 0.000 1.080 60 T CA 1.842 63.996 62.100 0.089 0.000 1.128 60 T CB -0.523 68.387 68.868 0.070 0.000 0.839 60 T HN 0.700 nan 8.240 nan 0.000 0.507 61 A N 1.335 124.204 122.820 0.082 0.000 2.178 61 A HA 0.111 4.431 4.320 0.000 0.000 0.211 61 A C 1.561 179.183 177.584 0.063 0.000 1.157 61 A CA 1.033 53.116 52.037 0.076 0.000 0.780 61 A CB -0.045 18.993 19.000 0.064 0.000 0.828 61 A HN 0.728 nan 8.150 nan 0.000 0.476 62 N N -0.600 118.135 118.700 0.059 0.000 2.240 62 N HA 0.168 4.908 4.740 0.000 0.000 0.240 62 N C -0.357 175.143 175.510 -0.016 0.000 1.277 62 N CA -0.376 52.690 53.050 0.027 0.000 0.873 62 N CB -0.835 37.694 38.487 0.069 0.000 1.222 62 N HN 0.266 nan 8.380 nan 0.000 0.507 63 L N 0.767 121.982 121.223 -0.013 0.000 2.667 63 L HA 0.038 4.378 4.340 0.000 0.000 0.296 63 L C 1.627 178.424 176.870 -0.121 0.000 1.252 63 L CA 1.674 56.482 54.840 -0.054 0.000 0.891 63 L CB -0.090 41.930 42.059 -0.065 0.000 1.141 63 L HN 0.581 nan 8.230 nan 0.000 0.501 64 G N 1.225 109.962 108.800 -0.106 0.000 2.284 64 G HA2 -0.395 3.565 3.960 0.000 0.000 0.247 64 G HA3 -0.395 3.565 3.960 0.000 0.000 0.247 64 G C 0.987 175.778 174.900 -0.181 0.000 1.012 64 G CA 0.785 45.819 45.100 -0.110 0.000 0.618 64 G HN 0.703 nan 8.290 nan 0.000 0.521 65 T N 0.462 114.872 114.554 -0.241 0.000 2.822 65 T HA 0.106 4.456 4.350 0.000 0.000 0.270 65 T C 2.605 176.967 174.700 -0.563 0.000 1.064 65 T CA 2.855 64.740 62.100 -0.358 0.000 1.131 65 T CB -0.449 68.232 68.868 -0.311 0.000 0.858 65 T HN 1.411 nan 8.240 nan 0.000 0.483 66 A N -0.055 122.394 122.820 -0.619 0.000 1.872 66 A HA -0.033 4.287 4.320 0.000 0.000 0.214 66 A C 2.095 179.532 177.584 -0.245 0.000 1.187 66 A CA 1.923 53.572 52.037 -0.646 0.000 0.614 66 A CB -1.163 17.590 19.000 -0.411 0.000 0.826 66 A HN 0.851 nan 8.150 nan 0.000 0.442 67 H N -0.931 117.981 119.070 -0.264 0.000 2.253 67 H HA -0.174 4.382 4.556 0.000 0.000 0.296 67 H C 2.072 177.297 175.328 -0.173 0.000 1.074 67 H CA 1.620 57.562 56.048 -0.175 0.000 1.263 67 H CB -0.170 29.523 29.762 -0.114 0.000 1.363 67 H HN 0.317 nan 8.280 nan 0.000 0.489 68 L N 0.870 121.964 121.223 -0.215 0.000 2.051 68 L HA -0.194 4.146 4.340 0.000 0.000 0.214 68 L C 2.438 179.161 176.870 -0.244 0.000 1.076 68 L CA 1.466 56.119 54.840 -0.311 0.000 0.758 68 L CB -0.968 40.885 42.059 -0.343 0.000 0.890 68 L HN 0.430 nan 8.230 nan 0.000 0.433 69 L N -0.058 121.010 121.223 -0.259 0.000 2.042 69 L HA -0.239 4.101 4.340 0.000 0.000 0.210 69 L C 2.781 179.625 176.870 -0.043 0.000 1.076 69 L CA 2.265 56.981 54.840 -0.207 0.000 0.749 69 L CB -0.803 41.139 42.059 -0.194 0.000 0.893 69 L HN 0.445 nan 8.230 nan 0.000 0.432 70 R N -0.717 119.765 120.500 -0.031 0.000 2.091 70 R HA -0.168 4.172 4.340 0.000 0.000 0.238 70 R C 2.183 178.451 176.300 -0.054 0.000 1.136 70 R CA 1.996 58.068 56.100 -0.047 0.000 0.959 70 R CB -0.376 29.901 30.300 -0.038 0.000 0.856 70 R HN 0.486 nan 8.270 nan 0.000 0.437 71 L N -0.004 121.200 121.223 -0.032 0.000 2.313 71 L HA 0.059 4.399 4.340 0.000 0.000 0.214 71 L C 2.341 179.176 176.870 -0.058 0.000 1.119 71 L CA 0.694 55.505 54.840 -0.047 0.000 0.809 71 L CB -0.322 41.698 42.059 -0.066 0.000 0.933 71 L HN 0.295 nan 8.230 nan 0.000 0.449 72 A N 0.125 122.901 122.820 -0.073 0.000 2.235 72 A HA -0.069 4.251 4.320 0.000 0.000 0.208 72 A C 2.348 179.970 177.584 0.063 0.000 1.172 72 A CA 0.970 52.975 52.037 -0.054 0.000 0.786 72 A CB -0.426 18.460 19.000 -0.189 0.000 0.804 72 A HN 0.488 nan 8.150 nan 0.000 0.479 73 S N 1.247 116.999 115.700 0.086 0.000 2.407 73 S HA -0.136 4.334 4.470 0.000 0.000 0.235 73 S C -0.352 174.319 174.600 0.117 0.000 1.036 73 S CA 1.542 59.837 58.200 0.159 0.000 1.013 73 S CB -1.346 61.914 63.200 0.100 0.000 0.820 73 S HN 0.650 nan 8.310 nan 0.000 0.476 74 P HA 0.346 nan 4.420 nan 0.000 0.262 74 P C 0.156 177.491 177.300 0.057 0.000 1.304 74 P CA -0.129 62.997 63.100 0.043 0.000 0.859 74 P CB -0.015 31.688 31.700 0.006 0.000 1.310 75 L N 0.727 121.996 121.223 0.077 0.000 2.472 75 L HA 0.177 4.517 4.340 0.000 0.000 0.260 75 L C 1.187 178.109 176.870 0.087 0.000 1.209 75 L CA -0.385 54.502 54.840 0.078 0.000 0.817 75 L CB -0.118 41.993 42.059 0.087 0.000 1.106 75 L HN -0.034 nan 8.230 nan 0.000 0.479 76 T N -1.395 113.204 114.554 0.075 0.000 2.937 76 T HA 0.222 4.572 4.350 0.000 0.000 0.316 76 T C 0.178 174.902 174.700 0.039 0.000 1.079 76 T CA -0.574 61.571 62.100 0.074 0.000 1.131 76 T CB 0.523 69.441 68.868 0.082 0.000 1.000 76 T HN 0.800 nan 8.240 nan 0.000 0.549 77 T N -0.672 113.909 114.554 0.045 0.000 2.883 77 T HA 0.493 4.843 4.350 0.000 0.000 0.284 77 T C 0.838 175.547 174.700 0.014 0.000 1.041 77 T CA -1.249 60.855 62.100 0.006 0.000 1.007 77 T CB 1.621 70.505 68.868 0.027 0.000 1.220 77 T HN 0.519 nan 8.240 nan 0.000 0.552 78 K N -0.324 120.074 120.400 -0.004 0.000 2.296 78 K HA 0.155 4.475 4.320 0.000 0.000 0.200 78 K C 1.929 178.544 176.600 0.025 0.000 1.048 78 K CA 0.888 57.180 56.287 0.009 0.000 0.966 78 K CB -0.185 32.312 32.500 -0.006 0.000 0.754 78 K HN 0.753 nan 8.250 nan 0.000 0.466 79 G N -0.111 108.705 108.800 0.026 0.000 2.939 79 G HA2 0.343 4.303 3.960 0.000 0.000 0.216 79 G HA3 0.343 4.303 3.960 0.000 0.000 0.216 79 G C -0.191 174.736 174.900 0.045 0.000 1.125 79 G CA 0.121 45.237 45.100 0.026 0.000 0.766 79 G HN 0.231 nan 8.290 nan 0.000 0.541 80 A N 0.360 123.229 122.820 0.082 0.000 2.488 80 A HA 0.676 4.996 4.320 0.000 0.000 0.298 80 A C -0.115 177.563 177.584 0.157 0.000 1.044 80 A CA -0.182 51.949 52.037 0.157 0.000 0.693 80 A CB 1.085 20.248 19.000 0.271 0.000 1.272 80 A HN 0.697 nan 8.150 nan 0.000 0.402 81 S N 1.147 116.951 115.700 0.172 0.000 2.601 81 S HA 0.408 4.878 4.470 0.000 0.000 0.271 81 S C 1.316 176.014 174.600 0.163 0.000 1.305 81 S CA 0.301 58.602 58.200 0.168 0.000 1.022 81 S CB 1.488 64.805 63.200 0.196 0.000 0.940 81 S HN 1.587 nan 8.310 nan 0.000 0.525 82 S N 1.250 117.040 115.700 0.149 0.000 2.392 82 S HA -0.207 4.263 4.470 0.000 0.000 0.232 82 S C 1.364 176.034 174.600 0.115 0.000 1.041 82 S CA 1.735 60.005 58.200 0.117 0.000 1.026 82 S CB -0.902 62.371 63.200 0.122 0.000 0.845 82 S HN 0.732 nan 8.310 nan 0.000 0.465 83 F N 2.020 121.985 119.950 0.025 0.000 2.051 83 F HA 0.042 4.569 4.527 0.000 0.000 0.296 83 F C 2.540 178.326 175.800 -0.022 0.000 1.122 83 F CA 1.995 59.999 58.000 0.006 0.000 1.201 83 F CB -0.684 38.328 39.000 0.021 0.000 0.978 83 F HN 0.099 nan 8.300 nan 0.000 0.472 84 R N 0.359 120.868 120.500 0.015 0.000 2.096 84 R HA -0.149 4.191 4.340 0.000 0.000 0.235 84 R C 2.346 178.461 176.300 -0.308 0.000 1.127 84 R CA 1.879 57.913 56.100 -0.111 0.000 0.968 84 R CB -0.500 29.898 30.300 0.163 0.000 0.861 84 R HN 0.420 nan 8.270 nan 0.000 0.440 85 I N -0.349 120.099 120.570 -0.204 0.000 2.163 85 I HA -0.313 3.857 4.170 0.000 0.000 0.243 85 I C 2.030 177.847 176.117 -0.501 0.000 1.085 85 I CA 1.644 62.702 61.300 -0.404 0.000 1.347 85 I CB -0.393 37.566 38.000 -0.070 0.000 1.044 85 I HN 0.217 nan 8.210 nan 0.000 0.408 86 T N 0.042 114.397 114.554 -0.331 0.000 2.770 86 T HA -0.036 4.314 4.350 0.000 0.000 0.258 86 T C 2.067 176.550 174.700 -0.362 0.000 1.039 86 T CA 0.696 62.620 62.100 -0.293 0.000 1.143 86 T CB -0.089 68.662 68.868 -0.195 0.000 0.866 86 T HN 0.138 nan 8.240 nan 0.000 0.428 87 R N 1.049 121.260 120.500 -0.482 0.000 2.081 87 R HA 0.018 4.358 4.340 0.000 0.000 0.235 87 R C 2.760 178.836 176.300 -0.373 0.000 1.131 87 R CA 1.501 57.320 56.100 -0.468 0.000 0.960 87 R CB -1.429 28.431 30.300 -0.733 0.000 0.856 87 R HN 0.500 nan 8.270 nan 0.000 0.436 88 G N 1.357 109.886 108.800 -0.452 0.000 2.491 88 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 88 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 88 G C 1.642 176.325 174.900 -0.361 0.000 1.180 88 G CA 0.858 45.708 45.100 -0.416 0.000 0.774 88 G HN 0.267 nan 8.290 nan 0.000 0.562 89 I N 0.485 120.767 120.570 -0.480 0.000 2.286 89 I HA -0.136 4.034 4.170 0.000 0.000 0.248 89 I C 2.752 178.764 176.117 -0.175 0.000 1.115 89 I CA 1.188 62.333 61.300 -0.259 0.000 1.392 89 I CB -0.274 37.587 38.000 -0.233 0.000 1.065 89 I HN 0.276 nan 8.210 nan 0.000 0.418 90 E N 0.926 121.010 120.200 -0.193 0.000 2.150 90 E HA -0.160 4.190 4.350 0.000 0.000 0.193 90 E C 2.270 178.789 176.600 -0.134 0.000 0.985 90 E CA 1.016 57.329 56.400 -0.144 0.000 0.814 90 E CB -0.122 29.492 29.700 -0.144 0.000 0.752 90 E HN 0.491 nan 8.360 nan 0.000 0.466 91 A N 1.156 123.883 122.820 -0.154 0.000 2.131 91 A HA -0.108 4.212 4.320 0.000 0.000 0.220 91 A C 1.893 179.372 177.584 -0.176 0.000 1.158 91 A CA 1.310 53.263 52.037 -0.140 0.000 0.665 91 A CB -0.220 18.704 19.000 -0.128 0.000 0.795 91 A HN 0.201 nan 8.150 nan 0.000 0.460 92 V N -5.183 114.609 119.914 -0.204 0.000 2.838 92 V HA 0.618 4.738 4.120 0.000 0.000 0.363 92 V C 0.848 176.854 176.094 -0.146 0.000 1.324 92 V CA 0.067 62.179 62.300 -0.313 0.000 1.220 92 V CB -0.797 30.712 31.823 -0.523 0.000 1.328 92 V HN 1.268 nan 8.190 nan 0.000 0.595 93 G N 0.332 109.077 108.800 -0.091 0.000 2.296 93 G HA2 -0.173 3.787 3.960 0.000 0.000 0.282 93 G HA3 -0.173 3.787 3.960 0.000 0.000 0.282 93 G C 0.647 175.534 174.900 -0.022 0.000 1.014 93 G CA 0.563 45.639 45.100 -0.040 0.000 0.812 93 G HN 1.465 nan 8.290 nan 0.000 0.508 94 G N -0.939 107.837 108.800 -0.040 0.000 2.588 94 G HA2 0.767 4.727 3.960 0.000 0.000 0.281 94 G HA3 0.767 4.727 3.960 0.000 0.000 0.281 94 G C 0.240 175.128 174.900 -0.021 0.000 1.236 94 G CA 0.707 45.798 45.100 -0.015 0.000 0.969 94 G HN 1.827 nan 8.290 nan 0.000 0.504 95 S N -1.538 114.159 115.700 -0.006 0.000 2.537 95 S HA 0.599 5.069 4.470 0.000 0.000 0.270 95 S C -1.682 172.916 174.600 -0.003 0.000 1.142 95 S CA -0.761 57.432 58.200 -0.010 0.000 0.870 95 S CB 1.959 65.163 63.200 0.007 0.000 1.112 95 S HN 1.269 nan 8.310 nan 0.000 0.466 96 L N 2.307 123.516 121.223 -0.024 0.000 2.470 96 L HA 0.879 5.219 4.340 0.000 0.000 0.268 96 L C -0.970 175.852 176.870 -0.081 0.000 0.964 96 L CA 0.134 54.961 54.840 -0.021 0.000 0.839 96 L CB 1.729 43.783 42.059 -0.009 0.000 1.276 96 L HN 1.077 nan 8.230 nan 0.000 0.403 97 S N 3.071 118.693 115.700 -0.131 0.000 2.618 97 S HA 0.907 5.377 4.470 0.000 0.000 0.277 97 S C -1.206 173.093 174.600 -0.502 0.000 1.138 97 S CA -0.851 57.142 58.200 -0.344 0.000 0.844 97 S CB 2.060 64.981 63.200 -0.465 0.000 1.127 97 S HN 0.419 nan 8.310 nan 0.000 0.474 98 V N 2.281 121.777 119.914 -0.697 0.000 2.419 98 V HA 0.414 4.534 4.120 0.000 0.000 0.287 98 V C -1.816 173.880 176.094 -0.664 0.000 1.017 98 V CA -0.543 61.335 62.300 -0.704 0.000 0.844 98 V CB 0.402 31.801 31.823 -0.706 0.000 1.011 98 V HN 0.872 nan 8.190 nan 0.000 0.429 99 Y N 2.415 122.565 120.300 -0.249 0.000 2.361 99 Y HA 0.757 5.307 4.550 0.000 0.000 0.332 99 Y C 0.603 176.402 175.900 -0.169 0.000 1.101 99 Y CA -0.706 57.291 58.100 -0.172 0.000 1.137 99 Y CB 2.111 40.492 38.460 -0.133 0.000 1.207 99 Y HN 0.634 nan 8.280 nan 0.000 0.463 100 S N 0.219 115.922 115.700 0.005 0.000 2.543 100 S HA 0.631 5.101 4.470 0.000 0.000 0.271 100 S C -0.536 174.042 174.600 -0.036 0.000 1.148 100 S CA -0.673 57.514 58.200 -0.023 0.000 0.914 100 S CB 1.250 64.416 63.200 -0.056 0.000 1.096 100 S HN 0.807 nan 8.310 nan 0.000 0.471 101 T N 0.503 115.060 114.554 0.005 0.000 2.888 101 T HA 0.508 4.858 4.350 0.000 0.000 0.283 101 T C 1.090 175.784 174.700 -0.010 0.000 1.013 101 T CA -0.867 61.242 62.100 0.015 0.000 0.938 101 T CB 0.567 69.498 68.868 0.105 0.000 1.298 101 T HN 0.649 nan 8.240 nan 0.000 0.580 102 R N 0.705 121.194 120.500 -0.019 0.000 2.237 102 R HA 0.002 4.342 4.340 0.000 0.000 0.219 102 R C 1.638 177.950 176.300 0.019 0.000 1.080 102 R CA 1.568 57.626 56.100 -0.070 0.000 0.995 102 R CB -0.069 30.107 30.300 -0.207 0.000 0.875 102 R HN 0.875 nan 8.270 nan 0.000 0.462 103 E N -0.005 120.238 120.200 0.072 0.000 2.846 103 E HA 0.061 4.411 4.350 0.000 0.000 0.211 103 E C -0.908 175.778 176.600 0.143 0.000 0.975 103 E CA -0.429 56.072 56.400 0.168 0.000 1.211 103 E CB 0.525 30.326 29.700 0.169 0.000 1.052 103 E HN -0.019 nan 8.360 nan 0.000 0.487 104 K N 0.543 121.002 120.400 0.098 0.000 2.543 104 K HA 0.489 4.809 4.320 0.000 0.000 0.255 104 K C -1.354 175.273 176.600 0.046 0.000 0.934 104 K CA -0.566 55.768 56.287 0.078 0.000 0.810 104 K CB 1.831 34.402 32.500 0.119 0.000 1.315 104 K HN 0.023 nan 8.250 nan 0.000 0.433 105 M N 2.710 122.321 119.600 0.019 0.000 2.142 105 M HA 0.343 4.823 4.480 0.000 0.000 0.299 105 M C -1.107 175.176 176.300 -0.029 0.000 0.960 105 M CA -0.601 54.704 55.300 0.007 0.000 0.920 105 M CB 2.635 35.297 32.600 0.103 0.000 1.541 105 M HN 0.779 nan 8.290 nan 0.000 0.429 106 T N 2.735 117.219 114.554 -0.117 0.000 2.771 106 T HA 0.471 4.821 4.350 0.000 0.000 0.281 106 T C -1.157 173.446 174.700 -0.162 0.000 0.982 106 T CA -0.312 61.631 62.100 -0.261 0.000 0.978 106 T CB 0.461 69.018 68.868 -0.520 0.000 0.930 106 T HN 0.287 nan 8.240 nan 0.000 0.447 107 Y N 2.853 123.036 120.300 -0.194 0.000 2.491 107 Y HA 0.455 5.005 4.550 0.000 0.000 0.334 107 Y C 0.835 176.694 175.900 -0.069 0.000 0.969 107 Y CA -1.172 56.874 58.100 -0.090 0.000 1.241 107 Y CB 0.330 38.770 38.460 -0.034 0.000 1.105 107 Y HN 0.826 nan 8.280 nan 0.000 0.503 108 C N 1.895 121.236 119.300 0.068 0.000 2.719 108 C HA 1.005 5.465 4.460 0.000 0.000 0.327 108 C C -0.105 174.939 174.990 0.090 0.000 1.238 108 C CA -1.182 57.890 59.018 0.091 0.000 1.727 108 C CB 0.857 28.655 27.740 0.096 0.000 2.256 108 C HN 0.680 nan 8.230 nan 0.000 0.489 109 V N -1.354 118.613 119.914 0.089 0.000 3.078 109 V HA 0.824 4.944 4.120 0.000 0.000 0.311 109 V C -1.008 175.128 176.094 0.070 0.000 1.138 109 V CA -0.382 61.961 62.300 0.073 0.000 1.007 109 V CB 1.854 33.722 31.823 0.075 0.000 1.045 109 V HN 1.069 nan 8.190 nan 0.000 0.432 110 E N 0.948 121.184 120.200 0.059 0.000 2.392 110 E HA 0.852 5.202 4.350 0.000 0.000 0.269 110 E C -1.117 175.514 176.600 0.051 0.000 0.924 110 E CA -0.308 56.124 56.400 0.054 0.000 0.784 110 E CB 2.451 32.182 29.700 0.052 0.000 1.292 110 E HN 1.383 nan 8.360 nan 0.000 0.447 111 C N -1.375 117.958 119.300 0.054 0.000 2.986 111 C HA 0.365 4.825 4.460 0.000 0.000 0.326 111 C C -1.635 173.397 174.990 0.070 0.000 1.335 111 C CA -1.123 57.938 59.018 0.071 0.000 1.223 111 C CB -0.479 27.318 27.740 0.095 0.000 1.354 111 C HN 0.726 nan 8.230 nan 0.000 0.447 112 L N 2.035 123.319 121.223 0.102 0.000 2.350 112 L HA 0.467 4.807 4.340 0.000 0.000 0.275 112 L C 1.858 178.732 176.870 0.006 0.000 1.099 112 L CA -0.512 54.364 54.840 0.060 0.000 0.808 112 L CB 0.550 42.660 42.059 0.085 0.000 1.149 112 L HN 0.842 nan 8.230 nan 0.000 0.442 113 R N 0.896 121.383 120.500 -0.022 0.000 2.190 113 R HA -0.255 4.085 4.340 0.000 0.000 0.255 113 R C 1.142 177.382 176.300 -0.100 0.000 1.143 113 R CA 2.146 58.215 56.100 -0.051 0.000 0.965 113 R CB -0.487 29.783 30.300 -0.050 0.000 0.889 113 R HN 0.702 nan 8.270 nan 0.000 0.448 114 D N -0.534 119.751 120.400 -0.192 0.000 2.265 114 D HA -0.121 4.519 4.640 0.000 0.000 0.208 114 D C 1.256 177.277 176.300 -0.465 0.000 0.977 114 D CA 1.212 54.992 54.000 -0.365 0.000 0.871 114 D CB -0.121 40.350 40.800 -0.549 0.000 0.925 114 D HN 0.481 nan 8.370 nan 0.000 0.485 115 H N -0.838 118.235 119.070 0.004 0.000 2.672 115 H HA 0.199 4.755 4.556 0.000 0.000 0.277 115 H C 2.015 177.346 175.328 0.005 0.000 1.074 115 H CA -0.141 55.911 56.048 0.008 0.000 1.173 115 H CB 0.472 30.243 29.762 0.015 0.000 1.558 115 H HN -0.044 nan 8.280 nan 0.000 0.539 116 V N 2.114 122.061 119.914 0.055 0.000 2.252 116 V HA -0.324 3.796 4.120 0.000 0.000 0.249 116 V C 2.435 178.534 176.094 0.009 0.000 1.056 116 V CA 2.448 64.765 62.300 0.028 0.000 1.022 116 V CB -0.338 31.480 31.823 -0.008 0.000 0.641 116 V HN 0.564 nan 8.190 nan 0.000 0.445 117 D N -0.582 119.811 120.400 -0.012 0.000 2.190 117 D HA -0.215 4.425 4.640 0.000 0.000 0.200 117 D C 1.854 178.124 176.300 -0.050 0.000 0.992 117 D CA 2.070 56.042 54.000 -0.047 0.000 0.854 117 D CB -0.639 40.137 40.800 -0.040 0.000 0.936 117 D HN 0.492 nan 8.370 nan 0.000 0.462 118 T N 0.843 115.411 114.554 0.023 0.000 2.735 118 T HA -0.042 4.308 4.350 0.000 0.000 0.256 118 T C 2.346 177.089 174.700 0.072 0.000 1.042 118 T CA 1.174 63.300 62.100 0.045 0.000 1.147 118 T CB -0.464 68.479 68.868 0.126 0.000 0.865 118 T HN 0.036 nan 8.240 nan 0.000 0.421 119 V N 1.657 121.646 119.914 0.125 0.000 2.568 119 V HA -0.187 3.933 4.120 0.000 0.000 0.253 119 V C 2.474 178.628 176.094 0.100 0.000 1.072 119 V CA 1.496 63.901 62.300 0.175 0.000 1.084 119 V CB -0.744 31.148 31.823 0.115 0.000 0.676 119 V HN 0.338 nan 8.190 nan 0.000 0.469 120 M N 0.524 120.119 119.600 -0.008 0.000 2.108 120 M HA -0.181 4.299 4.480 0.000 0.000 0.261 120 M C 2.078 178.282 176.300 -0.161 0.000 1.066 120 M CA 2.152 57.405 55.300 -0.079 0.000 1.107 120 M CB -0.636 31.887 32.600 -0.130 0.000 1.356 120 M HN 0.516 nan 8.290 nan 0.000 0.406 121 E N -0.967 119.066 120.200 -0.279 0.000 2.035 121 E HA -0.284 4.066 4.350 0.000 0.000 0.204 121 E C 1.935 178.324 176.600 -0.353 0.000 1.025 121 E CA 2.383 58.533 56.400 -0.417 0.000 0.835 121 E CB -0.588 28.748 29.700 -0.607 0.000 0.764 121 E HN 0.672 nan 8.360 nan 0.000 0.457 122 Y N 0.325 120.600 120.300 -0.041 0.000 2.114 122 Y HA -0.239 4.311 4.550 0.000 0.000 0.282 122 Y C 2.458 178.355 175.900 -0.005 0.000 1.165 122 Y CA 1.020 59.110 58.100 -0.017 0.000 1.148 122 Y CB -0.647 37.806 38.460 -0.012 0.000 0.972 122 Y HN 0.228 nan 8.280 nan 0.000 0.504 123 L N 0.564 121.860 121.223 0.122 0.000 1.990 123 L HA -0.238 4.102 4.340 0.000 0.000 0.213 123 L C 2.255 179.139 176.870 0.023 0.000 1.072 123 L CA 1.615 56.506 54.840 0.085 0.000 0.755 123 L CB -1.166 40.932 42.059 0.064 0.000 0.889 123 L HN 0.412 nan 8.230 nan 0.000 0.432 124 L N -0.501 120.702 121.223 -0.034 0.000 1.989 124 L HA -0.276 4.064 4.340 0.000 0.000 0.211 124 L C 2.440 179.293 176.870 -0.028 0.000 1.071 124 L CA 1.989 56.799 54.840 -0.050 0.000 0.749 124 L CB -0.658 41.332 42.059 -0.115 0.000 0.890 124 L HN 0.441 nan 8.230 nan 0.000 0.431 125 N N -0.222 118.460 118.700 -0.030 0.000 2.061 125 N HA -0.198 4.542 4.740 0.000 0.000 0.193 125 N C 1.809 177.324 175.510 0.009 0.000 1.030 125 N CA 1.942 54.988 53.050 -0.006 0.000 0.856 125 N CB -0.387 38.103 38.487 0.004 0.000 1.023 125 N HN 0.285 nan 8.380 nan 0.000 0.424 126 V N 1.224 121.163 119.914 0.042 0.000 2.255 126 V HA -0.236 3.884 4.120 0.000 0.000 0.247 126 V C 2.535 178.615 176.094 -0.025 0.000 1.051 126 V CA 2.340 64.674 62.300 0.057 0.000 1.018 126 V CB -1.241 30.668 31.823 0.143 0.000 0.641 126 V HN 0.529 nan 8.190 nan 0.000 0.445 127 T N -1.892 112.593 114.554 -0.115 0.000 2.951 127 T HA -0.111 4.239 4.350 0.000 0.000 0.268 127 T C 1.469 176.163 174.700 -0.010 0.000 1.073 127 T CA 1.572 63.564 62.100 -0.179 0.000 1.134 127 T CB -0.366 68.328 68.868 -0.291 0.000 0.884 127 T HN 0.624 nan 8.240 nan 0.000 0.479 128 T N -2.192 112.349 114.554 -0.021 0.000 3.145 128 T HA 0.711 5.061 4.350 0.000 0.000 0.281 128 T C 0.729 175.409 174.700 -0.033 0.000 1.003 128 T CA -0.025 62.072 62.100 -0.004 0.000 0.901 128 T CB 0.298 69.175 68.868 0.015 0.000 1.112 128 T HN 0.436 nan 8.240 nan 0.000 0.535 129 A N 2.102 124.882 122.820 -0.065 0.000 2.579 129 A HA 0.502 4.822 4.320 0.000 0.000 0.254 129 A C -2.916 174.577 177.584 -0.151 0.000 0.873 129 A CA -0.813 51.175 52.037 -0.081 0.000 1.106 129 A CB 0.475 19.454 19.000 -0.035 0.000 1.222 129 A HN 0.410 nan 8.150 nan 0.000 0.470 130 P HA 0.152 nan 4.420 nan 0.000 0.271 130 P C 0.040 176.972 177.300 -0.612 0.000 1.220 130 P CA 0.424 63.198 63.100 -0.543 0.000 0.768 130 P CB 1.282 32.374 31.700 -1.014 0.000 0.848 131 E N 2.227 122.211 120.200 -0.360 0.000 2.340 131 E HA 0.070 4.420 4.350 0.000 0.000 0.194 131 E C 0.100 176.603 176.600 -0.162 0.000 0.996 131 E CA -0.217 56.083 56.400 -0.168 0.000 0.869 131 E CB -0.256 29.401 29.700 -0.071 0.000 0.835 131 E HN 0.502 nan 8.360 nan 0.000 0.493 132 F N 2.082 121.893 119.950 -0.233 0.000 2.694 132 F HA -0.284 4.243 4.527 0.000 0.000 0.215 132 F C 0.100 175.699 175.800 -0.336 0.000 1.032 132 F CA -0.323 57.472 58.000 -0.342 0.000 0.871 132 F CB -1.297 37.355 39.000 -0.580 0.000 0.776 132 F HN -0.001 nan 8.300 nan 0.000 0.850 133 R N 1.159 121.498 120.500 -0.269 0.000 2.489 133 R HA 0.018 4.358 4.340 0.000 0.000 0.287 133 R C -1.456 174.441 176.300 -0.670 0.000 1.053 133 R CA -1.292 54.394 56.100 -0.689 0.000 1.036 133 R CB 0.093 29.640 30.300 -1.256 0.000 0.966 133 R HN 0.011 nan 8.270 nan 0.000 0.432 134 P HA -0.240 nan 4.420 nan 0.000 0.217 134 P C 0.775 178.024 177.300 -0.085 0.000 1.158 134 P CA 1.634 64.627 63.100 -0.179 0.000 0.887 134 P CB -0.045 31.662 31.700 0.011 0.000 0.792 135 W N 0.281 121.591 121.300 0.017 0.000 2.381 135 W HA -0.015 4.645 4.660 0.000 0.000 0.321 135 W C 1.965 178.485 176.519 0.001 0.000 1.196 135 W CA 0.901 58.249 57.345 0.006 0.000 1.304 135 W CB -1.713 27.752 29.460 0.009 0.000 1.166 135 W HN -0.095 nan 8.180 nan 0.000 0.473 136 E N 0.871 120.933 120.200 -0.229 0.000 2.113 136 E HA -0.305 4.045 4.350 0.000 0.000 0.210 136 E C 2.151 178.703 176.600 -0.080 0.000 1.040 136 E CA 2.677 59.029 56.400 -0.080 0.000 0.847 136 E CB -0.670 28.920 29.700 -0.184 0.000 0.755 136 E HN 0.226 nan 8.360 nan 0.000 0.459 137 V N 0.919 120.739 119.914 -0.156 0.000 2.233 137 V HA -0.296 3.824 4.120 0.000 0.000 0.247 137 V C 2.412 178.446 176.094 -0.100 0.000 1.050 137 V CA 2.372 64.580 62.300 -0.154 0.000 1.010 137 V CB -0.939 30.767 31.823 -0.195 0.000 0.637 137 V HN 0.354 nan 8.190 nan 0.000 0.444 138 T N -0.388 114.133 114.554 -0.055 0.000 2.685 138 T HA -0.248 4.102 4.350 0.000 0.000 0.268 138 T C 1.539 176.233 174.700 -0.010 0.000 1.034 138 T CA 1.892 63.981 62.100 -0.019 0.000 1.149 138 T CB -0.406 68.484 68.868 0.035 0.000 0.860 138 T HN 0.491 nan 8.240 nan 0.000 0.449 139 D N 0.157 120.568 120.400 0.018 0.000 2.355 139 D HA 0.072 4.712 4.640 0.000 0.000 0.218 139 D C 1.750 178.041 176.300 -0.014 0.000 1.004 139 D CA 0.219 54.230 54.000 0.018 0.000 0.880 139 D CB 0.110 40.945 40.800 0.059 0.000 0.911 139 D HN 0.262 nan 8.370 nan 0.000 0.528 140 L N 0.450 121.647 121.223 -0.044 0.000 2.298 140 L HA 0.047 4.387 4.340 0.000 0.000 0.209 140 L C 2.061 178.871 176.870 -0.100 0.000 1.084 140 L CA 1.051 55.850 54.840 -0.069 0.000 0.816 140 L CB -0.138 41.867 42.059 -0.091 0.000 0.967 140 L HN -0.188 nan 8.230 nan 0.000 0.460 141 Q N 0.811 120.543 119.800 -0.113 0.000 2.112 141 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 141 Q C -0.617 175.310 176.000 -0.122 0.000 0.987 141 Q CA 2.200 57.920 55.803 -0.138 0.000 0.858 141 Q CB -1.388 27.273 28.738 -0.129 0.000 0.905 141 Q HN 0.486 nan 8.270 nan 0.000 0.420 142 P HA -0.203 nan 4.420 nan 0.000 0.223 142 P C 1.003 178.254 177.300 -0.082 0.000 1.144 142 P CA 1.293 64.348 63.100 -0.076 0.000 0.783 142 P CB 0.128 31.797 31.700 -0.052 0.000 0.771 143 Q N 0.469 120.216 119.800 -0.089 0.000 2.167 143 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 143 Q C 2.292 178.232 176.000 -0.100 0.000 0.970 143 Q CA 1.207 56.961 55.803 -0.082 0.000 0.855 143 Q CB -1.159 27.533 28.738 -0.077 0.000 0.911 143 Q HN 0.211 nan 8.270 nan 0.000 0.438 144 L N 0.131 121.258 121.223 -0.161 0.000 2.043 144 L HA -0.253 4.087 4.340 0.000 0.000 0.212 144 L C 2.511 179.316 176.870 -0.108 0.000 1.075 144 L CA 1.789 56.506 54.840 -0.206 0.000 0.752 144 L CB -0.583 41.276 42.059 -0.333 0.000 0.891 144 L HN 0.227 nan 8.230 nan 0.000 0.432 145 K N -0.202 120.131 120.400 -0.111 0.000 2.074 145 K HA -0.190 4.130 4.320 0.000 0.000 0.209 145 K C 1.957 178.500 176.600 -0.094 0.000 1.048 145 K CA 1.526 57.751 56.287 -0.104 0.000 0.926 145 K CB -0.027 32.420 32.500 -0.088 0.000 0.713 145 K HN 0.089 nan 8.250 nan 0.000 0.444 146 V N 0.785 120.656 119.914 -0.072 0.000 2.231 146 V HA -0.222 3.898 4.120 0.000 0.000 0.240 146 V C 1.919 177.981 176.094 -0.052 0.000 1.039 146 V CA 2.174 64.440 62.300 -0.057 0.000 0.998 146 V CB -0.558 31.239 31.823 -0.043 0.000 0.639 146 V HN 0.436 nan 8.190 nan 0.000 0.451 147 D N 0.065 120.450 120.400 -0.025 0.000 2.170 147 D HA -0.294 4.346 4.640 0.000 0.000 0.193 147 D C 2.148 178.414 176.300 -0.058 0.000 1.004 147 D CA 2.031 56.036 54.000 0.009 0.000 0.860 147 D CB -0.160 40.706 40.800 0.110 0.000 0.931 147 D HN 0.401 nan 8.370 nan 0.000 0.448 148 K N -0.686 119.666 120.400 -0.078 0.000 2.155 148 K HA -0.013 4.307 4.320 0.000 0.000 0.203 148 K C 1.975 178.420 176.600 -0.258 0.000 1.052 148 K CA 1.036 57.168 56.287 -0.258 0.000 0.948 148 K CB -0.137 32.250 32.500 -0.190 0.000 0.728 148 K HN 0.161 nan 8.250 nan 0.000 0.448 149 A N 0.846 123.565 122.820 -0.168 0.000 1.968 149 A HA -0.079 4.241 4.320 0.000 0.000 0.217 149 A C 2.153 179.713 177.584 -0.041 0.000 1.169 149 A CA 1.453 53.421 52.037 -0.116 0.000 0.638 149 A CB -0.607 18.337 19.000 -0.092 0.000 0.812 149 A HN 0.294 nan 8.150 nan 0.000 0.446 150 V N -2.651 117.235 119.914 -0.045 0.000 2.591 150 V HA 0.073 4.194 4.120 0.000 0.000 0.249 150 V C 2.374 178.460 176.094 -0.014 0.000 1.053 150 V CA 1.688 63.976 62.300 -0.020 0.000 1.068 150 V CB -1.041 30.771 31.823 -0.019 0.000 0.689 150 V HN 0.458 nan 8.190 nan 0.000 0.462 151 A N 0.170 122.958 122.820 -0.053 0.000 1.873 151 A HA -0.011 4.309 4.320 0.000 0.000 0.215 151 A C 1.825 179.398 177.584 -0.018 0.000 1.186 151 A CA 1.760 53.752 52.037 -0.076 0.000 0.616 151 A CB -1.009 17.792 19.000 -0.331 0.000 0.823 151 A HN 0.556 nan 8.150 nan 0.000 0.442 152 F N 1.042 120.864 119.950 -0.214 0.000 2.724 152 F HA -0.063 4.464 4.527 0.000 0.000 0.297 152 F C 2.301 178.048 175.800 -0.088 0.000 1.200 152 F CA 0.758 58.674 58.000 -0.139 0.000 1.468 152 F CB -0.390 38.527 39.000 -0.138 0.000 1.116 152 F HN 0.382 nan 8.300 nan 0.000 0.599 153 Q N -0.831 119.006 119.800 0.062 0.000 2.297 153 Q HA -0.019 4.321 4.340 0.000 0.000 0.204 153 Q C 0.433 176.437 176.000 0.008 0.000 0.962 153 Q CA 0.622 56.449 55.803 0.040 0.000 0.879 153 Q CB -0.031 28.724 28.738 0.029 0.000 0.947 153 Q HN 0.180 nan 8.270 nan 0.000 0.462 154 S N 1.874 117.553 115.700 -0.034 0.000 2.410 154 S HA 0.168 4.639 4.470 0.000 0.000 0.304 154 S C -2.002 172.515 174.600 -0.137 0.000 1.095 154 S CA -1.166 57.002 58.200 -0.052 0.000 1.089 154 S CB 1.362 64.537 63.200 -0.042 0.000 0.968 154 S HN 0.026 nan 8.310 nan 0.000 0.480 155 P HA -0.217 nan 4.420 nan 0.000 0.217 155 P C 1.760 178.877 177.300 -0.306 0.000 1.148 155 P CA 0.796 63.668 63.100 -0.381 0.000 0.828 155 P CB 0.145 31.399 31.700 -0.744 0.000 0.783 156 Q N 0.048 119.776 119.800 -0.120 0.000 2.047 156 Q HA -0.242 4.098 4.340 0.000 0.000 0.211 156 Q C 2.000 177.950 176.000 -0.083 0.000 1.005 156 Q CA 2.342 58.163 55.803 0.030 0.000 0.866 156 Q CB -1.005 27.737 28.738 0.007 0.000 0.938 156 Q HN 0.136 nan 8.270 nan 0.000 0.414 157 V N 0.481 120.287 119.914 -0.180 0.000 2.515 157 V HA -0.117 4.003 4.120 0.000 0.000 0.250 157 V C 2.123 177.963 176.094 -0.424 0.000 1.058 157 V CA 2.258 64.397 62.300 -0.268 0.000 1.064 157 V CB -0.775 30.858 31.823 -0.317 0.000 0.675 157 V HN 0.594 nan 8.190 nan 0.000 0.461 158 G N 0.089 108.595 108.800 -0.489 0.000 2.421 158 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 158 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 158 G C 1.721 176.517 174.900 -0.174 0.000 1.171 158 G CA 1.723 46.568 45.100 -0.425 0.000 0.775 158 G HN 0.771 nan 8.290 nan 0.000 0.543 159 V N -0.695 119.153 119.914 -0.110 0.000 2.427 159 V HA 0.014 4.134 4.120 0.000 0.000 0.248 159 V C 2.711 178.808 176.094 0.004 0.000 1.051 159 V CA 1.272 63.550 62.300 -0.037 0.000 1.048 159 V CB -0.622 31.198 31.823 -0.004 0.000 0.666 159 V HN 0.313 nan 8.190 nan 0.000 0.456 160 L N -0.302 120.924 121.223 0.006 0.000 2.042 160 L HA -0.112 4.228 4.340 0.000 0.000 0.210 160 L C 3.126 180.058 176.870 0.103 0.000 1.076 160 L CA 2.003 56.881 54.840 0.064 0.000 0.749 160 L CB -0.817 41.261 42.059 0.031 0.000 0.893 160 L HN 0.356 nan 8.230 nan 0.000 0.432 161 E N 0.406 120.610 120.200 0.005 0.000 2.023 161 E HA -0.213 4.137 4.350 0.000 0.000 0.196 161 E C 1.884 178.554 176.600 0.116 0.000 1.003 161 E CA 1.227 57.651 56.400 0.039 0.000 0.809 161 E CB -0.453 29.296 29.700 0.081 0.000 0.755 161 E HN 0.503 nan 8.360 nan 0.000 0.449 162 N N 0.863 119.619 118.700 0.094 0.000 2.453 162 N HA -0.121 4.619 4.740 0.000 0.000 0.183 162 N C 1.873 177.443 175.510 0.100 0.000 1.041 162 N CA 0.290 53.398 53.050 0.097 0.000 0.900 162 N CB -0.165 38.353 38.487 0.052 0.000 0.961 162 N HN 0.079 nan 8.380 nan 0.000 0.443 163 L N 1.097 122.395 121.223 0.124 0.000 1.961 163 L HA -0.117 4.223 4.340 0.000 0.000 0.209 163 L C 1.806 178.789 176.870 0.190 0.000 1.075 163 L CA 1.902 56.806 54.840 0.107 0.000 0.749 163 L CB -1.042 41.083 42.059 0.110 0.000 0.890 163 L HN 0.100 nan 8.230 nan 0.000 0.433 164 H N -0.331 118.834 119.070 0.159 0.000 2.431 164 H HA -0.146 4.410 4.556 0.000 0.000 0.297 164 H C 2.082 177.563 175.328 0.254 0.000 1.115 164 H CA 1.518 57.715 56.048 0.248 0.000 1.277 164 H CB -0.632 29.210 29.762 0.134 0.000 1.372 164 H HN 0.528 nan 8.280 nan 0.000 0.516 165 A N 0.145 123.146 122.820 0.301 0.000 2.015 165 A HA 0.082 4.402 4.320 0.000 0.000 0.219 165 A C 2.370 180.146 177.584 0.320 0.000 1.163 165 A CA 1.346 53.552 52.037 0.281 0.000 0.646 165 A CB -0.518 18.616 19.000 0.223 0.000 0.806 165 A HN 0.457 nan 8.150 nan 0.000 0.448 166 A N -1.222 121.674 122.820 0.127 0.000 2.220 166 A HA 0.568 4.888 4.320 0.000 0.000 0.211 166 A C 2.044 179.461 177.584 -0.278 0.000 1.176 166 A CA 1.057 52.993 52.037 -0.169 0.000 0.834 166 A CB -0.313 18.521 19.000 -0.278 0.000 0.868 166 A HN 0.803 nan 8.150 nan 0.000 0.488 167 A N -1.500 121.246 122.820 -0.122 0.000 2.095 167 A HA 0.496 4.816 4.320 0.000 0.000 0.212 167 A C 0.537 177.678 177.584 -0.738 0.000 1.162 167 A CA 0.500 52.240 52.037 -0.494 0.000 0.753 167 A CB -0.040 18.806 19.000 -0.257 0.000 0.840 167 A HN 0.413 nan 8.150 nan 0.000 0.468 168 Y N -1.808 118.481 120.300 -0.017 0.000 2.698 168 Y HA 0.511 5.061 4.550 0.000 0.000 0.332 168 Y C 0.864 176.862 175.900 0.163 0.000 1.119 168 Y CA -0.988 57.142 58.100 0.050 0.000 1.109 168 Y CB 1.410 39.895 38.460 0.042 0.000 1.308 168 Y HN -0.134 nan 8.280 nan 0.000 0.499 169 K N -0.371 120.164 120.400 0.225 0.000 2.412 169 K HA 0.290 4.610 4.320 0.000 0.000 0.202 169 K C -0.548 176.083 176.600 0.052 0.000 1.102 169 K CA 0.493 56.799 56.287 0.031 0.000 1.027 169 K CB 1.002 33.456 32.500 -0.077 0.000 0.931 169 K HN 0.849 nan 8.250 nan 0.000 0.557 170 T N -3.753 110.877 114.554 0.127 0.000 2.649 170 T HA 0.522 4.872 4.350 0.000 0.000 0.305 170 T C 0.726 175.448 174.700 0.037 0.000 1.409 170 T CA -0.380 61.762 62.100 0.069 0.000 1.021 170 T CB 0.850 69.742 68.868 0.040 0.000 1.726 170 T HN -0.075 nan 8.240 nan 0.000 0.475 171 A N 0.472 123.283 122.820 -0.014 0.000 1.745 171 A HA -0.287 4.033 4.320 0.000 0.000 0.372 171 A C 1.903 179.396 177.584 -0.152 0.000 3.357 171 A CA 2.893 54.879 52.037 -0.084 0.000 1.070 171 A CB -2.273 16.657 19.000 -0.117 0.000 1.452 171 A HN 0.978 nan 8.150 nan 0.000 0.705 172 L N -1.249 119.780 121.223 -0.322 0.000 2.109 172 L HA 0.012 4.352 4.340 0.000 0.000 0.207 172 L C 3.011 179.728 176.870 -0.256 0.000 1.086 172 L CA 1.149 55.674 54.840 -0.524 0.000 0.760 172 L CB -0.615 40.685 42.059 -1.264 0.000 0.910 172 L HN 0.718 nan 8.230 nan 0.000 0.437 173 A N -0.339 122.430 122.820 -0.084 0.000 2.186 173 A HA -0.132 4.188 4.320 0.000 0.000 0.219 173 A C 0.775 178.416 177.584 0.094 0.000 1.159 173 A CA 0.762 52.889 52.037 0.151 0.000 0.680 173 A CB -0.766 18.384 19.000 0.250 0.000 0.787 173 A HN 0.370 nan 8.150 nan 0.000 0.467 174 N N 1.459 120.171 118.700 0.020 0.000 2.431 174 N HA 0.207 4.947 4.740 0.000 0.000 0.265 174 N C -2.652 172.851 175.510 -0.012 0.000 1.184 174 N CA -1.580 51.481 53.050 0.018 0.000 0.943 174 N CB 0.478 38.973 38.487 0.013 0.000 1.080 174 N HN 0.299 nan 8.380 nan 0.000 0.477 175 P HA -0.103 nan 4.420 nan 0.000 0.265 175 P C 0.790 178.047 177.300 -0.071 0.000 1.187 175 P CA -0.360 62.741 63.100 0.002 0.000 0.766 175 P CB 0.940 32.685 31.700 0.075 0.000 0.820 176 L N 3.056 124.182 121.223 -0.162 0.000 2.313 176 L HA 0.109 4.449 4.340 0.000 0.000 0.214 176 L C 0.303 176.851 176.870 -0.536 0.000 1.119 176 L CA 0.761 55.383 54.840 -0.363 0.000 0.809 176 L CB -1.031 40.727 42.059 -0.500 0.000 0.933 176 L HN 0.284 nan 8.230 nan 0.000 0.449 177 Y N -1.571 118.681 120.300 -0.080 0.000 2.341 177 Y HA 0.281 4.831 4.550 0.000 0.000 0.338 177 Y C 0.533 176.491 175.900 0.097 0.000 0.965 177 Y CA -1.047 56.989 58.100 -0.106 0.000 1.108 177 Y CB 1.056 39.534 38.460 0.029 0.000 1.180 177 Y HN -0.157 nan 8.280 nan 0.000 0.458 178 C N 8.096 127.709 119.300 0.522 0.000 2.271 178 C HA 0.007 4.467 4.460 0.000 0.000 0.397 178 C C -1.685 173.316 174.990 0.019 0.000 1.533 178 C CA -1.400 57.717 59.018 0.166 0.000 1.433 178 C CB -0.841 26.909 27.740 0.017 0.000 2.511 178 C HN 0.516 nan 8.230 nan 0.000 0.610 179 P HA 0.072 nan 4.420 nan 0.000 0.267 179 P C 0.575 177.753 177.300 -0.202 0.000 1.200 179 P CA 0.371 63.393 63.100 -0.131 0.000 0.772 179 P CB 0.584 32.175 31.700 -0.183 0.000 0.855 180 D N 1.638 121.968 120.400 -0.115 0.000 2.127 180 D HA -0.229 4.411 4.640 0.000 0.000 0.190 180 D C 1.853 178.112 176.300 -0.068 0.000 1.000 180 D CA 1.897 55.844 54.000 -0.089 0.000 0.839 180 D CB -1.176 39.598 40.800 -0.043 0.000 0.955 180 D HN 0.612 nan 8.370 nan 0.000 0.446 181 Y N 0.787 121.068 120.300 -0.033 0.000 2.298 181 Y HA -0.105 4.445 4.550 0.000 0.000 0.287 181 Y C 1.825 177.706 175.900 -0.032 0.000 1.164 181 Y CA 1.221 59.304 58.100 -0.028 0.000 1.229 181 Y CB -0.581 37.868 38.460 -0.018 0.000 0.977 181 Y HN -0.142 nan 8.280 nan 0.000 0.538 182 R N 0.573 120.742 120.500 -0.551 0.000 2.310 182 R HA 0.150 4.490 4.340 0.000 0.000 0.202 182 R C -0.079 176.097 176.300 -0.206 0.000 0.933 182 R CA -0.187 55.675 56.100 -0.397 0.000 1.054 182 R CB 0.084 30.031 30.300 -0.588 0.000 0.985 182 R HN 0.248 nan 8.270 nan 0.000 0.489 183 I N 1.210 121.682 120.570 -0.164 0.000 2.598 183 I HA -0.011 4.159 4.170 0.000 0.000 0.284 183 I C 1.408 177.466 176.117 -0.097 0.000 1.140 183 I CA 1.055 62.273 61.300 -0.138 0.000 1.420 183 I CB 0.230 38.158 38.000 -0.119 0.000 1.387 183 I HN 0.471 nan 8.210 nan 0.000 0.553 184 G N 5.891 114.627 108.800 -0.108 0.000 2.159 184 G HA2 -0.299 3.661 3.960 0.000 0.000 0.256 184 G HA3 -0.299 3.661 3.960 0.000 0.000 0.256 184 G C 0.898 175.760 174.900 -0.063 0.000 0.977 184 G CA 0.139 45.192 45.100 -0.079 0.000 0.652 184 G HN 0.646 nan 8.290 nan 0.000 0.531 185 K N -0.654 119.703 120.400 -0.072 0.000 2.374 185 K HA 0.383 4.703 4.320 0.000 0.000 0.202 185 K C 1.005 177.565 176.600 -0.067 0.000 1.040 185 K CA -0.307 55.952 56.287 -0.047 0.000 1.085 185 K CB 0.642 33.136 32.500 -0.009 0.000 0.873 185 K HN 0.459 nan 8.250 nan 0.000 0.539 186 I N 2.044 122.550 120.570 -0.107 0.000 2.638 186 I HA 0.006 4.176 4.170 0.000 0.000 0.286 186 I C 0.740 176.783 176.117 -0.124 0.000 1.088 186 I CA -0.024 61.198 61.300 -0.130 0.000 1.397 186 I CB 1.170 39.059 38.000 -0.184 0.000 1.414 186 I HN 0.050 nan 8.210 nan 0.000 0.566 187 T N 0.111 114.592 114.554 -0.122 0.000 2.924 187 T HA 0.267 4.617 4.350 0.000 0.000 0.291 187 T C 0.726 175.351 174.700 -0.125 0.000 1.045 187 T CA -0.765 61.271 62.100 -0.106 0.000 1.015 187 T CB 1.747 70.572 68.868 -0.072 0.000 1.103 187 T HN 0.461 nan 8.240 nan 0.000 0.496 188 S N 0.692 116.338 115.700 -0.089 0.000 2.387 188 S HA -0.147 4.323 4.470 0.000 0.000 0.230 188 S C 1.752 176.389 174.600 0.062 0.000 1.035 188 S CA 1.837 60.005 58.200 -0.052 0.000 1.014 188 S CB -0.554 62.663 63.200 0.029 0.000 0.836 188 S HN 0.849 nan 8.310 nan 0.000 0.466 189 E N 1.447 121.664 120.200 0.028 0.000 2.007 189 E HA -0.198 4.152 4.350 0.000 0.000 0.203 189 E C 2.282 178.776 176.600 -0.177 0.000 1.020 189 E CA 1.495 57.847 56.400 -0.081 0.000 0.845 189 E CB -0.437 29.128 29.700 -0.226 0.000 0.779 189 E HN 0.501 nan 8.360 nan 0.000 0.466 190 Q N -0.083 119.597 119.800 -0.201 0.000 2.242 190 Q HA -0.237 4.103 4.340 0.000 0.000 0.211 190 Q C 2.295 178.304 176.000 0.014 0.000 0.992 190 Q CA 1.303 57.046 55.803 -0.100 0.000 0.889 190 Q CB -0.320 28.367 28.738 -0.086 0.000 0.913 190 Q HN 0.312 nan 8.270 nan 0.000 0.422 191 L N -1.009 120.175 121.223 -0.065 0.000 2.023 191 L HA -0.192 4.148 4.340 0.000 0.000 0.205 191 L C 2.193 179.229 176.870 0.277 0.000 1.073 191 L CA 1.444 56.212 54.840 -0.120 0.000 0.745 191 L CB -0.586 41.037 42.059 -0.727 0.000 0.900 191 L HN 0.322 nan 8.230 nan 0.000 0.435 192 H N -1.287 118.022 119.070 0.398 0.000 2.265 192 H HA -0.229 4.327 4.556 0.000 0.000 0.295 192 H C 2.436 177.940 175.328 0.293 0.000 1.084 192 H CA 2.025 58.272 56.048 0.330 0.000 1.261 192 H CB -0.014 29.906 29.762 0.263 0.000 1.360 192 H HN 0.306 nan 8.280 nan 0.000 0.487 193 H N -0.620 118.591 119.070 0.235 0.000 2.265 193 H HA -0.179 4.377 4.556 0.000 0.000 0.295 193 H C 2.097 177.484 175.328 0.098 0.000 1.084 193 H CA 1.589 57.714 56.048 0.129 0.000 1.261 193 H CB -1.046 28.785 29.762 0.114 0.000 1.360 193 H HN 0.307 nan 8.280 nan 0.000 0.487 194 F N 0.709 120.753 119.950 0.156 0.000 2.147 194 F HA -0.272 4.255 4.527 0.000 0.000 0.301 194 F C 2.242 178.009 175.800 -0.054 0.000 1.084 194 F CA 1.190 59.220 58.000 0.049 0.000 1.268 194 F CB -0.311 38.685 39.000 -0.006 0.000 1.009 194 F HN -0.050 nan 8.300 nan 0.000 0.486 195 V N 0.125 120.055 119.914 0.027 0.000 2.255 195 V HA -0.290 3.830 4.120 0.000 0.000 0.243 195 V C 2.220 178.232 176.094 -0.137 0.000 1.038 195 V CA 2.152 64.260 62.300 -0.321 0.000 1.008 195 V CB -0.845 30.796 31.823 -0.304 0.000 0.645 195 V HN 0.322 nan 8.190 nan 0.000 0.449 196 Q N 0.457 120.241 119.800 -0.028 0.000 2.217 196 Q HA -0.231 4.109 4.340 0.000 0.000 0.209 196 Q C 1.700 177.685 176.000 -0.025 0.000 0.988 196 Q CA 1.663 57.457 55.803 -0.015 0.000 0.878 196 Q CB -0.313 28.410 28.738 -0.025 0.000 0.909 196 Q HN 0.622 nan 8.270 nan 0.000 0.424 197 N N -0.454 118.213 118.700 -0.055 0.000 2.353 197 N HA 0.039 4.779 4.740 0.000 0.000 0.185 197 N C 0.640 176.104 175.510 -0.078 0.000 1.098 197 N CA 0.407 53.419 53.050 -0.063 0.000 0.872 197 N CB 0.368 38.815 38.487 -0.067 0.000 0.970 197 N HN 0.328 nan 8.380 nan 0.000 0.467 198 N N -0.418 118.231 118.700 -0.085 0.000 2.380 198 N HA 0.078 4.818 4.740 0.000 0.000 0.227 198 N C -0.423 175.203 175.510 0.193 0.000 1.139 198 N CA 0.010 53.031 53.050 -0.048 0.000 0.843 198 N CB 0.268 38.559 38.487 -0.328 0.000 1.327 198 N HN -0.024 nan 8.380 nan 0.000 0.470 199 F N 3.175 123.064 119.950 -0.102 0.000 2.669 199 F HA 0.192 4.720 4.527 0.000 0.000 0.353 199 F C 0.900 176.676 175.800 -0.039 0.000 1.192 199 F CA -0.676 57.293 58.000 -0.051 0.000 1.317 199 F CB -0.904 38.077 39.000 -0.031 0.000 1.652 199 F HN -0.195 nan 8.300 nan 0.000 0.608 200 T N -3.380 111.236 114.554 0.104 0.000 2.794 200 T HA 0.258 4.608 4.350 0.000 0.000 0.280 200 T C 1.326 176.046 174.700 0.033 0.000 0.987 200 T CA -0.167 61.968 62.100 0.057 0.000 0.993 200 T CB 1.659 70.551 68.868 0.040 0.000 0.939 200 T HN 0.315 nan 8.240 nan 0.000 0.449 201 S N 2.513 118.230 115.700 0.029 0.000 2.434 201 S HA -0.258 4.212 4.470 0.000 0.000 0.243 201 S C 1.980 176.592 174.600 0.020 0.000 1.045 201 S CA 1.116 59.329 58.200 0.022 0.000 1.019 201 S CB -0.974 62.238 63.200 0.020 0.000 0.811 201 S HN 1.185 nan 8.310 nan 0.000 0.485 202 A N 0.868 123.701 122.820 0.022 0.000 2.251 202 A HA 0.335 4.655 4.320 0.000 0.000 0.209 202 A C 1.964 179.565 177.584 0.027 0.000 1.187 202 A CA -0.015 52.037 52.037 0.024 0.000 0.823 202 A CB -0.111 18.904 19.000 0.026 0.000 0.846 202 A HN 0.652 nan 8.150 nan 0.000 0.486 203 R N -1.382 119.130 120.500 0.020 0.000 2.509 203 R HA 0.403 4.743 4.340 0.000 0.000 0.297 203 R C -0.426 175.872 176.300 -0.003 0.000 0.951 203 R CA 0.003 56.112 56.100 0.015 0.000 1.103 203 R CB 0.364 30.668 30.300 0.005 0.000 1.283 203 R HN 0.402 nan 8.270 nan 0.000 0.534 204 M N 0.480 120.081 119.600 0.002 0.000 2.598 204 M HA 0.607 5.087 4.480 0.000 0.000 0.317 204 M C -0.824 175.498 176.300 0.036 0.000 1.179 204 M CA -0.816 54.487 55.300 0.004 0.000 0.936 204 M CB 2.435 35.023 32.600 -0.020 0.000 1.713 204 M HN -0.030 nan 8.290 nan 0.000 0.460 205 A N 2.024 124.888 122.820 0.074 0.000 2.449 205 A HA 0.769 5.089 4.320 0.000 0.000 0.302 205 A C -1.520 176.132 177.584 0.115 0.000 1.048 205 A CA -0.589 51.486 52.037 0.062 0.000 0.708 205 A CB 1.403 20.407 19.000 0.007 0.000 1.274 205 A HN 0.782 nan 8.150 nan 0.000 0.410 206 L N 3.651 124.916 121.223 0.070 0.000 2.701 206 L HA 0.439 4.779 4.340 0.000 0.000 0.237 206 L C -0.556 176.356 176.870 0.070 0.000 1.204 206 L CA -0.168 54.724 54.840 0.086 0.000 1.109 206 L CB 0.151 42.232 42.059 0.037 0.000 1.409 206 L HN 0.428 nan 8.230 nan 0.000 0.428 207 V N 1.383 121.356 119.914 0.099 0.000 2.843 207 V HA 0.615 4.735 4.120 0.000 0.000 0.305 207 V C 1.012 177.170 176.094 0.106 0.000 1.065 207 V CA 0.215 62.535 62.300 0.032 0.000 1.116 207 V CB 0.783 32.514 31.823 -0.154 0.000 0.968 207 V HN 0.766 nan 8.190 nan 0.000 0.487 208 G N 4.198 113.032 108.800 0.056 0.000 2.160 208 G HA2 0.514 4.474 3.960 0.000 0.000 0.288 208 G HA3 0.514 4.474 3.960 0.000 0.000 0.288 208 G C -1.007 173.907 174.900 0.024 0.000 1.335 208 G CA -0.617 44.514 45.100 0.051 0.000 1.249 208 G HN 0.568 nan 8.290 nan 0.000 0.614 209 I N 1.412 122.000 120.570 0.030 0.000 2.519 209 I HA 0.425 4.595 4.170 0.000 0.000 0.287 209 I C 1.429 177.538 176.117 -0.015 0.000 1.047 209 I CA 0.968 62.272 61.300 0.006 0.000 1.381 209 I CB 1.484 39.495 38.000 0.018 0.000 1.417 209 I HN 0.926 nan 8.210 nan 0.000 0.540 210 G N 4.432 113.202 108.800 -0.049 0.000 2.137 210 G HA2 -0.148 3.812 3.960 0.000 0.000 0.237 210 G HA3 -0.148 3.812 3.960 0.000 0.000 0.237 210 G C -0.216 174.618 174.900 -0.110 0.000 1.002 210 G CA 0.071 45.121 45.100 -0.083 0.000 0.702 210 G HN 0.800 nan 8.290 nan 0.000 0.515 211 V N -3.980 115.872 119.914 -0.104 0.000 3.159 211 V HA 0.820 4.940 4.120 0.000 0.000 0.308 211 V C 0.106 176.142 176.094 -0.096 0.000 1.190 211 V CA -1.433 60.806 62.300 -0.101 0.000 1.037 211 V CB 1.937 33.722 31.823 -0.064 0.000 1.060 211 V HN 0.391 nan 8.190 nan 0.000 0.437 212 K N 0.260 120.610 120.400 -0.084 0.000 2.297 212 K HA 0.261 4.581 4.320 0.000 0.000 0.286 212 K C 0.988 177.588 176.600 0.000 0.000 1.053 212 K CA -0.206 56.054 56.287 -0.044 0.000 0.940 212 K CB 0.541 33.017 32.500 -0.040 0.000 1.019 212 K HN 0.965 nan 8.250 nan 0.000 0.475 213 H N 2.332 121.374 119.070 -0.046 0.000 2.362 213 H HA -0.234 4.322 4.556 0.000 0.000 0.294 213 H C 1.860 177.178 175.328 -0.016 0.000 1.113 213 H CA 2.890 58.919 56.048 -0.030 0.000 1.253 213 H CB 0.217 29.963 29.762 -0.028 0.000 1.363 213 H HN 0.775 nan 8.280 nan 0.000 0.494 214 S N -0.350 115.375 115.700 0.041 0.000 2.370 214 S HA -0.199 4.271 4.470 0.000 0.000 0.226 214 S C 1.871 176.444 174.600 -0.046 0.000 1.033 214 S CA 1.426 59.628 58.200 0.004 0.000 1.011 214 S CB -0.213 63.007 63.200 0.033 0.000 0.852 214 S HN 0.494 nan 8.310 nan 0.000 0.457 215 D N 1.587 121.961 120.400 -0.043 0.000 2.097 215 D HA -0.061 4.579 4.640 0.000 0.000 0.195 215 D C 1.968 178.227 176.300 -0.068 0.000 0.989 215 D CA 1.182 55.156 54.000 -0.043 0.000 0.827 215 D CB -0.505 40.270 40.800 -0.041 0.000 0.966 215 D HN 0.371 nan 8.370 nan 0.000 0.456 216 L N 1.358 122.513 121.223 -0.115 0.000 2.131 216 L HA -0.126 4.214 4.340 0.000 0.000 0.210 216 L C 2.067 178.847 176.870 -0.150 0.000 1.092 216 L CA 1.639 56.400 54.840 -0.133 0.000 0.759 216 L CB -0.426 41.533 42.059 -0.166 0.000 0.903 216 L HN -0.120 nan 8.230 nan 0.000 0.435 217 K N -0.903 119.372 120.400 -0.208 0.000 2.007 217 K HA -0.228 4.092 4.320 0.000 0.000 0.206 217 K C 2.184 178.761 176.600 -0.040 0.000 1.047 217 K CA 1.484 57.679 56.287 -0.153 0.000 0.937 217 K CB -0.271 32.133 32.500 -0.160 0.000 0.718 217 K HN 0.487 nan 8.250 nan 0.000 0.438 218 Q N 0.543 120.334 119.800 -0.015 0.000 2.248 218 Q HA -0.160 4.180 4.340 0.000 0.000 0.208 218 Q C 1.743 177.815 176.000 0.119 0.000 0.984 218 Q CA 1.562 57.389 55.803 0.041 0.000 0.875 218 Q CB 0.103 28.866 28.738 0.041 0.000 0.910 218 Q HN 0.233 nan 8.270 nan 0.000 0.433 219 V N 0.643 120.613 119.914 0.094 0.000 2.239 219 V HA -0.224 3.896 4.120 0.000 0.000 0.242 219 V C 2.417 178.642 176.094 0.218 0.000 1.038 219 V CA 1.659 64.052 62.300 0.155 0.000 1.002 219 V CB -1.321 30.487 31.823 -0.026 0.000 0.641 219 V HN 0.524 nan 8.190 nan 0.000 0.449 220 A N -0.331 122.541 122.820 0.086 0.000 1.915 220 A HA -0.340 3.980 4.320 0.000 0.000 0.220 220 A C 2.073 179.712 177.584 0.091 0.000 1.198 220 A CA 2.506 54.587 52.037 0.073 0.000 0.647 220 A CB -0.679 18.333 19.000 0.021 0.000 0.825 220 A HN 0.672 nan 8.150 nan 0.000 0.456 221 E N -1.258 118.983 120.200 0.069 0.000 1.995 221 E HA -0.290 4.060 4.350 0.000 0.000 0.207 221 E C 2.237 178.833 176.600 -0.007 0.000 1.016 221 E CA 1.493 57.910 56.400 0.029 0.000 0.865 221 E CB -0.300 29.408 29.700 0.013 0.000 0.797 221 E HN 0.773 nan 8.360 nan 0.000 0.491 222 Q N -0.639 119.124 119.800 -0.062 0.000 2.515 222 Q HA -0.163 4.177 4.340 0.000 0.000 0.215 222 Q C 0.965 176.602 176.000 -0.606 0.000 0.983 222 Q CA 1.121 56.715 55.803 -0.348 0.000 0.905 222 Q CB 0.136 28.563 28.738 -0.518 0.000 0.961 222 Q HN 0.183 nan 8.270 nan 0.000 0.503 223 F N -0.887 119.048 119.950 -0.025 0.000 2.362 223 F HA 0.197 4.724 4.527 0.000 0.000 0.264 223 F C 0.431 176.217 175.800 -0.024 0.000 0.905 223 F CA -0.561 57.423 58.000 -0.027 0.000 1.142 223 F CB -0.056 38.924 39.000 -0.033 0.000 1.250 223 F HN -0.220 nan 8.300 nan 0.000 0.771 224 L N 3.188 124.531 121.223 0.199 0.000 2.921 224 L HA -0.130 4.210 4.340 0.000 0.000 0.299 224 L C 0.605 177.507 176.870 0.053 0.000 1.120 224 L CA 0.321 55.218 54.840 0.096 0.000 1.158 224 L CB -0.682 41.418 42.059 0.068 0.000 1.518 224 L HN 0.355 nan 8.230 nan 0.000 0.433 225 N N 2.368 121.091 118.700 0.040 0.000 2.460 225 N HA 0.120 4.860 4.740 0.000 0.000 0.193 225 N C 0.732 176.246 175.510 0.008 0.000 1.080 225 N CA -0.169 52.889 53.050 0.013 0.000 0.869 225 N CB 0.367 38.853 38.487 -0.001 0.000 1.201 225 N HN 0.386 nan 8.380 nan 0.000 0.457 226 I N 2.987 123.565 120.570 0.013 0.000 2.978 226 I HA -0.151 4.019 4.170 0.000 0.000 0.293 226 I C 0.793 176.917 176.117 0.012 0.000 1.218 226 I CA 0.240 61.546 61.300 0.010 0.000 1.393 226 I CB 0.064 38.076 38.000 0.020 0.000 1.394 226 I HN 0.220 nan 8.210 nan 0.000 0.541 227 R N 4.131 124.632 120.500 0.003 0.000 2.890 227 R HA -0.052 4.288 4.340 0.000 0.000 0.271 227 R C 0.978 177.284 176.300 0.010 0.000 0.983 227 R CA 0.288 56.390 56.100 0.003 0.000 1.145 227 R CB 0.248 30.546 30.300 -0.004 0.000 1.050 227 R HN 0.796 nan 8.270 nan 0.000 0.465 228 S N -0.459 115.247 115.700 0.008 0.000 2.562 228 S HA 0.630 5.100 4.470 0.000 0.000 0.256 228 S C 0.713 175.320 174.600 0.012 0.000 1.248 228 S CA -0.386 57.822 58.200 0.012 0.000 0.988 228 S CB 0.483 63.690 63.200 0.011 0.000 1.035 228 S HN 0.973 nan 8.310 nan 0.000 0.548 229 G N -1.093 107.716 108.800 0.014 0.000 2.434 229 G HA2 0.450 4.410 3.960 0.000 0.000 0.671 229 G HA3 0.450 4.410 3.960 0.000 0.000 0.671 229 G C 0.029 174.943 174.900 0.023 0.000 1.280 229 G CA -0.112 44.997 45.100 0.015 0.000 0.975 229 G HN 1.519 nan 8.290 nan 0.000 0.510 230 A N -1.184 121.652 122.820 0.026 0.000 2.340 230 A HA 0.796 5.116 4.320 0.000 0.000 0.213 230 A C 2.153 179.764 177.584 0.045 0.000 1.299 230 A CA 1.746 53.806 52.037 0.039 0.000 0.994 230 A CB -0.223 18.802 19.000 0.041 0.000 1.132 230 A HN 2.970 nan 8.150 nan 0.000 0.519 231 G N -0.137 108.680 108.800 0.030 0.000 2.622 231 G HA2 -0.207 3.753 3.960 0.000 0.000 0.272 231 G HA3 -0.207 3.753 3.960 0.000 0.000 0.272 231 G C 0.252 175.177 174.900 0.042 0.000 1.308 231 G CA -0.089 45.026 45.100 0.024 0.000 0.919 231 G HN 0.914 nan 8.290 nan 0.000 0.565 232 T N 0.712 115.290 114.554 0.040 0.000 2.897 232 T HA 0.355 4.705 4.350 0.000 0.000 0.304 232 T C 0.627 175.388 174.700 0.102 0.000 1.051 232 T CA 1.206 63.344 62.100 0.063 0.000 1.132 232 T CB 0.130 69.040 68.868 0.070 0.000 1.066 232 T HN 0.987 nan 8.240 nan 0.000 0.518 233 S N 2.324 118.051 115.700 0.046 0.000 2.498 233 S HA 0.397 4.868 4.470 0.000 0.000 0.317 233 S C 0.163 174.693 174.600 -0.116 0.000 1.090 233 S CA -0.756 57.444 58.200 -0.001 0.000 1.089 233 S CB 1.630 64.830 63.200 -0.000 0.000 0.997 233 S HN 0.782 nan 8.310 nan 0.000 0.470 234 S N 3.091 118.588 115.700 -0.339 0.000 2.546 234 S HA 0.369 4.839 4.470 0.000 0.000 0.290 234 S C 0.642 175.112 174.600 -0.217 0.000 1.290 234 S CA -0.577 57.337 58.200 -0.476 0.000 1.069 234 S CB 0.031 62.712 63.200 -0.865 0.000 0.846 234 S HN 0.871 nan 8.310 nan 0.000 0.495 235 A N 5.944 128.677 122.820 -0.145 0.000 2.466 235 A HA 0.300 4.621 4.320 0.000 0.000 0.238 235 A C 0.506 178.057 177.584 -0.055 0.000 1.074 235 A CA -0.271 51.725 52.037 -0.068 0.000 0.774 235 A CB 0.139 19.118 19.000 -0.036 0.000 1.015 235 A HN 0.831 nan 8.150 nan 0.000 0.498 236 K N 0.712 121.104 120.400 -0.013 0.000 2.489 236 K HA 0.186 4.506 4.320 0.000 0.000 0.278 236 K C 0.429 177.062 176.600 0.055 0.000 1.000 236 K CA 0.582 56.882 56.287 0.020 0.000 1.012 236 K CB 0.455 32.977 32.500 0.038 0.000 0.903 236 K HN 0.745 nan 8.250 nan 0.000 0.485 237 A N 3.596 126.473 122.820 0.095 0.000 2.444 237 A HA 0.147 4.467 4.320 0.000 0.000 0.287 237 A C -0.026 177.718 177.584 0.266 0.000 1.195 237 A CA -0.024 52.136 52.037 0.204 0.000 0.858 237 A CB -0.326 18.828 19.000 0.256 0.000 1.117 237 A HN 0.532 nan 8.150 nan 0.000 0.521 238 T N 3.213 117.911 114.554 0.239 0.000 2.771 238 T HA 0.307 4.657 4.350 0.000 0.000 0.291 238 T C -0.266 174.537 174.700 0.173 0.000 0.954 238 T CA 0.158 62.367 62.100 0.182 0.000 1.045 238 T CB 0.227 69.164 68.868 0.115 0.000 0.917 238 T HN 0.479 nan 8.240 nan 0.000 0.484 239 Y N 2.544 122.847 120.300 0.005 0.000 2.411 239 Y HA 0.248 4.798 4.550 0.000 0.000 0.333 239 Y C 0.322 176.261 175.900 0.066 0.000 1.186 239 Y CA -0.151 57.886 58.100 -0.106 0.000 1.381 239 Y CB 0.590 38.976 38.460 -0.124 0.000 1.273 239 Y HN 0.832 nan 8.280 nan 0.000 0.546 240 W N 3.876 124.886 121.300 -0.484 0.000 3.103 240 W HA 0.297 4.957 4.660 0.000 0.000 0.258 240 W C 0.715 177.168 176.519 -0.110 0.000 1.001 240 W CA 1.038 58.259 57.345 -0.207 0.000 1.940 240 W CB -0.296 29.042 29.460 -0.203 0.000 1.116 240 W HN 0.795 nan 8.180 nan 0.000 0.600 241 G N 1.660 110.182 108.800 -0.463 0.000 2.520 241 G HA2 0.176 4.136 3.960 0.000 0.000 0.264 241 G HA3 0.176 4.136 3.960 0.000 0.000 0.264 241 G C 0.006 174.476 174.900 -0.715 0.000 1.140 241 G CA 0.057 44.988 45.100 -0.282 0.000 1.012 241 G HN 0.715 nan 8.290 nan 0.000 0.511 242 G N -0.914 107.183 108.800 -1.173 0.000 2.552 242 G HA2 0.786 4.746 3.960 0.000 0.000 0.324 242 G HA3 0.786 4.746 3.960 0.000 0.000 0.324 242 G C -0.538 173.963 174.900 -0.665 0.000 1.217 242 G CA -0.015 44.260 45.100 -1.375 0.000 0.989 242 G HN 0.671 nan 8.290 nan 0.000 0.490 243 E N -0.255 119.667 120.200 -0.464 0.000 2.244 243 E HA 0.475 4.825 4.350 0.000 0.000 0.260 243 E C -1.231 175.283 176.600 -0.143 0.000 0.884 243 E CA -0.572 55.690 56.400 -0.229 0.000 0.777 243 E CB 1.422 31.055 29.700 -0.112 0.000 1.197 243 E HN 0.328 nan 8.360 nan 0.000 0.416 244 I N 4.215 124.715 120.570 -0.116 0.000 2.404 244 I HA 0.467 4.637 4.170 0.000 0.000 0.293 244 I C -0.229 175.852 176.117 -0.061 0.000 0.992 244 I CA -0.792 60.479 61.300 -0.048 0.000 1.149 244 I CB 1.722 39.712 38.000 -0.015 0.000 1.315 244 I HN 0.395 nan 8.210 nan 0.000 0.446 245 R N 4.522 124.995 120.500 -0.044 0.000 2.476 245 R HA 0.333 4.673 4.340 0.000 0.000 0.305 245 R C -0.833 175.438 176.300 -0.048 0.000 0.965 245 R CA -0.683 55.369 56.100 -0.080 0.000 0.867 245 R CB 2.197 32.419 30.300 -0.129 0.000 1.176 245 R HN 0.534 nan 8.270 nan 0.000 0.447 246 E N 2.988 123.153 120.200 -0.058 0.000 2.063 246 E HA 0.055 4.405 4.350 0.000 0.000 0.265 246 E C -0.987 175.585 176.600 -0.047 0.000 0.919 246 E CA -0.744 55.633 56.400 -0.039 0.000 0.756 246 E CB 0.989 30.666 29.700 -0.038 0.000 1.120 246 E HN 0.250 nan 8.360 nan 0.000 0.414 247 Q N 3.653 123.437 119.800 -0.027 0.000 2.323 247 Q HA 0.100 4.440 4.340 0.000 0.000 0.257 247 Q C -0.262 175.738 176.000 0.000 0.000 1.022 247 Q CA 0.572 56.365 55.803 -0.017 0.000 0.919 247 Q CB 0.341 29.077 28.738 -0.005 0.000 1.220 247 Q HN 0.780 nan 8.270 nan 0.000 0.427 248 N N 2.269 120.974 118.700 0.009 0.000 2.168 248 N HA 0.198 4.938 4.740 0.000 0.000 0.216 248 N C 0.835 176.421 175.510 0.126 0.000 1.259 248 N CA 0.109 53.190 53.050 0.051 0.000 0.902 248 N CB 0.739 39.230 38.487 0.007 0.000 1.079 248 N HN 0.642 nan 8.380 nan 0.000 0.507 249 G N 0.881 109.746 108.800 0.108 0.000 2.234 249 G HA2 -0.252 3.708 3.960 0.000 0.000 0.235 249 G HA3 -0.252 3.708 3.960 0.000 0.000 0.235 249 G C -0.319 174.663 174.900 0.137 0.000 0.997 249 G CA 0.009 45.172 45.100 0.104 0.000 0.623 249 G HN 0.504 nan 8.290 nan 0.000 0.514 250 H N 1.426 120.495 119.070 -0.002 0.000 3.038 250 H HA 0.359 4.915 4.556 0.000 0.000 0.338 250 H C 2.054 177.388 175.328 0.010 0.000 1.041 250 H CA 0.924 56.975 56.048 0.006 0.000 1.394 250 H CB 1.165 30.932 29.762 0.007 0.000 1.357 250 H HN 0.347 nan 8.280 nan 0.000 0.600 251 S N 2.518 118.273 115.700 0.092 0.000 2.547 251 S HA 0.021 4.491 4.470 0.000 0.000 0.235 251 S C 0.542 175.190 174.600 0.080 0.000 0.980 251 S CA 0.278 58.513 58.200 0.058 0.000 0.941 251 S CB 0.026 63.243 63.200 0.028 0.000 0.763 251 S HN 0.349 nan 8.310 nan 0.000 0.532 252 L N 2.028 123.333 121.223 0.137 0.000 2.341 252 L HA 0.553 4.893 4.340 0.000 0.000 0.278 252 L C -0.970 175.997 176.870 0.162 0.000 1.005 252 L CA -0.896 54.030 54.840 0.143 0.000 0.818 252 L CB 2.058 44.230 42.059 0.188 0.000 1.259 252 L HN -0.020 nan 8.230 nan 0.000 0.418 253 V N 2.665 122.637 119.914 0.096 0.000 2.370 253 V HA 0.316 4.436 4.120 0.000 0.000 0.279 253 V C -0.040 176.085 176.094 0.052 0.000 1.029 253 V CA -0.532 61.804 62.300 0.060 0.000 0.870 253 V CB 1.096 32.911 31.823 -0.014 0.000 0.984 253 V HN 0.608 nan 8.190 nan 0.000 0.451 254 H N 3.122 122.111 119.070 -0.135 0.000 2.458 254 H HA 0.771 5.327 4.556 0.000 0.000 0.330 254 H C -0.087 175.036 175.328 -0.341 0.000 1.111 254 H CA -0.333 55.567 56.048 -0.246 0.000 1.245 254 H CB 2.143 31.794 29.762 -0.184 0.000 1.456 254 H HN 0.774 nan 8.280 nan 0.000 0.488 255 A N 1.798 124.361 122.820 -0.428 0.000 2.520 255 A HA 0.706 5.026 4.320 0.000 0.000 0.298 255 A C -1.432 175.804 177.584 -0.581 0.000 1.051 255 A CA -0.422 51.383 52.037 -0.386 0.000 0.690 255 A CB 1.696 20.557 19.000 -0.232 0.000 1.281 255 A HN 0.735 nan 8.150 nan 0.000 0.402 256 A N 1.098 123.638 122.820 -0.466 0.000 2.408 256 A HA 0.685 5.005 4.320 0.000 0.000 0.295 256 A C -1.313 176.006 177.584 -0.440 0.000 1.040 256 A CA -0.414 51.330 52.037 -0.488 0.000 0.707 256 A CB 1.363 20.138 19.000 -0.374 0.000 1.235 256 A HN 1.426 nan 8.150 nan 0.000 0.418 257 V N 3.565 123.082 119.914 -0.662 0.000 2.444 257 V HA 0.678 4.798 4.120 0.000 0.000 0.294 257 V C 0.137 176.123 176.094 -0.179 0.000 1.022 257 V CA -0.281 61.752 62.300 -0.445 0.000 0.850 257 V CB 1.214 32.727 31.823 -0.517 0.000 0.992 257 V HN 1.266 nan 8.190 nan 0.000 0.426 258 V N 2.272 122.202 119.914 0.026 0.000 3.156 258 V HA 0.927 5.047 4.120 0.000 0.000 0.311 258 V C -0.425 175.769 176.094 0.167 0.000 1.208 258 V CA -0.536 61.909 62.300 0.242 0.000 1.063 258 V CB 2.440 34.413 31.823 0.251 0.000 1.098 258 V HN 0.703 nan 8.190 nan 0.000 0.452 259 T N 0.081 114.777 114.554 0.237 0.000 2.868 259 T HA 0.405 4.755 4.350 0.000 0.000 0.306 259 T C -0.903 173.866 174.700 0.116 0.000 1.224 259 T CA -0.458 61.693 62.100 0.083 0.000 1.012 259 T CB 1.847 70.686 68.868 -0.048 0.000 1.221 259 T HN 1.059 nan 8.240 nan 0.000 0.499 260 E N 0.919 121.066 120.200 -0.089 0.000 2.606 260 E HA 0.303 4.653 4.350 0.000 0.000 0.248 260 E C 0.787 177.346 176.600 -0.068 0.000 1.005 260 E CA 0.127 56.491 56.400 -0.060 0.000 0.946 260 E CB 0.078 29.584 29.700 -0.323 0.000 0.928 260 E HN 0.705 nan 8.360 nan 0.000 0.494 261 G N 3.096 111.839 108.800 -0.096 0.000 2.829 261 G HA2 0.578 4.538 3.960 0.000 0.000 0.173 261 G HA3 0.578 4.538 3.960 0.000 0.000 0.173 261 G C -0.494 174.188 174.900 -0.365 0.000 1.476 261 G CA 0.067 44.901 45.100 -0.443 0.000 1.072 261 G HN 0.701 nan 8.290 nan 0.000 0.577 262 A N -1.548 121.012 122.820 -0.433 0.000 2.261 262 A HA 0.847 5.167 4.320 0.000 0.000 0.323 262 A C 0.173 177.733 177.584 -0.041 0.000 1.107 262 A CA 0.208 52.174 52.037 -0.119 0.000 0.883 262 A CB 1.054 20.066 19.000 0.021 0.000 1.251 262 A HN 1.608 nan 8.150 nan 0.000 0.502 263 A N -0.496 122.339 122.820 0.025 0.000 2.299 263 A HA 0.634 4.954 4.320 0.000 0.000 0.332 263 A C -0.175 177.436 177.584 0.045 0.000 1.131 263 A CA -0.509 51.560 52.037 0.053 0.000 0.844 263 A CB 0.423 19.471 19.000 0.080 0.000 1.251 263 A HN 1.288 nan 8.150 nan 0.000 0.486 264 V N 0.785 120.733 119.914 0.057 0.000 2.540 264 V HA 0.409 4.529 4.120 0.000 0.000 0.297 264 V C 1.412 177.534 176.094 0.046 0.000 1.024 264 V CA 1.071 63.401 62.300 0.049 0.000 1.105 264 V CB -0.256 31.608 31.823 0.068 0.000 0.938 264 V HN 2.070 nan 8.190 nan 0.000 0.482 265 G N 3.155 111.975 108.800 0.033 0.000 2.256 265 G HA2 -0.208 3.752 3.960 0.000 0.000 0.272 265 G HA3 -0.208 3.752 3.960 0.000 0.000 0.272 265 G C 0.071 174.989 174.900 0.029 0.000 1.076 265 G CA 0.326 45.442 45.100 0.026 0.000 0.882 265 G HN 1.153 nan 8.290 nan 0.000 0.497 266 S N -1.046 114.675 115.700 0.034 0.000 2.537 266 S HA 0.820 5.290 4.470 0.000 0.000 0.301 266 S C 1.544 176.166 174.600 0.036 0.000 1.092 266 S CA 0.448 58.673 58.200 0.040 0.000 1.048 266 S CB 1.580 64.814 63.200 0.056 0.000 1.053 266 S HN 1.585 nan 8.310 nan 0.000 0.501 267 A N 2.822 125.660 122.820 0.030 0.000 1.902 267 A HA -0.018 4.302 4.320 0.000 0.000 0.217 267 A C 1.796 179.394 177.584 0.024 0.000 1.181 267 A CA 1.718 53.765 52.037 0.017 0.000 0.623 267 A CB -0.885 18.121 19.000 0.009 0.000 0.818 267 A HN 0.931 nan 8.150 nan 0.000 0.443 268 E N -0.475 119.756 120.200 0.053 0.000 2.418 268 E HA 0.055 4.405 4.350 0.000 0.000 0.197 268 E C 1.992 178.696 176.600 0.173 0.000 1.026 268 E CA 0.475 56.924 56.400 0.081 0.000 0.862 268 E CB -0.181 29.609 29.700 0.150 0.000 0.799 268 E HN 0.610 nan 8.360 nan 0.000 0.518 269 A N 1.913 124.818 122.820 0.141 0.000 1.834 269 A HA -0.260 4.060 4.320 0.000 0.000 0.216 269 A C 1.806 179.467 177.584 0.127 0.000 1.203 269 A CA 1.744 53.870 52.037 0.149 0.000 0.621 269 A CB -0.786 18.258 19.000 0.073 0.000 0.841 269 A HN 0.305 nan 8.150 nan 0.000 0.446 270 N N 0.625 119.359 118.700 0.056 0.000 2.322 270 N HA -0.202 4.538 4.740 0.000 0.000 0.189 270 N C 1.781 177.299 175.510 0.013 0.000 1.012 270 N CA 1.389 54.456 53.050 0.028 0.000 0.880 270 N CB -0.412 38.070 38.487 -0.008 0.000 0.967 270 N HN 0.559 nan 8.380 nan 0.000 0.439 271 A N 1.112 123.919 122.820 -0.023 0.000 1.855 271 A HA -0.060 4.260 4.320 0.000 0.000 0.215 271 A C 2.002 179.467 177.584 -0.199 0.000 1.191 271 A CA 0.917 52.866 52.037 -0.147 0.000 0.613 271 A CB -0.907 17.935 19.000 -0.264 0.000 0.829 271 A HN 0.144 nan 8.150 nan 0.000 0.442 272 F N 1.066 120.931 119.950 -0.142 0.000 2.134 272 F HA -0.185 4.342 4.527 0.000 0.000 0.299 272 F C 2.877 178.669 175.800 -0.013 0.000 1.097 272 F CA 1.695 59.554 58.000 -0.236 0.000 1.264 272 F CB -0.416 38.383 39.000 -0.335 0.000 1.001 272 F HN 0.144 nan 8.300 nan 0.000 0.479 273 S N -0.034 115.801 115.700 0.226 0.000 2.365 273 S HA -0.194 4.276 4.470 0.000 0.000 0.225 273 S C 2.221 176.969 174.600 0.247 0.000 1.039 273 S CA 1.517 59.852 58.200 0.225 0.000 1.033 273 S CB -0.754 62.553 63.200 0.178 0.000 0.887 273 S HN 0.161 nan 8.310 nan 0.000 0.447 274 V N 1.642 121.647 119.914 0.150 0.000 2.515 274 V HA -0.081 4.039 4.120 0.000 0.000 0.250 274 V C 2.161 178.326 176.094 0.117 0.000 1.058 274 V CA 1.341 63.717 62.300 0.126 0.000 1.064 274 V CB -0.593 31.251 31.823 0.035 0.000 0.675 274 V HN 0.380 nan 8.190 nan 0.000 0.461 275 L N 0.041 121.306 121.223 0.071 0.000 2.109 275 L HA -0.127 4.213 4.340 0.000 0.000 0.207 275 L C 2.373 179.372 176.870 0.215 0.000 1.086 275 L CA 2.025 56.914 54.840 0.081 0.000 0.760 275 L CB -0.868 41.163 42.059 -0.046 0.000 0.910 275 L HN 0.387 nan 8.230 nan 0.000 0.437 276 Q N -0.994 118.983 119.800 0.295 0.000 1.985 276 Q HA -0.289 4.051 4.340 0.000 0.000 0.207 276 Q C 2.208 178.233 176.000 0.041 0.000 0.996 276 Q CA 2.246 58.180 55.803 0.219 0.000 0.851 276 Q CB -0.354 28.461 28.738 0.128 0.000 0.921 276 Q HN 0.641 nan 8.270 nan 0.000 0.418 277 H N -0.798 118.346 119.070 0.123 0.000 2.456 277 H HA -0.082 4.474 4.556 0.000 0.000 0.296 277 H C 2.140 177.510 175.328 0.070 0.000 1.079 277 H CA 1.410 57.509 56.048 0.084 0.000 1.322 277 H CB 0.186 29.986 29.762 0.064 0.000 1.388 277 H HN 0.185 nan 8.280 nan 0.000 0.538 278 V N 0.797 120.809 119.914 0.164 0.000 2.548 278 V HA -0.173 3.947 4.120 0.000 0.000 0.249 278 V C 2.591 178.738 176.094 0.087 0.000 1.055 278 V CA 0.965 63.329 62.300 0.106 0.000 1.065 278 V CB -0.328 31.540 31.823 0.076 0.000 0.681 278 V HN 0.235 nan 8.190 nan 0.000 0.462 279 L N -0.006 121.272 121.223 0.091 0.000 2.209 279 L HA 0.360 4.700 4.340 0.000 0.000 0.207 279 L C 1.079 177.993 176.870 0.074 0.000 1.094 279 L CA 1.130 56.011 54.840 0.069 0.000 0.790 279 L CB -0.167 41.934 42.059 0.069 0.000 0.932 279 L HN 0.521 nan 8.230 nan 0.000 0.447 280 G N -0.025 108.818 108.800 0.071 0.000 3.220 280 G HA2 0.226 4.186 3.960 0.000 0.000 0.636 280 G HA3 0.226 4.186 3.960 0.000 0.000 0.636 280 G C -0.697 174.228 174.900 0.042 0.000 1.226 280 G CA -0.495 44.655 45.100 0.083 0.000 1.177 280 G HN 0.230 nan 8.290 nan 0.000 0.527 281 A N 1.662 124.476 122.820 -0.010 0.000 2.938 281 A HA 1.029 5.349 4.320 0.000 0.000 0.344 281 A C 1.081 178.677 177.584 0.020 0.000 1.142 281 A CA 0.710 52.710 52.037 -0.061 0.000 0.841 281 A CB 0.251 19.064 19.000 -0.310 0.000 1.083 281 A HN 2.835 nan 8.150 nan 0.000 0.479 282 G N 2.010 110.850 108.800 0.066 0.000 2.692 282 G HA2 0.034 3.994 3.960 0.000 0.000 0.686 282 G HA3 0.034 3.994 3.960 0.000 0.000 0.686 282 G C -2.679 172.261 174.900 0.067 0.000 1.243 282 G CA -0.456 44.687 45.100 0.072 0.000 0.782 282 G HN 0.725 nan 8.290 nan 0.000 0.625 283 P HA 0.553 nan 4.420 nan 0.000 0.284 283 P C 0.722 178.026 177.300 0.007 0.000 1.258 283 P CA -0.709 62.393 63.100 0.004 0.000 0.824 283 P CB 1.273 32.966 31.700 -0.012 0.000 1.038 284 L N 0.769 121.987 121.223 -0.008 0.000 2.701 284 L HA 0.364 4.704 4.340 0.000 0.000 0.238 284 L C 0.751 177.613 176.870 -0.013 0.000 1.106 284 L CA 0.103 54.942 54.840 -0.000 0.000 0.898 284 L CB 0.139 42.201 42.059 0.006 0.000 1.188 284 L HN 0.252 nan 8.230 nan 0.000 0.508 285 I N 0.868 121.420 120.570 -0.030 0.000 2.389 285 I HA 0.193 4.363 4.170 0.000 0.000 0.288 285 I C 0.231 176.328 176.117 -0.033 0.000 0.999 285 I CA -0.589 60.692 61.300 -0.033 0.000 1.129 285 I CB 1.838 39.810 38.000 -0.047 0.000 1.288 285 I HN -0.015 nan 8.210 nan 0.000 0.444 286 K N 6.739 127.125 120.400 -0.022 0.000 2.466 286 K HA 0.038 4.358 4.320 0.000 0.000 0.278 286 K C 0.485 177.070 176.600 -0.025 0.000 1.048 286 K CA 0.426 56.702 56.287 -0.018 0.000 1.088 286 K CB 0.231 32.725 32.500 -0.011 0.000 0.884 286 K HN 0.598 nan 8.250 nan 0.000 0.478 287 R N 0.664 121.149 120.500 -0.025 0.000 4.000 287 R HA -0.183 4.157 4.340 0.000 0.000 0.362 287 R C 0.466 176.737 176.300 -0.049 0.000 1.183 287 R CA 0.835 56.917 56.100 -0.029 0.000 1.011 287 R CB -2.094 28.193 30.300 -0.021 0.000 1.501 287 R HN 0.839 nan 8.270 nan 0.000 0.553 288 G N 0.175 108.936 108.800 -0.065 0.000 2.504 288 G HA2 0.386 4.346 3.960 0.000 0.000 0.288 288 G HA3 0.386 4.346 3.960 0.000 0.000 0.288 288 G C -0.190 174.605 174.900 -0.175 0.000 1.182 288 G CA 0.087 45.129 45.100 -0.096 0.000 0.894 288 G HN 0.085 nan 8.290 nan 0.000 0.521 289 S N -0.894 114.682 115.700 -0.206 0.000 2.632 289 S HA 0.528 4.998 4.470 0.000 0.000 0.271 289 S C 0.271 174.620 174.600 -0.417 0.000 1.260 289 S CA -0.491 57.490 58.200 -0.365 0.000 1.010 289 S CB 0.901 63.975 63.200 -0.210 0.000 0.965 289 S HN 0.461 nan 8.310 nan 0.000 0.534 290 S N 2.660 117.951 115.700 -0.680 0.000 2.532 290 S HA 0.298 4.768 4.470 0.000 0.000 0.318 290 S C 0.856 175.331 174.600 -0.208 0.000 1.083 290 S CA -0.811 57.147 58.200 -0.403 0.000 1.131 290 S CB 1.242 64.188 63.200 -0.423 0.000 0.973 290 S HN 0.575 nan 8.310 nan 0.000 0.468 291 V N 2.793 122.640 119.914 -0.111 0.000 2.535 291 V HA -0.073 4.047 4.120 0.000 0.000 0.246 291 V C 2.195 178.284 176.094 -0.009 0.000 1.045 291 V CA 1.411 63.685 62.300 -0.042 0.000 1.058 291 V CB -0.817 30.985 31.823 -0.034 0.000 0.689 291 V HN 0.730 nan 8.190 nan 0.000 0.461 292 T N -0.437 114.111 114.554 -0.011 0.000 3.051 292 T HA -0.064 4.286 4.350 0.000 0.000 0.269 292 T C 1.121 175.845 174.700 0.039 0.000 1.127 292 T CA 1.037 63.146 62.100 0.015 0.000 1.107 292 T CB -0.122 68.757 68.868 0.018 0.000 0.898 292 T HN 0.360 nan 8.240 nan 0.000 0.517 293 S N 1.139 116.865 115.700 0.043 0.000 2.409 293 S HA 0.226 4.696 4.470 0.000 0.000 0.308 293 S C 1.274 175.938 174.600 0.106 0.000 1.080 293 S CA -0.759 57.496 58.200 0.090 0.000 1.081 293 S CB 0.286 63.566 63.200 0.134 0.000 1.009 293 S HN 0.241 nan 8.310 nan 0.000 0.502 294 K N 3.121 123.567 120.400 0.076 0.000 2.026 294 K HA -0.122 4.198 4.320 0.000 0.000 0.208 294 K C 1.781 178.417 176.600 0.060 0.000 1.048 294 K CA 1.105 57.426 56.287 0.057 0.000 0.929 294 K CB -0.330 32.190 32.500 0.033 0.000 0.713 294 K HN 0.536 nan 8.250 nan 0.000 0.439 295 L N 0.658 121.913 121.223 0.053 0.000 1.989 295 L HA -0.235 4.105 4.340 0.000 0.000 0.211 295 L C 2.294 179.212 176.870 0.081 0.000 1.071 295 L CA 1.746 56.593 54.840 0.012 0.000 0.749 295 L CB -0.783 41.275 42.059 -0.003 0.000 0.890 295 L HN 0.153 nan 8.230 nan 0.000 0.431 296 Y N -0.190 120.149 120.300 0.064 0.000 2.114 296 Y HA -0.260 4.290 4.550 0.000 0.000 0.284 296 Y C 2.660 178.656 175.900 0.159 0.000 1.143 296 Y CA 1.935 60.133 58.100 0.164 0.000 1.135 296 Y CB -0.340 38.197 38.460 0.128 0.000 0.980 296 Y HN 0.305 nan 8.280 nan 0.000 0.499 297 Q N -0.366 119.659 119.800 0.374 0.000 2.096 297 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 297 Q C 2.542 178.623 176.000 0.136 0.000 0.982 297 Q CA 1.474 57.422 55.803 0.240 0.000 0.850 297 Q CB -1.133 27.680 28.738 0.124 0.000 0.901 297 Q HN 0.635 nan 8.270 nan 0.000 0.422 298 G N 0.032 108.871 108.800 0.064 0.000 2.418 298 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 298 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 298 G C 1.613 176.469 174.900 -0.074 0.000 1.158 298 G CA 0.918 46.010 45.100 -0.014 0.000 0.771 298 G HN 0.276 nan 8.290 nan 0.000 0.545 299 V N 1.556 121.389 119.914 -0.136 0.000 2.427 299 V HA -0.093 4.027 4.120 0.000 0.000 0.248 299 V C 3.313 179.216 176.094 -0.319 0.000 1.051 299 V CA 1.793 63.874 62.300 -0.365 0.000 1.048 299 V CB -0.802 30.603 31.823 -0.697 0.000 0.666 299 V HN 0.460 nan 8.190 nan 0.000 0.456 300 A N -0.048 122.783 122.820 0.018 0.000 1.978 300 A HA -0.251 4.069 4.320 0.000 0.000 0.220 300 A C 2.203 179.839 177.584 0.086 0.000 1.170 300 A CA 1.891 54.072 52.037 0.240 0.000 0.636 300 A CB -0.410 18.830 19.000 0.399 0.000 0.810 300 A HN 0.580 nan 8.150 nan 0.000 0.448 301 K N -0.746 119.670 120.400 0.025 0.000 2.459 301 K HA 0.230 4.550 4.320 0.000 0.000 0.193 301 K C 1.821 178.397 176.600 -0.039 0.000 1.030 301 K CA 0.566 56.854 56.287 0.002 0.000 1.026 301 K CB -0.001 32.500 32.500 0.001 0.000 0.809 301 K HN 0.467 nan 8.250 nan 0.000 0.504 302 A N 0.778 123.545 122.820 -0.088 0.000 1.909 302 A HA 0.028 4.348 4.320 0.000 0.000 0.209 302 A C 1.349 178.857 177.584 -0.126 0.000 1.247 302 A CA 0.697 52.667 52.037 -0.111 0.000 0.660 302 A CB 0.103 19.012 19.000 -0.151 0.000 0.910 302 A HN 0.173 nan 8.150 nan 0.000 0.465 303 T N -1.604 112.844 114.554 -0.177 0.000 2.927 303 T HA 0.457 4.807 4.350 0.000 0.000 0.281 303 T C 0.915 175.546 174.700 -0.116 0.000 0.998 303 T CA 0.400 62.385 62.100 -0.191 0.000 1.019 303 T CB 1.344 70.071 68.868 -0.236 0.000 1.061 303 T HN 0.203 nan 8.240 nan 0.000 0.518 304 T N 1.607 116.053 114.554 -0.181 0.000 3.018 304 T HA 0.203 4.553 4.350 0.000 0.000 0.246 304 T C 0.556 175.234 174.700 -0.036 0.000 1.026 304 T CA -0.074 61.972 62.100 -0.091 0.000 1.081 304 T CB 0.223 69.021 68.868 -0.116 0.000 0.970 304 T HN 0.440 nan 8.240 nan 0.000 0.475 305 Q N 1.682 121.431 119.800 -0.084 0.000 2.312 305 Q HA 0.367 4.707 4.340 0.000 0.000 0.236 305 Q C -2.511 173.572 176.000 0.139 0.000 0.965 305 Q CA -2.318 53.504 55.803 0.032 0.000 0.894 305 Q CB -0.097 28.692 28.738 0.085 0.000 1.225 305 Q HN 0.140 nan 8.270 nan 0.000 0.478 306 P HA 0.033 nan 4.420 nan 0.000 0.267 306 P C -0.858 176.509 177.300 0.111 0.000 1.201 306 P CA 0.372 63.488 63.100 0.027 0.000 0.775 306 P CB 0.322 32.019 31.700 -0.006 0.000 0.854 307 F N -1.268 118.649 119.950 -0.054 0.000 3.397 307 F HA 0.737 5.264 4.527 0.000 0.000 0.327 307 F C -2.044 173.664 175.800 -0.152 0.000 1.143 307 F CA -1.004 56.935 58.000 -0.102 0.000 0.864 307 F CB 0.957 39.873 39.000 -0.140 0.000 1.530 307 F HN 0.182 nan 8.300 nan 0.000 0.498 308 D N 0.425 120.913 120.400 0.147 0.000 2.878 308 D HA 0.655 5.295 4.640 0.000 0.000 0.211 308 D C -1.778 174.623 176.300 0.169 0.000 1.271 308 D CA 0.078 54.074 54.000 -0.006 0.000 0.845 308 D CB 2.138 42.930 40.800 -0.013 0.000 1.679 308 D HN 1.115 nan 8.370 nan 0.000 0.536 309 A N 1.724 124.607 122.820 0.105 0.000 2.449 309 A HA 0.854 5.175 4.320 0.000 0.000 0.302 309 A C -0.986 176.684 177.584 0.144 0.000 1.048 309 A CA -0.474 51.632 52.037 0.114 0.000 0.708 309 A CB 1.783 20.792 19.000 0.015 0.000 1.274 309 A HN 0.393 nan 8.150 nan 0.000 0.410 310 S N -0.421 115.386 115.700 0.178 0.000 2.596 310 S HA 0.751 5.221 4.470 0.000 0.000 0.270 310 S C -0.450 174.231 174.600 0.136 0.000 1.155 310 S CA -0.076 58.213 58.200 0.149 0.000 0.827 310 S CB 1.824 65.105 63.200 0.135 0.000 1.130 310 S HN 1.790 nan 8.310 nan 0.000 0.467 311 A N 1.460 124.312 122.820 0.053 0.000 2.310 311 A HA 0.623 4.943 4.320 0.000 0.000 0.300 311 A C -0.762 176.788 177.584 -0.057 0.000 1.269 311 A CA -0.180 51.828 52.037 -0.049 0.000 0.909 311 A CB -0.567 18.400 19.000 -0.055 0.000 1.144 311 A HN 0.614 nan 8.150 nan 0.000 0.540 312 F N 3.476 123.265 119.950 -0.268 0.000 2.420 312 F HA 0.537 5.064 4.527 0.000 0.000 0.352 312 F C 0.003 175.630 175.800 -0.288 0.000 1.108 312 F CA -0.605 57.268 58.000 -0.211 0.000 1.162 312 F CB 0.874 39.800 39.000 -0.123 0.000 1.118 312 F HN 0.593 nan 8.300 nan 0.000 0.510 313 N N 4.869 123.094 118.700 -0.791 0.000 2.519 313 N HA 0.514 5.254 4.740 0.000 0.000 0.291 313 N C -2.227 172.929 175.510 -0.590 0.000 1.107 313 N CA -0.441 52.301 53.050 -0.513 0.000 0.904 313 N CB 1.651 40.133 38.487 -0.007 0.000 1.500 313 N HN 0.301 nan 8.380 nan 0.000 0.510 314 V N 2.868 122.423 119.914 -0.600 0.000 2.540 314 V HA 0.598 4.718 4.120 0.000 0.000 0.302 314 V C -0.751 175.078 176.094 -0.443 0.000 1.035 314 V CA -0.946 61.029 62.300 -0.542 0.000 0.873 314 V CB 1.854 33.314 31.823 -0.606 0.000 0.992 314 V HN 0.643 nan 8.190 nan 0.000 0.428 315 N N 3.450 121.900 118.700 -0.416 0.000 2.442 315 N HA 0.523 5.263 4.740 0.000 0.000 0.274 315 N C -1.289 174.071 175.510 -0.251 0.000 1.002 315 N CA -0.286 52.613 53.050 -0.252 0.000 0.910 315 N CB 1.845 40.268 38.487 -0.107 0.000 1.244 315 N HN 0.637 nan 8.380 nan 0.000 0.492 316 Y N -0.122 120.208 120.300 0.051 0.000 2.568 316 Y HA 0.134 4.684 4.550 0.000 0.000 0.327 316 Y C 2.062 177.999 175.900 0.063 0.000 1.163 316 Y CA -0.850 57.288 58.100 0.063 0.000 1.219 316 Y CB 1.325 39.827 38.460 0.069 0.000 1.308 316 Y HN 0.510 nan 8.280 nan 0.000 0.503 317 S N 0.183 116.043 115.700 0.265 0.000 2.369 317 S HA -0.262 4.208 4.470 0.000 0.000 0.225 317 S C 0.821 175.502 174.600 0.135 0.000 1.043 317 S CA 2.087 60.383 58.200 0.161 0.000 1.074 317 S CB -0.451 62.830 63.200 0.135 0.000 0.962 317 S HN 0.847 nan 8.310 nan 0.000 0.433 318 D N 0.164 120.647 120.400 0.139 0.000 2.643 318 D HA 0.524 5.164 4.640 0.000 0.000 0.244 318 D C 0.159 176.559 176.300 0.166 0.000 1.257 318 D CA 0.034 54.106 54.000 0.121 0.000 0.831 318 D CB 0.266 41.116 40.800 0.085 0.000 1.043 318 D HN 0.378 nan 8.370 nan 0.000 0.488 319 S N -1.927 113.899 115.700 0.211 0.000 2.648 319 S HA 0.586 5.056 4.470 0.000 0.000 0.266 319 S C -1.416 173.347 174.600 0.270 0.000 1.046 319 S CA -0.241 58.110 58.200 0.252 0.000 0.913 319 S CB 0.786 64.212 63.200 0.376 0.000 1.179 319 S HN 0.661 nan 8.310 nan 0.000 0.476 320 G N 0.063 109.007 108.800 0.241 0.000 2.550 320 G HA2 0.631 4.591 3.960 0.000 0.000 0.293 320 G HA3 0.631 4.591 3.960 0.000 0.000 0.293 320 G C -2.341 172.626 174.900 0.112 0.000 1.402 320 G CA -0.562 44.599 45.100 0.102 0.000 0.784 320 G HN 0.812 nan 8.290 nan 0.000 0.482 321 L N -0.359 120.860 121.223 -0.007 0.000 2.388 321 L HA 0.825 5.165 4.340 0.000 0.000 0.264 321 L C -1.425 175.457 176.870 0.019 0.000 0.998 321 L CA -0.852 54.033 54.840 0.076 0.000 0.817 321 L CB 2.638 44.807 42.059 0.183 0.000 1.338 321 L HN 0.598 nan 8.230 nan 0.000 0.414 322 F N 0.616 120.555 119.950 -0.019 0.000 2.641 322 F HA 0.804 5.331 4.527 0.000 0.000 0.308 322 F C -0.112 175.870 175.800 0.303 0.000 1.105 322 F CA 0.218 58.225 58.000 0.013 0.000 0.964 322 F CB 2.211 41.102 39.000 -0.181 0.000 1.294 322 F HN 0.557 nan 8.300 nan 0.000 0.442 323 G N 2.739 111.211 108.800 -0.548 0.000 2.368 323 G HA2 0.332 4.292 3.960 0.000 0.000 0.269 323 G HA3 0.332 4.292 3.960 0.000 0.000 0.269 323 G C -1.946 172.791 174.900 -0.272 0.000 1.291 323 G CA -0.221 44.746 45.100 -0.220 0.000 0.903 323 G HN 1.049 nan 8.290 nan 0.000 0.483 324 F N -1.464 118.396 119.950 -0.150 0.000 2.613 324 F HA 0.911 5.438 4.527 0.000 0.000 0.342 324 F C -0.871 174.946 175.800 0.030 0.000 1.066 324 F CA -1.812 56.137 58.000 -0.085 0.000 1.002 324 F CB 1.888 40.806 39.000 -0.137 0.000 1.319 324 F HN 0.625 nan 8.300 nan 0.000 0.495 325 Y N 0.768 121.120 120.300 0.087 0.000 2.386 325 Y HA 0.557 5.107 4.550 0.000 0.000 0.334 325 Y C -0.970 174.960 175.900 0.050 0.000 1.002 325 Y CA -0.576 57.495 58.100 -0.048 0.000 1.068 325 Y CB 1.987 40.384 38.460 -0.104 0.000 1.203 325 Y HN 0.944 nan 8.280 nan 0.000 0.443 326 T N 5.348 119.742 114.554 -0.266 0.000 2.881 326 T HA 0.619 4.969 4.350 0.000 0.000 0.291 326 T C -1.007 173.531 174.700 -0.269 0.000 0.990 326 T CA -0.622 61.407 62.100 -0.118 0.000 0.976 326 T CB 0.546 69.405 68.868 -0.015 0.000 0.970 326 T HN 0.515 nan 8.240 nan 0.000 0.438 327 I N 4.000 124.463 120.570 -0.178 0.000 2.321 327 I HA 0.566 4.736 4.170 0.000 0.000 0.291 327 I C 0.378 176.454 176.117 -0.068 0.000 0.998 327 I CA -0.500 60.623 61.300 -0.296 0.000 1.227 327 I CB 1.324 39.119 38.000 -0.342 0.000 1.368 327 I HN 0.944 nan 8.210 nan 0.000 0.466 328 S N 4.282 119.958 115.700 -0.041 0.000 2.638 328 S HA 0.470 4.940 4.470 0.000 0.000 0.274 328 S C -0.896 173.740 174.600 0.060 0.000 1.157 328 S CA -1.170 57.060 58.200 0.051 0.000 0.826 328 S CB 1.618 64.832 63.200 0.023 0.000 1.139 328 S HN 0.542 nan 8.310 nan 0.000 0.474 329 Q N 0.181 120.045 119.800 0.107 0.000 2.421 329 Q HA 0.401 4.741 4.340 0.000 0.000 0.255 329 Q C 1.531 177.537 176.000 0.009 0.000 1.013 329 Q CA 0.109 55.961 55.803 0.081 0.000 0.895 329 Q CB 0.716 29.549 28.738 0.158 0.000 1.271 329 Q HN 0.866 nan 8.270 nan 0.000 0.460 330 A N 2.221 125.023 122.820 -0.029 0.000 1.837 330 A HA -0.262 4.058 4.320 0.000 0.000 0.216 330 A C 2.095 179.603 177.584 -0.127 0.000 1.210 330 A CA 2.274 54.274 52.037 -0.060 0.000 0.632 330 A CB -1.347 17.623 19.000 -0.050 0.000 0.843 330 A HN 0.907 nan 8.150 nan 0.000 0.448 331 A N -1.604 121.071 122.820 -0.242 0.000 2.032 331 A HA -0.209 4.111 4.320 0.000 0.000 0.221 331 A C 1.660 179.038 177.584 -0.343 0.000 1.165 331 A CA 1.808 53.644 52.037 -0.335 0.000 0.645 331 A CB -0.837 17.884 19.000 -0.466 0.000 0.807 331 A HN 0.714 nan 8.150 nan 0.000 0.453 332 H N -1.397 117.664 119.070 -0.015 0.000 2.505 332 H HA 0.475 5.031 4.556 0.000 0.000 0.289 332 H C 1.893 177.188 175.328 -0.054 0.000 1.052 332 H CA 0.381 56.410 56.048 -0.032 0.000 1.156 332 H CB -0.362 29.385 29.762 -0.025 0.000 1.507 332 H HN 0.523 nan 8.280 nan 0.000 0.548 333 A N 0.787 123.611 122.820 0.006 0.000 1.969 333 A HA -0.015 4.305 4.320 0.000 0.000 0.218 333 A C 2.638 180.206 177.584 -0.027 0.000 1.169 333 A CA 1.270 53.293 52.037 -0.022 0.000 0.635 333 A CB -0.780 18.194 19.000 -0.044 0.000 0.810 333 A HN 0.437 nan 8.150 nan 0.000 0.445 334 G N 0.383 109.174 108.800 -0.015 0.000 2.484 334 G HA2 -0.247 3.713 3.960 0.000 0.000 0.215 334 G HA3 -0.247 3.713 3.960 0.000 0.000 0.215 334 G C 1.344 176.233 174.900 -0.018 0.000 1.219 334 G CA 0.993 46.087 45.100 -0.010 0.000 0.791 334 G HN 0.672 nan 8.290 nan 0.000 0.550 335 E N 0.233 120.427 120.200 -0.011 0.000 2.097 335 E HA -0.135 4.215 4.350 0.000 0.000 0.196 335 E C 2.631 179.165 176.600 -0.110 0.000 1.000 335 E CA 1.230 57.603 56.400 -0.045 0.000 0.804 335 E CB -0.367 29.315 29.700 -0.029 0.000 0.740 335 E HN 0.324 nan 8.360 nan 0.000 0.454 336 V N 1.701 121.537 119.914 -0.130 0.000 2.358 336 V HA -0.232 3.888 4.120 0.000 0.000 0.246 336 V C 2.292 178.272 176.094 -0.189 0.000 1.047 336 V CA 1.539 63.700 62.300 -0.233 0.000 1.035 336 V CB -0.445 31.234 31.823 -0.241 0.000 0.658 336 V HN 0.248 nan 8.190 nan 0.000 0.452 337 I N -0.811 119.708 120.570 -0.085 0.000 2.202 337 I HA -0.161 4.009 4.170 0.000 0.000 0.242 337 I C 2.812 178.893 176.117 -0.059 0.000 1.091 337 I CA 1.156 62.456 61.300 -0.000 0.000 1.368 337 I CB -0.583 37.468 38.000 0.083 0.000 1.058 337 I HN 0.193 nan 8.210 nan 0.000 0.410 338 R N 1.330 121.803 120.500 -0.045 0.000 2.115 338 R HA -0.243 4.097 4.340 0.000 0.000 0.239 338 R C 2.400 178.634 176.300 -0.110 0.000 1.133 338 R CA 1.961 58.035 56.100 -0.043 0.000 0.935 338 R CB -1.228 29.052 30.300 -0.035 0.000 0.853 338 R HN 0.435 nan 8.270 nan 0.000 0.433 339 A N 1.447 124.176 122.820 -0.153 0.000 1.859 339 A HA -0.193 4.127 4.320 0.000 0.000 0.217 339 A C 2.483 179.902 177.584 -0.276 0.000 1.198 339 A CA 2.534 54.457 52.037 -0.191 0.000 0.629 339 A CB -0.985 17.883 19.000 -0.221 0.000 0.830 339 A HN 0.456 nan 8.150 nan 0.000 0.446 340 A N -1.543 121.028 122.820 -0.415 0.000 2.042 340 A HA -0.207 4.113 4.320 0.000 0.000 0.222 340 A C 2.205 179.312 177.584 -0.795 0.000 1.167 340 A CA 2.147 53.754 52.037 -0.717 0.000 0.649 340 A CB -0.492 17.826 19.000 -1.137 0.000 0.809 340 A HN 0.522 nan 8.150 nan 0.000 0.457 341 M N -0.752 118.556 119.600 -0.487 0.000 2.102 341 M HA -0.063 4.417 4.480 0.000 0.000 0.259 341 M C 1.829 178.075 176.300 -0.089 0.000 1.083 341 M CA 1.115 56.308 55.300 -0.179 0.000 1.141 341 M CB -1.321 31.300 32.600 0.036 0.000 1.318 341 M HN 0.414 nan 8.290 nan 0.000 0.421 342 N N 0.697 119.350 118.700 -0.078 0.000 2.096 342 N HA -0.217 4.523 4.740 0.000 0.000 0.195 342 N C 1.588 177.066 175.510 -0.054 0.000 1.017 342 N CA 1.279 54.302 53.050 -0.045 0.000 0.870 342 N CB -0.454 38.002 38.487 -0.051 0.000 1.024 342 N HN 0.405 nan 8.380 nan 0.000 0.434 343 Q N 0.213 119.950 119.800 -0.106 0.000 2.291 343 Q HA 0.052 4.392 4.340 0.000 0.000 0.205 343 Q C 2.158 178.113 176.000 -0.075 0.000 0.970 343 Q CA 0.384 56.131 55.803 -0.093 0.000 0.876 343 Q CB 0.000 28.662 28.738 -0.127 0.000 0.935 343 Q HN 0.470 nan 8.270 nan 0.000 0.455 344 L N -0.289 120.881 121.223 -0.088 0.000 2.202 344 L HA -0.070 4.270 4.340 0.000 0.000 0.205 344 L C 2.188 179.094 176.870 0.059 0.000 1.083 344 L CA 0.645 55.460 54.840 -0.041 0.000 0.790 344 L CB 0.037 42.020 42.059 -0.127 0.000 0.942 344 L HN 0.077 nan 8.230 nan 0.000 0.452 345 K N 0.010 120.454 120.400 0.074 0.000 2.007 345 K HA -0.074 4.246 4.320 0.000 0.000 0.206 345 K C 2.112 178.741 176.600 0.048 0.000 1.047 345 K CA 1.228 57.569 56.287 0.089 0.000 0.937 345 K CB -0.263 32.286 32.500 0.081 0.000 0.718 345 K HN 0.217 nan 8.250 nan 0.000 0.438 346 A N 1.516 124.349 122.820 0.022 0.000 2.084 346 A HA -0.189 4.131 4.320 0.000 0.000 0.221 346 A C 2.251 179.842 177.584 0.012 0.000 1.161 346 A CA 1.991 54.035 52.037 0.010 0.000 0.653 346 A CB -0.588 18.410 19.000 -0.003 0.000 0.802 346 A HN 0.379 nan 8.150 nan 0.000 0.457 347 A N -0.606 122.224 122.820 0.017 0.000 1.935 347 A HA 0.368 4.688 4.320 0.000 0.000 0.214 347 A C 2.425 180.020 177.584 0.019 0.000 1.178 347 A CA 1.433 53.480 52.037 0.016 0.000 0.640 347 A CB -0.809 18.204 19.000 0.020 0.000 0.825 347 A HN 0.996 nan 8.150 nan 0.000 0.447 348 A N -0.401 122.442 122.820 0.038 0.000 2.015 348 A HA -0.114 4.206 4.320 0.000 0.000 0.219 348 A C 1.709 179.306 177.584 0.022 0.000 1.163 348 A CA 1.135 53.194 52.037 0.037 0.000 0.646 348 A CB -0.427 18.617 19.000 0.073 0.000 0.806 348 A HN 0.617 nan 8.150 nan 0.000 0.448 349 Q N -0.687 119.126 119.800 0.022 0.000 2.259 349 Q HA 0.306 4.646 4.340 0.000 0.000 0.228 349 Q C 0.797 176.801 176.000 0.006 0.000 0.909 349 Q CA 0.192 56.004 55.803 0.014 0.000 0.948 349 Q CB -0.395 28.352 28.738 0.016 0.000 1.041 349 Q HN 0.789 nan 8.270 nan 0.000 0.445 350 G N 0.348 109.150 108.800 0.002 0.000 2.160 350 G HA2 -0.278 3.682 3.960 0.000 0.000 0.251 350 G HA3 -0.278 3.682 3.960 0.000 0.000 0.251 350 G C 0.416 175.315 174.900 -0.002 0.000 1.008 350 G CA -0.042 45.056 45.100 -0.003 0.000 0.724 350 G HN 0.560 nan 8.290 nan 0.000 0.514 351 G N -0.503 108.298 108.800 0.001 0.000 3.581 351 G HA2 0.535 4.495 3.960 0.000 0.000 0.255 351 G HA3 0.535 4.495 3.960 0.000 0.000 0.255 351 G C -0.064 174.836 174.900 0.001 0.000 1.121 351 G CA 0.371 45.471 45.100 0.001 0.000 1.739 351 G HN 0.976 nan 8.290 nan 0.000 0.646 352 V N -0.009 119.904 119.914 -0.002 0.000 2.638 352 V HA 0.456 4.576 4.120 0.000 0.000 0.306 352 V C 0.021 176.113 176.094 -0.003 0.000 1.052 352 V CA -0.696 61.603 62.300 -0.002 0.000 0.885 352 V CB 2.071 33.890 31.823 -0.007 0.000 0.999 352 V HN 0.202 nan 8.190 nan 0.000 0.424 353 T N 2.350 116.903 114.554 -0.000 0.000 2.875 353 T HA 0.213 4.563 4.350 0.000 0.000 0.284 353 T C 0.977 175.675 174.700 -0.004 0.000 0.995 353 T CA -0.186 61.913 62.100 -0.002 0.000 1.060 353 T CB 1.706 70.574 68.868 0.001 0.000 0.967 353 T HN 0.859 nan 8.240 nan 0.000 0.476 354 E N 1.559 121.755 120.200 -0.006 0.000 2.267 354 E HA -0.157 4.193 4.350 0.000 0.000 0.197 354 E C 1.854 178.450 176.600 -0.006 0.000 0.998 354 E CA 1.312 57.707 56.400 -0.008 0.000 0.830 354 E CB 0.119 29.813 29.700 -0.009 0.000 0.751 354 E HN 0.763 nan 8.360 nan 0.000 0.491 355 E N -0.230 119.968 120.200 -0.004 0.000 2.042 355 E HA -0.150 4.200 4.350 0.000 0.000 0.189 355 E C 1.203 177.804 176.600 0.001 0.000 0.974 355 E CA 1.056 57.455 56.400 -0.002 0.000 0.806 355 E CB -0.042 29.657 29.700 -0.001 0.000 0.769 355 E HN 0.176 nan 8.360 nan 0.000 0.451 356 D N 0.406 120.809 120.400 0.005 0.000 2.170 356 D HA -0.195 4.445 4.640 0.000 0.000 0.193 356 D C 1.957 178.266 176.300 0.015 0.000 1.004 356 D CA 1.436 55.444 54.000 0.013 0.000 0.860 356 D CB -0.162 40.647 40.800 0.014 0.000 0.931 356 D HN 0.102 nan 8.370 nan 0.000 0.448 357 V N 0.204 120.121 119.914 0.005 0.000 2.427 357 V HA -0.188 3.932 4.120 0.000 0.000 0.248 357 V C 2.338 178.430 176.094 -0.003 0.000 1.051 357 V CA 1.843 64.144 62.300 0.002 0.000 1.048 357 V CB -0.625 31.192 31.823 -0.010 0.000 0.666 357 V HN 0.252 nan 8.190 nan 0.000 0.456 358 T N -0.507 114.044 114.554 -0.005 0.000 2.857 358 T HA -0.125 4.225 4.350 0.000 0.000 0.266 358 T C 1.936 176.630 174.700 -0.011 0.000 1.048 358 T CA 1.128 63.222 62.100 -0.010 0.000 1.139 358 T CB -0.115 68.747 68.868 -0.010 0.000 0.874 358 T HN 0.455 nan 8.240 nan 0.000 0.455 359 K N 1.310 121.709 120.400 -0.003 0.000 1.991 359 K HA -0.035 4.285 4.320 0.000 0.000 0.212 359 K C 2.706 179.302 176.600 -0.008 0.000 1.049 359 K CA 1.269 57.555 56.287 -0.002 0.000 0.932 359 K CB -0.447 32.058 32.500 0.009 0.000 0.717 359 K HN 0.266 nan 8.250 nan 0.000 0.441 360 A N 2.273 125.100 122.820 0.012 0.000 1.848 360 A HA -0.300 4.020 4.320 0.000 0.000 0.217 360 A C 1.953 179.505 177.584 -0.054 0.000 1.220 360 A CA 2.329 54.378 52.037 0.020 0.000 0.645 360 A CB -0.776 18.270 19.000 0.077 0.000 0.842 360 A HN 0.285 nan 8.150 nan 0.000 0.451 361 K N -0.594 119.787 120.400 -0.033 0.000 2.148 361 K HA -0.258 4.062 4.320 0.000 0.000 0.213 361 K C 1.794 178.350 176.600 -0.074 0.000 1.050 361 K CA 1.832 58.089 56.287 -0.051 0.000 0.932 361 K CB -0.405 32.074 32.500 -0.035 0.000 0.717 361 K HN 0.533 nan 8.250 nan 0.000 0.462 362 N N 0.759 119.421 118.700 -0.063 0.000 2.207 362 N HA -0.111 4.629 4.740 0.000 0.000 0.182 362 N C 1.816 177.274 175.510 -0.087 0.000 1.020 362 N CA 1.056 54.071 53.050 -0.057 0.000 0.858 362 N CB -0.115 38.351 38.487 -0.035 0.000 0.991 362 N HN 0.354 nan 8.380 nan 0.000 0.427 363 Q N 0.380 120.105 119.800 -0.125 0.000 2.135 363 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 363 Q C 1.944 177.758 176.000 -0.310 0.000 0.981 363 Q CA 0.869 56.565 55.803 -0.178 0.000 0.856 363 Q CB -0.147 28.486 28.738 -0.176 0.000 0.902 363 Q HN 0.183 nan 8.270 nan 0.000 0.425 364 L N 1.387 122.355 121.223 -0.426 0.000 2.005 364 L HA -0.171 4.170 4.340 0.000 0.000 0.207 364 L C 1.916 178.735 176.870 -0.086 0.000 1.072 364 L CA 1.866 56.491 54.840 -0.358 0.000 0.744 364 L CB -0.453 41.465 42.059 -0.236 0.000 0.895 364 L HN 0.009 nan 8.230 nan 0.000 0.433 365 K N -0.483 119.879 120.400 -0.063 0.000 2.020 365 K HA -0.218 4.102 4.320 0.000 0.000 0.212 365 K C 2.029 178.677 176.600 0.080 0.000 1.050 365 K CA 1.715 58.006 56.287 0.008 0.000 0.929 365 K CB -0.577 31.913 32.500 -0.017 0.000 0.714 365 K HN 0.486 nan 8.250 nan 0.000 0.443 366 A N 1.137 123.970 122.820 0.022 0.000 1.829 366 A HA -0.222 4.098 4.320 0.000 0.000 0.216 366 A C 2.341 179.950 177.584 0.042 0.000 1.207 366 A CA 2.485 54.538 52.037 0.028 0.000 0.622 366 A CB -1.429 17.570 19.000 -0.002 0.000 0.846 366 A HN 0.324 nan 8.150 nan 0.000 0.447 367 T N -1.346 113.219 114.554 0.019 0.000 2.653 367 T HA -0.308 4.042 4.350 0.000 0.000 0.267 367 T C 1.708 176.442 174.700 0.057 0.000 1.037 367 T CA 2.350 64.473 62.100 0.038 0.000 1.159 367 T CB -0.613 68.288 68.868 0.056 0.000 0.859 367 T HN 0.589 nan 8.240 nan 0.000 0.449 368 Y N 1.267 121.560 120.300 -0.011 0.000 2.097 368 Y HA -0.110 4.440 4.550 0.000 0.000 0.282 368 Y C 2.095 177.995 175.900 0.000 0.000 1.152 368 Y CA 1.322 59.422 58.100 -0.001 0.000 1.136 368 Y CB -0.539 37.916 38.460 -0.009 0.000 0.975 368 Y HN 0.160 nan 8.280 nan 0.000 0.498 369 L N -0.360 120.882 121.223 0.033 0.000 2.201 369 L HA -0.240 4.100 4.340 0.000 0.000 0.212 369 L C 2.458 179.272 176.870 -0.093 0.000 1.105 369 L CA 1.321 56.135 54.840 -0.043 0.000 0.775 369 L CB -0.357 41.760 42.059 0.097 0.000 0.913 369 L HN 0.406 nan 8.230 nan 0.000 0.440 370 M N -1.538 118.024 119.600 -0.063 0.000 2.160 370 M HA -0.076 4.404 4.480 0.000 0.000 0.264 370 M C 1.407 177.659 176.300 -0.081 0.000 1.073 370 M CA 0.960 56.230 55.300 -0.050 0.000 1.142 370 M CB -0.079 32.509 32.600 -0.021 0.000 1.358 370 M HN -0.008 nan 8.290 nan 0.000 0.422 371 S N 0.807 116.444 115.700 -0.106 0.000 3.593 371 S HA 0.152 4.622 4.470 0.000 0.000 0.224 371 S C 0.632 175.124 174.600 -0.179 0.000 1.333 371 S CA -0.009 58.123 58.200 -0.115 0.000 1.164 371 S CB -0.421 62.725 63.200 -0.090 0.000 1.281 371 S HN 0.241 nan 8.310 nan 0.000 0.457 372 V N -0.556 119.264 119.914 -0.156 0.000 3.777 372 V HA 0.057 4.177 4.120 0.000 0.000 0.285 372 V C 1.283 177.328 176.094 -0.082 0.000 1.668 372 V CA -0.239 61.970 62.300 -0.153 0.000 1.178 372 V CB 0.047 31.722 31.823 -0.247 0.000 0.962 372 V HN 0.381 nan 8.190 nan 0.000 0.411 373 E N 0.764 120.926 120.200 -0.063 0.000 2.107 373 E HA -0.036 4.315 4.350 0.000 0.000 0.191 373 E C 0.618 177.203 176.600 -0.024 0.000 0.982 373 E CA 1.080 57.460 56.400 -0.033 0.000 0.809 373 E CB -0.027 29.658 29.700 -0.025 0.000 0.756 373 E HN 0.474 nan 8.360 nan 0.000 0.459 374 T N 1.617 116.152 114.554 -0.031 0.000 2.829 374 T HA 0.108 4.458 4.350 0.000 0.000 0.293 374 T C 1.151 175.839 174.700 -0.019 0.000 0.970 374 T CA 0.200 62.286 62.100 -0.023 0.000 1.168 374 T CB 1.241 70.089 68.868 -0.033 0.000 0.911 374 T HN 0.195 nan 8.240 nan 0.000 0.535 375 A N 3.452 126.268 122.820 -0.006 0.000 1.958 375 A HA -0.233 4.087 4.320 0.000 0.000 0.221 375 A C 2.278 179.863 177.584 0.002 0.000 1.178 375 A CA 1.929 53.968 52.037 0.003 0.000 0.642 375 A CB -0.610 18.398 19.000 0.013 0.000 0.816 375 A HN 0.890 nan 8.150 nan 0.000 0.453 376 Q N -0.710 119.081 119.800 -0.015 0.000 2.079 376 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 376 Q C 2.086 178.057 176.000 -0.047 0.000 0.974 376 Q CA 1.644 57.422 55.803 -0.041 0.000 0.840 376 Q CB -0.539 28.147 28.738 -0.087 0.000 0.898 376 Q HN 0.560 nan 8.270 nan 0.000 0.430 377 G N 1.361 110.130 108.800 -0.051 0.000 2.432 377 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 377 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 377 G C 1.338 176.215 174.900 -0.039 0.000 1.135 377 G CA 0.833 45.900 45.100 -0.056 0.000 0.767 377 G HN 0.367 nan 8.290 nan 0.000 0.550 378 L N 0.089 121.299 121.223 -0.022 0.000 2.007 378 L HA 0.220 4.560 4.340 0.000 0.000 0.205 378 L C 2.515 179.403 176.870 0.030 0.000 1.073 378 L CA 1.410 56.247 54.840 -0.005 0.000 0.744 378 L CB -0.751 41.308 42.059 -0.000 0.000 0.898 378 L HN 0.152 nan 8.230 nan 0.000 0.435 379 L N 0.251 121.506 121.223 0.054 0.000 2.189 379 L HA -0.262 4.078 4.340 0.000 0.000 0.214 379 L C 2.110 179.102 176.870 0.204 0.000 1.097 379 L CA 2.172 57.083 54.840 0.118 0.000 0.764 379 L CB -0.852 41.303 42.059 0.160 0.000 0.900 379 L HN 0.588 nan 8.230 nan 0.000 0.436 380 N N -0.898 117.899 118.700 0.162 0.000 2.173 380 N HA -0.201 4.539 4.740 0.000 0.000 0.184 380 N C 1.850 177.429 175.510 0.115 0.000 1.025 380 N CA 1.156 54.340 53.050 0.223 0.000 0.852 380 N CB -0.094 38.444 38.487 0.085 0.000 0.998 380 N HN 0.380 nan 8.380 nan 0.000 0.427 381 E N 0.685 120.913 120.200 0.048 0.000 2.031 381 E HA -0.094 4.256 4.350 0.000 0.000 0.193 381 E C 1.894 178.509 176.600 0.025 0.000 0.994 381 E CA 1.337 57.759 56.400 0.037 0.000 0.800 381 E CB -0.449 29.261 29.700 0.016 0.000 0.752 381 E HN 0.474 nan 8.360 nan 0.000 0.447 382 I N 0.068 120.650 120.570 0.020 0.000 2.118 382 I HA -0.283 3.887 4.170 0.000 0.000 0.241 382 I C 2.389 178.413 176.117 -0.155 0.000 1.070 382 I CA 1.585 62.889 61.300 0.007 0.000 1.327 382 I CB -0.763 37.227 38.000 -0.017 0.000 1.034 382 I HN 0.312 nan 8.210 nan 0.000 0.405 383 G N -0.425 108.123 108.800 -0.420 0.000 2.408 383 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 383 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 383 G C 1.742 176.320 174.900 -0.538 0.000 1.150 383 G CA 0.830 45.357 45.100 -0.955 0.000 0.776 383 G HN 0.352 nan 8.290 nan 0.000 0.542 384 S N 0.520 116.097 115.700 -0.205 0.000 2.370 384 S HA -0.118 4.352 4.470 0.000 0.000 0.226 384 S C 2.172 176.759 174.600 -0.022 0.000 1.033 384 S CA 1.529 59.724 58.200 -0.009 0.000 1.011 384 S CB -0.185 63.053 63.200 0.064 0.000 0.852 384 S HN 0.607 nan 8.310 nan 0.000 0.457 385 E N 1.329 121.506 120.200 -0.038 0.000 2.006 385 E HA -0.031 4.319 4.350 0.000 0.000 0.192 385 E C 2.353 178.936 176.600 -0.029 0.000 0.993 385 E CA 0.884 57.272 56.400 -0.019 0.000 0.808 385 E CB -0.347 29.344 29.700 -0.015 0.000 0.764 385 E HN 0.467 nan 8.360 nan 0.000 0.449 386 A N 0.812 123.597 122.820 -0.058 0.000 2.266 386 A HA -0.195 4.125 4.320 0.000 0.000 0.219 386 A C 1.956 179.511 177.584 -0.048 0.000 1.178 386 A CA 1.134 53.137 52.037 -0.057 0.000 0.678 386 A CB -0.359 18.581 19.000 -0.100 0.000 0.789 386 A HN 0.196 nan 8.150 nan 0.000 0.486 387 L N -2.110 119.088 121.223 -0.041 0.000 2.435 387 L HA 0.368 4.708 4.340 0.000 0.000 0.195 387 L C 1.176 178.064 176.870 0.030 0.000 1.072 387 L CA 0.950 55.793 54.840 0.006 0.000 0.833 387 L CB 0.086 42.169 42.059 0.039 0.000 1.081 387 L HN 0.235 nan 8.230 nan 0.000 0.485 388 L N -0.593 120.651 121.223 0.035 0.000 3.001 388 L HA 0.274 4.614 4.340 0.000 0.000 0.234 388 L C 0.717 177.606 176.870 0.031 0.000 1.321 388 L CA 0.425 55.293 54.840 0.045 0.000 1.138 388 L CB -0.021 42.075 42.059 0.061 0.000 1.503 388 L HN 0.382 nan 8.230 nan 0.000 0.487 389 S N -1.045 114.668 115.700 0.022 0.000 6.814 389 S HA 0.166 4.636 4.470 0.000 0.000 0.074 389 S C 0.906 175.514 174.600 0.015 0.000 1.323 389 S CA 0.679 58.889 58.200 0.016 0.000 1.268 389 S CB -0.271 62.935 63.200 0.009 0.000 1.647 389 S HN 0.392 nan 8.310 nan 0.000 0.540 390 G N 1.131 109.938 108.800 0.011 0.000 2.154 390 G HA2 -0.067 3.893 3.960 0.000 0.000 0.186 390 G HA3 -0.067 3.893 3.960 0.000 0.000 0.186 390 G C 0.204 175.114 174.900 0.018 0.000 1.000 390 G CA 0.852 45.959 45.100 0.013 0.000 0.664 390 G HN 1.647 nan 8.290 nan 0.000 0.513 391 T N -2.969 111.598 114.554 0.021 0.000 2.831 391 T HA 0.699 5.049 4.350 0.000 0.000 0.287 391 T C -0.889 173.853 174.700 0.070 0.000 1.070 391 T CA -0.354 61.768 62.100 0.038 0.000 1.010 391 T CB 2.490 71.371 68.868 0.020 0.000 1.264 391 T HN 0.670 nan 8.240 nan 0.000 0.532 392 H N 0.783 119.844 119.070 -0.014 0.000 2.854 392 H HA 0.326 4.882 4.556 0.000 0.000 0.275 392 H C -0.783 174.544 175.328 -0.001 0.000 1.198 392 H CA -0.357 55.686 56.048 -0.008 0.000 1.489 392 H CB 0.491 30.245 29.762 -0.012 0.000 1.519 392 H HN 0.740 nan 8.280 nan 0.000 0.503 393 T N 3.435 117.794 114.554 -0.324 0.000 2.871 393 T HA 0.164 4.514 4.350 0.000 0.000 0.296 393 T C 0.745 175.235 174.700 -0.349 0.000 0.998 393 T CA 0.341 62.292 62.100 -0.248 0.000 1.162 393 T CB 0.195 68.951 68.868 -0.187 0.000 0.947 393 T HN 0.656 nan 8.240 nan 0.000 0.536 394 A N 6.872 129.622 122.820 -0.117 0.000 2.445 394 A HA 0.342 4.662 4.320 0.000 0.000 0.242 394 A C -0.371 177.188 177.584 -0.042 0.000 1.075 394 A CA -1.304 50.725 52.037 -0.012 0.000 0.777 394 A CB 0.062 19.083 19.000 0.036 0.000 1.013 394 A HN 0.588 nan 8.150 nan 0.000 0.493 395 P HA -0.186 nan 4.420 nan 0.000 0.218 395 P C 1.387 178.674 177.300 -0.022 0.000 1.148 395 P CA 1.991 65.110 63.100 0.033 0.000 0.822 395 P CB -0.031 31.745 31.700 0.126 0.000 0.784 396 S N -0.922 114.774 115.700 -0.007 0.000 2.428 396 S HA -0.044 4.426 4.470 0.000 0.000 0.230 396 S C 2.035 176.608 174.600 -0.045 0.000 1.014 396 S CA 0.832 59.020 58.200 -0.020 0.000 0.957 396 S CB -1.519 61.679 63.200 -0.004 0.000 0.784 396 S HN -0.025 nan 8.310 nan 0.000 0.499 397 V N 1.519 121.402 119.914 -0.053 0.000 2.283 397 V HA -0.059 4.061 4.120 0.000 0.000 0.243 397 V C 2.593 178.627 176.094 -0.101 0.000 1.039 397 V CA 1.446 63.707 62.300 -0.065 0.000 1.016 397 V CB -0.836 30.951 31.823 -0.060 0.000 0.650 397 V HN 0.503 nan 8.190 nan 0.000 0.449 398 V N 0.250 120.074 119.914 -0.149 0.000 2.568 398 V HA -0.223 3.897 4.120 0.000 0.000 0.253 398 V C 2.403 178.367 176.094 -0.216 0.000 1.072 398 V CA 2.211 64.376 62.300 -0.226 0.000 1.084 398 V CB -0.299 31.289 31.823 -0.392 0.000 0.676 398 V HN 0.495 nan 8.190 nan 0.000 0.469 399 A N -0.850 121.870 122.820 -0.166 0.000 1.843 399 A HA -0.195 4.125 4.320 0.000 0.000 0.213 399 A C 2.212 179.744 177.584 -0.087 0.000 1.202 399 A CA 1.484 53.447 52.037 -0.123 0.000 0.607 399 A CB -0.784 18.168 19.000 -0.080 0.000 0.847 399 A HN 0.621 nan 8.150 nan 0.000 0.445 400 Q N -0.761 118.997 119.800 -0.070 0.000 2.308 400 Q HA -0.227 4.113 4.340 0.000 0.000 0.209 400 Q C 1.427 177.393 176.000 -0.056 0.000 0.985 400 Q CA 1.574 57.345 55.803 -0.053 0.000 0.881 400 Q CB 0.020 28.732 28.738 -0.043 0.000 0.917 400 Q HN 0.397 nan 8.270 nan 0.000 0.443 401 K N 0.130 120.487 120.400 -0.072 0.000 2.242 401 K HA 0.013 4.333 4.320 0.000 0.000 0.200 401 K C 1.946 178.506 176.600 -0.067 0.000 1.050 401 K CA 0.133 56.379 56.287 -0.068 0.000 0.981 401 K CB -0.091 32.362 32.500 -0.078 0.000 0.795 401 K HN 0.276 nan 8.250 nan 0.000 0.477 402 I N 3.090 123.609 120.570 -0.084 0.000 2.162 402 I HA -0.254 3.916 4.170 0.000 0.000 0.238 402 I C 1.090 177.175 176.117 -0.054 0.000 1.076 402 I CA 1.951 63.207 61.300 -0.073 0.000 1.353 402 I CB -0.781 37.160 38.000 -0.097 0.000 1.063 402 I HN 0.133 nan 8.210 nan 0.000 0.408 403 D N 0.736 121.105 120.400 -0.052 0.000 2.182 403 D HA -0.161 4.479 4.640 0.000 0.000 0.201 403 D C 1.505 177.783 176.300 -0.037 0.000 0.986 403 D CA 1.063 55.039 54.000 -0.041 0.000 0.847 403 D CB -0.967 39.811 40.800 -0.037 0.000 0.942 403 D HN 0.400 nan 8.370 nan 0.000 0.467 404 S N 0.152 115.829 115.700 -0.038 0.000 3.844 404 S HA 0.268 4.738 4.470 0.000 0.000 0.193 404 S C -0.071 174.508 174.600 -0.036 0.000 1.255 404 S CA -0.752 57.427 58.200 -0.035 0.000 1.028 404 S CB -0.754 62.426 63.200 -0.034 0.000 1.436 404 S HN 0.096 nan 8.310 nan 0.000 0.442 405 V N 2.547 122.439 119.914 -0.037 0.000 2.462 405 V HA 0.332 4.452 4.120 0.000 0.000 0.288 405 V C 0.695 176.764 176.094 -0.043 0.000 1.020 405 V CA -0.567 61.707 62.300 -0.043 0.000 0.857 405 V CB 1.234 33.029 31.823 -0.046 0.000 1.013 405 V HN 0.824 nan 8.190 nan 0.000 0.431 406 T N 1.168 115.696 114.554 -0.043 0.000 2.855 406 T HA 0.013 4.363 4.350 0.000 0.000 0.322 406 T C 1.595 176.268 174.700 -0.045 0.000 1.088 406 T CA 0.822 62.898 62.100 -0.040 0.000 1.104 406 T CB 1.163 70.008 68.868 -0.038 0.000 0.996 406 T HN 0.697 nan 8.240 nan 0.000 0.549 407 S N 1.634 117.312 115.700 -0.036 0.000 2.383 407 S HA -0.121 4.349 4.470 0.000 0.000 0.229 407 S C 2.351 176.924 174.600 -0.045 0.000 1.030 407 S CA 1.437 59.615 58.200 -0.035 0.000 1.002 407 S CB -1.209 61.976 63.200 -0.026 0.000 0.829 407 S HN 0.988 nan 8.310 nan 0.000 0.467 408 A N 1.788 124.581 122.820 -0.045 0.000 1.845 408 A HA -0.140 4.180 4.320 0.000 0.000 0.215 408 A C 1.964 179.502 177.584 -0.076 0.000 1.195 408 A CA 1.880 53.887 52.037 -0.051 0.000 0.616 408 A CB -1.268 17.707 19.000 -0.042 0.000 0.832 408 A HN 0.600 nan 8.150 nan 0.000 0.443 409 D N -0.302 120.048 120.400 -0.083 0.000 2.191 409 D HA -0.183 4.457 4.640 0.000 0.000 0.190 409 D C 2.058 178.253 176.300 -0.175 0.000 1.007 409 D CA 1.914 55.843 54.000 -0.119 0.000 0.865 409 D CB -0.461 40.276 40.800 -0.105 0.000 0.929 409 D HN 0.217 nan 8.370 nan 0.000 0.447 410 V N 0.882 120.709 119.914 -0.145 0.000 2.261 410 V HA -0.224 3.896 4.120 0.000 0.000 0.246 410 V C 2.706 178.705 176.094 -0.157 0.000 1.047 410 V CA 1.292 63.494 62.300 -0.164 0.000 1.015 410 V CB -0.471 31.297 31.823 -0.092 0.000 0.642 410 V HN 0.064 nan 8.190 nan 0.000 0.446 411 V N 0.611 120.466 119.914 -0.099 0.000 2.594 411 V HA -0.217 3.903 4.120 0.000 0.000 0.253 411 V C 2.211 178.254 176.094 -0.084 0.000 1.069 411 V CA 1.814 64.072 62.300 -0.070 0.000 1.082 411 V CB -0.975 30.822 31.823 -0.043 0.000 0.680 411 V HN 0.561 nan 8.190 nan 0.000 0.469 412 N N 0.740 119.369 118.700 -0.119 0.000 2.135 412 N HA -0.056 4.684 4.740 0.000 0.000 0.186 412 N C 2.039 177.441 175.510 -0.180 0.000 1.027 412 N CA 1.594 54.573 53.050 -0.119 0.000 0.849 412 N CB -0.381 38.036 38.487 -0.117 0.000 1.002 412 N HN 0.478 nan 8.380 nan 0.000 0.425 413 A N 1.480 124.081 122.820 -0.365 0.000 1.892 413 A HA -0.111 4.209 4.320 0.000 0.000 0.218 413 A C 2.417 179.834 177.584 -0.278 0.000 1.188 413 A CA 2.287 53.908 52.037 -0.692 0.000 0.631 413 A CB -1.036 17.175 19.000 -1.315 0.000 0.822 413 A HN 0.328 nan 8.150 nan 0.000 0.447 414 A N -0.244 122.479 122.820 -0.161 0.000 1.884 414 A HA -0.267 4.053 4.320 0.000 0.000 0.219 414 A C 2.112 179.777 177.584 0.133 0.000 1.197 414 A CA 2.182 54.242 52.037 0.039 0.000 0.637 414 A CB -0.615 18.396 19.000 0.020 0.000 0.827 414 A HN 0.587 nan 8.150 nan 0.000 0.450 415 K N -0.605 119.829 120.400 0.057 0.000 2.001 415 K HA -0.245 4.075 4.320 0.000 0.000 0.214 415 K C 2.245 178.910 176.600 0.109 0.000 1.050 415 K CA 1.921 58.251 56.287 0.072 0.000 0.934 415 K CB -0.271 32.242 32.500 0.022 0.000 0.718 415 K HN 0.512 nan 8.250 nan 0.000 0.443 416 K N 0.402 120.858 120.400 0.094 0.000 2.077 416 K HA -0.253 4.067 4.320 0.000 0.000 0.213 416 K C 2.048 178.747 176.600 0.165 0.000 1.051 416 K CA 1.952 58.310 56.287 0.119 0.000 0.929 416 K CB -0.287 32.314 32.500 0.169 0.000 0.715 416 K HN 0.122 nan 8.250 nan 0.000 0.451 417 F N 0.784 120.835 119.950 0.168 0.000 2.102 417 F HA -0.186 4.341 4.527 0.000 0.000 0.298 417 F C 1.685 177.577 175.800 0.154 0.000 1.105 417 F CA 1.468 59.602 58.000 0.223 0.000 1.239 417 F CB -0.133 39.089 39.000 0.370 0.000 0.991 417 F HN -0.165 nan 8.300 nan 0.000 0.474 418 V N 0.212 120.289 119.914 0.272 0.000 2.759 418 V HA -0.216 3.904 4.120 0.000 0.000 0.256 418 V C 2.357 178.452 176.094 0.002 0.000 1.080 418 V CA 1.639 64.030 62.300 0.151 0.000 1.101 418 V CB -1.245 30.699 31.823 0.202 0.000 0.698 418 V HN 0.569 nan 8.190 nan 0.000 0.477 419 S N 0.536 116.231 115.700 -0.007 0.000 2.444 419 S HA 0.207 4.677 4.470 0.000 0.000 0.223 419 S C 1.518 176.071 174.600 -0.079 0.000 1.054 419 S CA 0.456 58.638 58.200 -0.030 0.000 0.947 419 S CB -0.757 62.439 63.200 -0.006 0.000 0.850 419 S HN 0.573 nan 8.310 nan 0.000 0.527 420 G N 1.730 110.468 108.800 -0.103 0.000 2.771 420 G HA2 0.189 4.149 3.960 0.000 0.000 0.242 420 G HA3 0.189 4.149 3.960 0.000 0.000 0.242 420 G C -0.461 174.326 174.900 -0.189 0.000 1.233 420 G CA -0.466 44.541 45.100 -0.155 0.000 0.858 420 G HN 0.563 nan 8.290 nan 0.000 0.591 421 K N 0.344 120.624 120.400 -0.199 0.000 2.339 421 K HA 0.174 4.494 4.320 0.000 0.000 0.286 421 K C 0.112 176.645 176.600 -0.111 0.000 1.050 421 K CA -0.006 56.205 56.287 -0.127 0.000 0.956 421 K CB 0.288 32.754 32.500 -0.057 0.000 0.990 421 K HN 0.363 nan 8.250 nan 0.000 0.475 422 K N 1.610 121.946 120.400 -0.106 0.000 2.110 422 K HA 0.203 4.523 4.320 0.000 0.000 0.263 422 K C -0.749 175.821 176.600 -0.050 0.000 0.975 422 K CA -0.643 55.579 56.287 -0.108 0.000 0.895 422 K CB 1.628 34.015 32.500 -0.188 0.000 1.060 422 K HN 0.601 nan 8.250 nan 0.000 0.448 423 S N 2.769 118.442 115.700 -0.045 0.000 2.605 423 S HA 0.488 4.958 4.470 0.000 0.000 0.308 423 S C -0.587 173.929 174.600 -0.140 0.000 1.113 423 S CA -0.988 57.125 58.200 -0.145 0.000 1.049 423 S CB 1.023 64.081 63.200 -0.236 0.000 1.001 423 S HN 0.652 nan 8.310 nan 0.000 0.480 424 M N 3.263 122.766 119.600 -0.161 0.000 2.578 424 M HA 0.786 5.266 4.480 0.000 0.000 0.321 424 M C -1.562 174.639 176.300 -0.164 0.000 1.182 424 M CA -0.698 54.505 55.300 -0.162 0.000 0.965 424 M CB 2.026 34.543 32.600 -0.139 0.000 1.694 424 M HN 0.976 nan 8.290 nan 0.000 0.461 425 A N 2.930 125.649 122.820 -0.168 0.000 2.414 425 A HA 0.849 5.169 4.320 0.000 0.000 0.286 425 A C -1.539 175.949 177.584 -0.161 0.000 1.073 425 A CA -0.429 51.525 52.037 -0.139 0.000 0.727 425 A CB 1.078 20.019 19.000 -0.098 0.000 1.215 425 A HN 1.032 nan 8.150 nan 0.000 0.430 426 A N 1.433 124.164 122.820 -0.148 0.000 2.469 426 A HA 0.985 5.305 4.320 0.000 0.000 0.299 426 A C -0.211 177.300 177.584 -0.122 0.000 1.098 426 A CA -0.019 51.926 52.037 -0.153 0.000 0.737 426 A CB 1.547 20.443 19.000 -0.174 0.000 1.312 426 A HN 2.283 nan 8.150 nan 0.000 0.414 427 S N -0.081 115.553 115.700 -0.110 0.000 2.546 427 S HA 0.901 5.371 4.470 0.000 0.000 0.272 427 S C -0.158 174.382 174.600 -0.100 0.000 1.140 427 S CA 0.310 58.441 58.200 -0.115 0.000 0.920 427 S CB 1.163 64.273 63.200 -0.150 0.000 1.083 427 S HN 2.810 nan 8.310 nan 0.000 0.476 428 G N 1.538 110.285 108.800 -0.088 0.000 2.302 428 G HA2 0.116 4.076 3.960 0.000 0.000 0.264 428 G HA3 0.116 4.076 3.960 0.000 0.000 0.264 428 G C -1.814 173.083 174.900 -0.006 0.000 1.335 428 G CA -0.372 44.708 45.100 -0.032 0.000 0.982 428 G HN 0.810 nan 8.290 nan 0.000 0.473 429 D N 1.504 121.916 120.400 0.020 0.000 2.483 429 D HA 0.285 4.925 4.640 0.000 0.000 0.220 429 D C 1.733 178.018 176.300 -0.026 0.000 1.173 429 D CA -0.267 53.736 54.000 0.005 0.000 0.964 429 D CB 0.083 40.891 40.800 0.014 0.000 1.046 429 D HN 0.359 nan 8.370 nan 0.000 0.517 430 L N 2.172 123.365 121.223 -0.049 0.000 2.622 430 L HA 0.044 4.384 4.340 0.000 0.000 0.233 430 L C 2.544 179.366 176.870 -0.079 0.000 1.156 430 L CA 0.277 55.064 54.840 -0.088 0.000 0.866 430 L CB -0.275 41.699 42.059 -0.141 0.000 0.980 430 L HN 0.362 nan 8.230 nan 0.000 0.448 431 G N 0.194 108.969 108.800 -0.042 0.000 2.661 431 G HA2 -0.333 3.627 3.960 0.000 0.000 0.224 431 G HA3 -0.333 3.627 3.960 0.000 0.000 0.224 431 G C 1.607 176.497 174.900 -0.017 0.000 1.114 431 G CA 1.500 46.588 45.100 -0.019 0.000 0.751 431 G HN 0.448 nan 8.290 nan 0.000 0.609 432 S N -0.600 115.078 115.700 -0.036 0.000 2.539 432 S HA 0.187 4.657 4.470 0.000 0.000 0.221 432 S C 0.800 175.376 174.600 -0.040 0.000 0.987 432 S CA -0.154 58.028 58.200 -0.030 0.000 0.929 432 S CB 0.564 63.736 63.200 -0.046 0.000 0.832 432 S HN 0.327 nan 8.310 nan 0.000 0.492 433 T N 5.167 119.675 114.554 -0.076 0.000 2.907 433 T HA 0.277 4.627 4.350 0.000 0.000 0.298 433 T C -2.271 172.351 174.700 -0.130 0.000 1.017 433 T CA -0.835 61.202 62.100 -0.106 0.000 1.118 433 T CB 0.897 69.675 68.868 -0.150 0.000 0.948 433 T HN 0.164 nan 8.240 nan 0.000 0.531 434 P HA 0.446 nan 4.420 nan 0.000 0.281 434 P C -0.923 176.322 177.300 -0.091 0.000 1.264 434 P CA -0.696 62.398 63.100 -0.010 0.000 0.824 434 P CB 0.767 32.498 31.700 0.051 0.000 1.092 435 F N 0.073 120.017 119.950 -0.011 0.000 2.378 435 F HA 0.144 4.671 4.527 0.000 0.000 0.325 435 F C 1.964 177.753 175.800 -0.018 0.000 1.097 435 F CA -0.514 57.473 58.000 -0.021 0.000 1.079 435 F CB 0.093 39.081 39.000 -0.020 0.000 1.240 435 F HN 0.103 nan 8.300 nan 0.000 0.519 436 L N 1.757 123.075 121.223 0.158 0.000 2.089 436 L HA -0.234 4.106 4.340 0.000 0.000 0.213 436 L C 1.716 178.631 176.870 0.076 0.000 1.079 436 L CA 1.925 56.808 54.840 0.072 0.000 0.758 436 L CB -1.025 41.042 42.059 0.014 0.000 0.891 436 L HN 0.728 nan 8.230 nan 0.000 0.433 437 D N -1.963 118.492 120.400 0.092 0.000 2.344 437 D HA -0.074 4.566 4.640 0.000 0.000 0.242 437 D C 0.950 177.282 176.300 0.054 0.000 1.159 437 D CA 0.370 54.399 54.000 0.048 0.000 0.859 437 D CB -0.333 40.475 40.800 0.013 0.000 0.925 437 D HN 0.530 nan 8.370 nan 0.000 0.510 438 E N -0.283 119.969 120.200 0.087 0.000 2.583 438 E HA 0.241 4.591 4.350 0.000 0.000 0.213 438 E C 0.223 176.866 176.600 0.070 0.000 0.989 438 E CA -0.135 56.312 56.400 0.078 0.000 0.991 438 E CB 0.870 30.637 29.700 0.112 0.000 1.040 438 E HN 0.343 nan 8.360 nan 0.000 0.481 439 L N 0.000 121.268 121.223 0.074 0.000 2.949 439 L HA 0.000 4.340 4.340 0.000 0.000 0.249 439 L CA 0.000 54.890 54.840 0.083 0.000 0.813 439 L CB 0.000 42.132 42.059 0.121 0.000 0.961 439 L HN 0.000 nan 8.230 nan 0.000 0.502