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 3nvt_1_B DATA FIRST_RESID 6 DATA SEQUENCE LEELRTQVDQ LNIDLLELIS KRANLVQXXX XXXXXXXXXX XXXXXXXEML DATA SEQUENCE NTILAANEGP FEDSTVQKLF KEIFKAGLEL QXXXXSKALL VSRKNKKEDT DATA SEQUENCE IVTVKGLPIG NGEPVFVFGP CSVESYEQVA AVAESIKAKG LKLIRGGAFK DATA SEQUENCE PRTSPYDFQG LGLEGLKILK RVSDEYGLGV ISEIVTPADI EVALDYVDVI DATA SEQUENCE QIGARNMQNF ELLKAAGRVD KPILLKRGLS ATIEEFIGAA EYIMSQGNGK DATA SEQUENCE IILCERGIRT YEKATRNTLD ISAVPILKKE THLPVMVDVT HSTGRKDLLL DATA SEQUENCE PCAKAALAIE ADGVMAEVHP DPAVALSDSA QQMDIPEFEE FWNAILASNL DATA SEQUENCE V 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.870 176.870 -0.001 0.000 1.165 6 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 6 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 7 E N 1.442 121.642 120.200 -0.000 0.000 2.097 7 E HA -0.267 4.083 4.350 0.000 0.000 0.196 7 E C 1.496 178.096 176.600 -0.000 0.000 1.000 7 E CA 2.073 58.473 56.400 -0.000 0.000 0.804 7 E CB 0.008 29.708 29.700 -0.000 0.000 0.740 7 E HN 0.491 nan 8.360 nan 0.000 0.454 8 E N 0.777 120.977 120.200 -0.000 0.000 2.017 8 E HA -0.180 4.170 4.350 0.000 0.000 0.193 8 E C 2.239 178.839 176.600 -0.000 0.000 0.997 8 E CA 1.030 57.430 56.400 -0.000 0.000 0.804 8 E CB -0.168 29.531 29.700 -0.001 0.000 0.757 8 E HN 0.208 nan 8.360 nan 0.000 0.448 9 L N 0.563 121.786 121.223 -0.001 0.000 2.083 9 L HA -0.178 4.162 4.340 0.000 0.000 0.209 9 L C 2.592 179.462 176.870 0.000 0.000 1.083 9 L CA 1.159 55.998 54.840 -0.001 0.000 0.752 9 L CB -0.387 41.670 42.059 -0.002 0.000 0.899 9 L HN 0.082 nan 8.230 nan 0.000 0.433 10 R N -0.267 120.233 120.500 0.000 0.000 2.075 10 R HA -0.134 4.206 4.340 0.000 0.000 0.232 10 R C 2.461 178.762 176.300 0.001 0.000 1.126 10 R CA 1.924 58.025 56.100 0.001 0.000 0.963 10 R CB -0.600 29.701 30.300 0.001 0.000 0.858 10 R HN 0.515 nan 8.270 nan 0.000 0.435 11 T N -1.440 113.114 114.554 0.001 0.000 2.867 11 T HA -0.125 4.225 4.350 0.000 0.000 0.268 11 T C 1.830 176.531 174.700 0.002 0.000 1.057 11 T CA 0.876 62.977 62.100 0.001 0.000 1.136 11 T CB -0.040 68.829 68.868 0.001 0.000 0.874 11 T HN 0.251 nan 8.240 nan 0.000 0.466 12 Q N 0.414 120.215 119.800 0.002 0.000 2.079 12 Q HA 0.007 4.347 4.340 0.000 0.000 0.200 12 Q C 2.636 178.638 176.000 0.004 0.000 0.974 12 Q CA 1.304 57.108 55.803 0.003 0.000 0.840 12 Q CB -0.343 28.397 28.738 0.002 0.000 0.898 12 Q HN 0.431 nan 8.270 nan 0.000 0.430 13 V N 1.713 121.629 119.914 0.003 0.000 2.343 13 V HA -0.268 3.852 4.120 0.000 0.000 0.247 13 V C 1.686 177.782 176.094 0.004 0.000 1.051 13 V CA 1.927 64.230 62.300 0.005 0.000 1.036 13 V CB -0.485 31.341 31.823 0.005 0.000 0.654 13 V HN 0.356 nan 8.190 nan 0.000 0.451 14 D N -0.614 119.788 120.400 0.003 0.000 2.144 14 D HA -0.207 4.433 4.640 0.000 0.000 0.199 14 D C 2.214 178.514 176.300 0.001 0.000 0.984 14 D CA 1.528 55.529 54.000 0.001 0.000 0.834 14 D CB -0.023 40.777 40.800 0.001 0.000 0.955 14 D HN 0.462 nan 8.370 nan 0.000 0.465 15 Q N 0.544 120.345 119.800 0.002 0.000 2.123 15 Q HA -0.002 4.338 4.340 0.000 0.000 0.199 15 Q C 2.260 178.263 176.000 0.004 0.000 0.966 15 Q CA 0.735 56.540 55.803 0.003 0.000 0.845 15 Q CB -0.315 28.425 28.738 0.004 0.000 0.907 15 Q HN 0.262 nan 8.270 nan 0.000 0.439 16 L N 0.420 121.646 121.223 0.005 0.000 2.083 16 L HA -0.197 4.143 4.340 0.000 0.000 0.209 16 L C 1.916 178.787 176.870 0.003 0.000 1.083 16 L CA 1.003 55.847 54.840 0.006 0.000 0.752 16 L CB -0.545 41.520 42.059 0.010 0.000 0.899 16 L HN 0.297 nan 8.230 nan 0.000 0.433 17 N N 0.155 118.855 118.700 0.001 0.000 2.069 17 N HA -0.171 4.569 4.740 0.000 0.000 0.191 17 N C 1.756 177.263 175.510 -0.006 0.000 1.031 17 N CA 1.289 54.336 53.050 -0.004 0.000 0.852 17 N CB -0.173 38.311 38.487 -0.004 0.000 1.018 17 N HN 0.184 nan 8.380 nan 0.000 0.423 18 I N 1.591 122.159 120.570 -0.003 0.000 2.252 18 I HA -0.183 3.987 4.170 0.000 0.000 0.245 18 I C 1.415 177.532 176.117 -0.001 0.000 1.102 18 I CA 1.174 62.473 61.300 -0.002 0.000 1.385 18 I CB -1.118 36.882 38.000 -0.000 0.000 1.064 18 I HN 0.083 nan 8.210 nan 0.000 0.414 19 D N 0.908 121.309 120.400 0.001 0.000 2.149 19 D HA -0.152 4.488 4.640 0.000 0.000 0.198 19 D C 2.467 178.768 176.300 0.002 0.000 0.990 19 D CA 1.012 55.014 54.000 0.004 0.000 0.839 19 D CB -0.167 40.638 40.800 0.008 0.000 0.948 19 D HN 0.294 nan 8.370 nan 0.000 0.460 20 L N 0.154 121.374 121.223 -0.005 0.000 2.027 20 L HA -0.158 4.182 4.340 0.000 0.000 0.206 20 L C 2.427 179.287 176.870 -0.018 0.000 1.074 20 L CA 0.424 55.255 54.840 -0.016 0.000 0.745 20 L CB -0.320 41.722 42.059 -0.029 0.000 0.898 20 L HN 0.078 nan 8.230 nan 0.000 0.433 21 L N 0.129 121.343 121.223 -0.015 0.000 1.989 21 L HA -0.252 4.088 4.340 0.000 0.000 0.211 21 L C 2.392 179.259 176.870 -0.005 0.000 1.071 21 L CA 1.899 56.731 54.840 -0.013 0.000 0.749 21 L CB -0.594 41.459 42.059 -0.010 0.000 0.890 21 L HN 0.240 nan 8.230 nan 0.000 0.431 22 E N -0.809 119.390 120.200 -0.000 0.000 2.077 22 E HA -0.243 4.108 4.350 0.000 0.000 0.193 22 E C 2.158 178.764 176.600 0.010 0.000 0.989 22 E CA 1.333 57.736 56.400 0.005 0.000 0.800 22 E CB -0.332 29.372 29.700 0.006 0.000 0.746 22 E HN 0.409 nan 8.360 nan 0.000 0.452 23 L N 1.036 122.265 121.223 0.010 0.000 2.056 23 L HA -0.117 4.224 4.340 0.000 0.000 0.207 23 L C 2.050 178.933 176.870 0.022 0.000 1.078 23 L CA 1.397 56.249 54.840 0.019 0.000 0.749 23 L CB -0.135 41.936 42.059 0.021 0.000 0.901 23 L HN 0.097 nan 8.230 nan 0.000 0.433 24 I N -1.089 119.485 120.570 0.008 0.000 2.252 24 I HA -0.264 3.907 4.170 0.000 0.000 0.245 24 I C 2.551 178.679 176.117 0.019 0.000 1.102 24 I CA 1.346 62.650 61.300 0.007 0.000 1.385 24 I CB -0.425 37.561 38.000 -0.023 0.000 1.064 24 I HN 0.416 nan 8.210 nan 0.000 0.414 25 S N 0.772 116.479 115.700 0.012 0.000 2.383 25 S HA -0.237 4.233 4.470 0.000 0.000 0.227 25 S C 2.054 176.666 174.600 0.020 0.000 1.026 25 S CA 1.141 59.349 58.200 0.014 0.000 0.981 25 S CB -0.382 62.822 63.200 0.008 0.000 0.818 25 S HN 0.381 nan 8.310 nan 0.000 0.472 26 K N 1.582 121.994 120.400 0.021 0.000 2.026 26 K HA -0.108 4.212 4.320 0.000 0.000 0.208 26 K C 2.623 179.242 176.600 0.031 0.000 1.048 26 K CA 1.199 57.500 56.287 0.023 0.000 0.929 26 K CB -0.293 32.221 32.500 0.023 0.000 0.713 26 K HN 0.429 nan 8.250 nan 0.000 0.439 27 R N 0.309 120.834 120.500 0.042 0.000 2.083 27 R HA -0.154 4.186 4.340 0.000 0.000 0.237 27 R C 2.165 178.497 176.300 0.053 0.000 1.137 27 R CA 1.509 57.643 56.100 0.056 0.000 0.951 27 R CB -0.419 29.932 30.300 0.086 0.000 0.851 27 R HN 0.299 nan 8.270 nan 0.000 0.434 28 A N 1.591 124.442 122.820 0.051 0.000 1.883 28 A HA -0.226 4.094 4.320 0.000 0.000 0.217 28 A C 1.834 179.437 177.584 0.031 0.000 1.186 28 A CA 1.837 53.901 52.037 0.046 0.000 0.624 28 A CB -0.744 18.279 19.000 0.038 0.000 0.822 28 A HN 0.463 nan 8.150 nan 0.000 0.444 29 N N 0.074 118.789 118.700 0.024 0.000 2.149 29 N HA -0.133 4.607 4.740 0.000 0.000 0.188 29 N C 1.669 177.188 175.510 0.016 0.000 1.019 29 N CA 1.531 54.592 53.050 0.017 0.000 0.857 29 N CB -0.494 38.002 38.487 0.015 0.000 0.997 29 N HN 0.554 nan 8.380 nan 0.000 0.426 30 L N 0.131 121.365 121.223 0.019 0.000 2.023 30 L HA -0.075 4.265 4.340 0.000 0.000 0.205 30 L C 2.297 179.172 176.870 0.010 0.000 1.073 30 L CA 0.673 55.521 54.840 0.014 0.000 0.745 30 L CB -0.608 41.461 42.059 0.018 0.000 0.900 30 L HN -0.066 nan 8.230 nan 0.000 0.435 31 V N -0.257 119.665 119.914 0.014 0.000 2.324 31 V HA -0.303 3.817 4.120 0.000 0.000 0.250 31 V C 1.698 177.792 176.094 0.001 0.000 1.060 31 V CA 1.165 63.467 62.300 0.003 0.000 1.042 31 V CB -0.644 31.185 31.823 0.010 0.000 0.650 31 V HN 0.510 nan 8.190 nan 0.000 0.450 54 M N 1.059 120.622 119.600 -0.062 0.000 2.461 54 M HA 0.296 4.776 4.480 0.000 0.000 0.255 54 M C 1.030 177.312 176.300 -0.030 0.000 1.137 54 M CA 0.363 55.613 55.300 -0.083 0.000 1.086 54 M CB 0.496 32.975 32.600 -0.201 0.000 1.356 54 M HN 0.164 nan 8.290 nan 0.000 0.487 55 L N 0.742 121.980 121.223 0.025 0.000 2.217 55 L HA -0.143 4.197 4.340 0.000 0.000 0.211 55 L C 1.658 178.506 176.870 -0.038 0.000 1.107 55 L CA 0.483 55.336 54.840 0.022 0.000 0.783 55 L CB -0.911 41.196 42.059 0.080 0.000 0.919 55 L HN 0.349 nan 8.230 nan 0.000 0.442 56 N N -0.634 118.051 118.700 -0.025 0.000 2.069 56 N HA -0.207 4.533 4.740 0.000 0.000 0.191 56 N C 1.908 177.394 175.510 -0.041 0.000 1.031 56 N CA 1.992 55.026 53.050 -0.027 0.000 0.852 56 N CB -0.772 37.703 38.487 -0.021 0.000 1.018 56 N HN 0.172 nan 8.380 nan 0.000 0.423 57 T N 0.372 114.896 114.554 -0.050 0.000 2.942 57 T HA 0.144 4.494 4.350 0.000 0.000 0.265 57 T C 1.893 176.545 174.700 -0.079 0.000 1.062 57 T CA 0.297 62.365 62.100 -0.052 0.000 1.139 57 T CB -0.176 68.664 68.868 -0.045 0.000 0.883 57 T HN 0.101 nan 8.240 nan 0.000 0.468 58 I N 0.789 121.278 120.570 -0.135 0.000 2.142 58 I HA -0.135 4.035 4.170 0.000 0.000 0.240 58 I C 2.319 178.339 176.117 -0.161 0.000 1.078 58 I CA 1.305 62.465 61.300 -0.234 0.000 1.343 58 I CB -0.348 37.335 38.000 -0.528 0.000 1.046 58 I HN 0.253 nan 8.210 nan 0.000 0.405 59 L N 0.556 121.707 121.223 -0.120 0.000 2.131 59 L HA -0.187 4.153 4.340 0.000 0.000 0.210 59 L C 2.787 179.641 176.870 -0.027 0.000 1.092 59 L CA 1.067 55.874 54.840 -0.055 0.000 0.759 59 L CB -0.734 41.306 42.059 -0.032 0.000 0.903 59 L HN 0.253 nan 8.230 nan 0.000 0.435 60 A N 0.056 122.857 122.820 -0.032 0.000 2.019 60 A HA -0.088 4.232 4.320 0.000 0.000 0.219 60 A C 2.351 179.929 177.584 -0.010 0.000 1.164 60 A CA 1.652 53.679 52.037 -0.017 0.000 0.644 60 A CB -0.449 18.539 19.000 -0.019 0.000 0.805 60 A HN 0.398 nan 8.150 nan 0.000 0.449 61 A N -0.607 122.204 122.820 -0.015 0.000 2.275 61 A HA 0.161 4.481 4.320 0.000 0.000 0.212 61 A C 0.877 178.471 177.584 0.017 0.000 1.201 61 A CA 0.040 52.077 52.037 -0.000 0.000 0.843 61 A CB -0.460 18.538 19.000 -0.002 0.000 0.873 61 A HN 0.445 nan 8.150 nan 0.000 0.492 62 N N 1.565 120.277 118.700 0.019 0.000 2.452 62 N HA 0.039 4.779 4.740 0.000 0.000 0.266 62 N C -0.084 175.451 175.510 0.040 0.000 1.209 62 N CA 0.465 53.543 53.050 0.047 0.000 0.929 62 N CB 0.456 38.977 38.487 0.057 0.000 1.063 62 N HN 0.216 nan 8.380 nan 0.000 0.472 63 E N 2.127 122.354 120.200 0.044 0.000 2.968 63 E HA 0.270 4.620 4.350 0.000 0.000 0.202 63 E C 0.413 177.025 176.600 0.020 0.000 0.979 63 E CA -0.263 56.153 56.400 0.027 0.000 1.192 63 E CB 0.010 29.722 29.700 0.019 0.000 1.059 63 E HN 0.832 nan 8.360 nan 0.000 0.470 64 G N 2.873 111.692 108.800 0.033 0.000 2.661 64 G HA2 -0.172 3.788 3.960 0.000 0.000 0.685 64 G HA3 -0.172 3.788 3.960 0.000 0.000 0.685 64 G C -1.963 172.916 174.900 -0.035 0.000 1.298 64 G CA -0.370 44.729 45.100 -0.002 0.000 0.855 64 G HN 0.031 nan 8.290 nan 0.000 0.560 65 P HA 0.256 nan 4.420 nan 0.000 0.245 65 P C 0.308 177.463 177.300 -0.241 0.000 1.206 65 P CA 0.401 63.357 63.100 -0.239 0.000 0.781 65 P CB 0.103 31.583 31.700 -0.367 0.000 0.994 66 F N 1.279 121.240 119.950 0.019 0.000 2.389 66 F HA 0.232 4.759 4.527 0.000 0.000 0.337 66 F C 1.362 177.176 175.800 0.022 0.000 1.112 66 F CA -0.755 57.257 58.000 0.020 0.000 1.192 66 F CB 0.336 39.351 39.000 0.026 0.000 1.185 66 F HN -0.228 nan 8.300 nan 0.000 0.552 67 E N 0.948 121.293 120.200 0.240 0.000 2.374 67 E HA 0.006 4.356 4.350 0.000 0.000 0.260 67 E C 0.242 176.914 176.600 0.120 0.000 1.101 67 E CA -0.335 56.145 56.400 0.133 0.000 0.907 67 E CB 0.546 30.305 29.700 0.098 0.000 1.014 67 E HN 0.519 nan 8.360 nan 0.000 0.427 68 D N 0.546 120.993 120.400 0.079 0.000 2.133 68 D HA -0.202 4.438 4.640 0.000 0.000 0.195 68 D C 1.993 178.322 176.300 0.049 0.000 0.997 68 D CA 1.883 55.919 54.000 0.060 0.000 0.840 68 D CB -0.339 40.484 40.800 0.038 0.000 0.947 68 D HN 0.413 nan 8.370 nan 0.000 0.452 69 S N -0.614 115.111 115.700 0.041 0.000 2.370 69 S HA -0.178 4.292 4.470 0.000 0.000 0.226 69 S C 2.062 176.667 174.600 0.009 0.000 1.033 69 S CA 1.694 59.909 58.200 0.025 0.000 1.011 69 S CB -0.885 62.328 63.200 0.022 0.000 0.852 69 S HN 0.176 nan 8.310 nan 0.000 0.457 70 T N 2.344 116.902 114.554 0.006 0.000 2.737 70 T HA 0.012 4.362 4.350 0.000 0.000 0.265 70 T C 1.972 176.613 174.700 -0.099 0.000 1.038 70 T CA 1.311 63.365 62.100 -0.077 0.000 1.144 70 T CB -0.680 68.116 68.868 -0.119 0.000 0.866 70 T HN 0.274 nan 8.240 nan 0.000 0.434 71 V N 1.730 121.642 119.914 -0.004 0.000 2.282 71 V HA -0.284 3.836 4.120 0.000 0.000 0.249 71 V C 2.659 178.850 176.094 0.161 0.000 1.057 71 V CA 2.117 64.475 62.300 0.096 0.000 1.032 71 V CB -0.740 31.180 31.823 0.162 0.000 0.645 71 V HN 0.509 nan 8.190 nan 0.000 0.447 72 Q N -0.142 119.708 119.800 0.082 0.000 2.084 72 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 72 Q C 2.288 178.311 176.000 0.039 0.000 0.978 72 Q CA 1.778 57.624 55.803 0.072 0.000 0.844 72 Q CB -0.064 28.697 28.738 0.038 0.000 0.898 72 Q HN 0.624 nan 8.270 nan 0.000 0.426 73 K N 0.031 120.425 120.400 -0.010 0.000 2.147 73 K HA -0.111 4.209 4.320 0.000 0.000 0.205 73 K C 2.070 178.608 176.600 -0.103 0.000 1.049 73 K CA 1.109 57.365 56.287 -0.050 0.000 0.936 73 K CB -0.028 32.435 32.500 -0.061 0.000 0.722 73 K HN 0.256 nan 8.250 nan 0.000 0.446 74 L N -0.501 120.640 121.223 -0.136 0.000 2.072 74 L HA -0.113 4.227 4.340 0.000 0.000 0.205 74 L C 2.087 178.736 176.870 -0.368 0.000 1.079 74 L CA 1.164 55.849 54.840 -0.258 0.000 0.752 74 L CB -0.316 41.539 42.059 -0.340 0.000 0.906 74 L HN 0.093 nan 8.230 nan 0.000 0.436 75 F N 0.341 120.075 119.950 -0.360 0.000 2.234 75 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 75 F C 2.491 177.668 175.800 -1.039 0.000 1.087 75 F CA 1.185 58.762 58.000 -0.704 0.000 1.340 75 F CB -0.248 38.388 39.000 -0.606 0.000 1.031 75 F HN -0.092 nan 8.300 nan 0.000 0.500 76 K N -0.016 120.174 120.400 -0.350 0.000 2.097 76 K HA -0.153 4.167 4.320 0.000 0.000 0.206 76 K C 1.920 178.433 176.600 -0.145 0.000 1.049 76 K CA 1.193 57.379 56.287 -0.169 0.000 0.933 76 K CB -0.143 32.352 32.500 -0.008 0.000 0.717 76 K HN 0.183 nan 8.250 nan 0.000 0.442 77 E N 0.842 120.933 120.200 -0.181 0.000 2.106 77 E HA -0.124 4.226 4.350 0.000 0.000 0.192 77 E C 2.046 178.560 176.600 -0.143 0.000 0.984 77 E CA 0.908 57.228 56.400 -0.132 0.000 0.806 77 E CB -0.100 29.516 29.700 -0.140 0.000 0.750 77 E HN 0.364 nan 8.360 nan 0.000 0.458 78 I N 0.482 120.891 120.570 -0.268 0.000 2.315 78 I HA -0.237 3.933 4.170 0.000 0.000 0.248 78 I C 2.027 178.142 176.117 -0.003 0.000 1.117 78 I CA 0.880 62.055 61.300 -0.208 0.000 1.404 78 I CB -0.247 37.543 38.000 -0.351 0.000 1.071 78 I HN -0.023 nan 8.210 nan 0.000 0.419 79 F N 1.247 121.216 119.950 0.032 0.000 2.206 79 F HA -0.084 4.443 4.527 0.000 0.000 0.298 79 F C 2.409 178.220 175.800 0.018 0.000 1.090 79 F CA 0.835 58.858 58.000 0.037 0.000 1.323 79 F CB -1.125 37.907 39.000 0.054 0.000 1.028 79 F HN -0.089 nan 8.300 nan 0.000 0.492 80 K N 0.419 120.921 120.400 0.170 0.000 2.063 80 K HA -0.133 4.187 4.320 0.000 0.000 0.208 80 K C 2.348 178.985 176.600 0.061 0.000 1.048 80 K CA 1.263 57.605 56.287 0.092 0.000 0.928 80 K CB -0.554 31.974 32.500 0.047 0.000 0.713 80 K HN 0.198 nan 8.250 nan 0.000 0.442 81 A N 1.343 124.189 122.820 0.043 0.000 1.917 81 A HA -0.177 4.143 4.320 0.000 0.000 0.219 81 A C 2.439 180.047 177.584 0.040 0.000 1.182 81 A CA 2.129 54.182 52.037 0.026 0.000 0.633 81 A CB -1.491 17.513 19.000 0.007 0.000 0.819 81 A HN 0.461 nan 8.150 nan 0.000 0.448 82 G N -0.239 108.602 108.800 0.068 0.000 2.507 82 G HA2 -0.211 3.750 3.960 0.000 0.000 0.221 82 G HA3 -0.211 3.750 3.960 0.000 0.000 0.221 82 G C 1.180 176.106 174.900 0.042 0.000 1.119 82 G CA 1.056 46.193 45.100 0.062 0.000 0.751 82 G HN 0.502 nan 8.290 nan 0.000 0.574 83 L N 0.580 121.829 121.223 0.042 0.000 2.747 83 L HA 0.168 4.508 4.340 0.000 0.000 0.248 83 L C 2.083 178.966 176.870 0.020 0.000 1.191 83 L CA -0.096 54.762 54.840 0.029 0.000 1.003 83 L CB -0.121 41.956 42.059 0.030 0.000 1.235 83 L HN 0.413 nan 8.230 nan 0.000 0.426 84 E N 1.082 121.294 120.200 0.019 0.000 2.011 84 E HA -0.064 4.286 4.350 0.000 0.000 0.191 84 E C 0.964 177.570 176.600 0.010 0.000 0.979 84 E CA 0.619 57.027 56.400 0.013 0.000 0.822 84 E CB 0.164 29.870 29.700 0.011 0.000 0.782 84 E HN 0.387 nan 8.360 nan 0.000 0.459 85 L N 1.755 122.984 121.223 0.010 0.000 2.923 85 L HA 0.301 4.641 4.340 0.000 0.000 0.231 85 L C 0.126 177.001 176.870 0.008 0.000 1.300 85 L CA -0.177 54.668 54.840 0.008 0.000 1.184 85 L CB 0.449 42.513 42.059 0.007 0.000 1.511 85 L HN 0.256 nan 8.230 nan 0.000 0.448 92 K N 2.244 122.638 120.400 -0.010 0.000 2.446 92 K HA 0.581 4.901 4.320 0.000 0.000 0.203 92 K C 0.545 177.137 176.600 -0.013 0.000 1.027 92 K CA 0.343 56.622 56.287 -0.014 0.000 1.166 92 K CB 0.675 33.166 32.500 -0.015 0.000 0.869 92 K HN 0.554 nan 8.250 nan 0.000 0.504 93 A N 1.349 124.165 122.820 -0.008 0.000 2.462 93 A HA 0.193 4.513 4.320 0.000 0.000 0.243 93 A C 0.228 177.809 177.584 -0.005 0.000 1.076 93 A CA -0.378 51.657 52.037 -0.003 0.000 0.773 93 A CB 0.142 19.145 19.000 0.005 0.000 1.010 93 A HN 0.293 nan 8.150 nan 0.000 0.493 94 L N 2.528 123.746 121.223 -0.009 0.000 2.461 94 L HA 0.016 4.356 4.340 0.000 0.000 0.272 94 L C 1.313 178.189 176.870 0.010 0.000 1.197 94 L CA -0.262 54.569 54.840 -0.015 0.000 0.836 94 L CB 0.297 42.339 42.059 -0.029 0.000 1.105 94 L HN 0.780 nan 8.230 nan 0.000 0.477 95 L N 2.721 123.953 121.223 0.014 0.000 2.131 95 L HA -0.157 4.183 4.340 0.000 0.000 0.210 95 L C 2.118 179.076 176.870 0.146 0.000 1.092 95 L CA 0.856 55.734 54.840 0.063 0.000 0.759 95 L CB -0.471 41.613 42.059 0.042 0.000 0.903 95 L HN 0.733 nan 8.230 nan 0.000 0.435 96 V N -3.567 116.353 119.914 0.010 0.000 3.461 96 V HA 0.048 4.168 4.120 0.000 0.000 0.267 96 V C 1.318 177.208 176.094 -0.340 0.000 1.186 96 V CA 0.239 62.417 62.300 -0.204 0.000 1.154 96 V CB -0.827 30.863 31.823 -0.222 0.000 0.802 96 V HN 0.397 nan 8.190 nan 0.000 0.474 97 S N 0.178 115.837 115.700 -0.068 0.000 2.601 97 S HA 0.383 4.853 4.470 0.000 0.000 0.271 97 S C 0.926 175.599 174.600 0.122 0.000 1.305 97 S CA -0.543 57.642 58.200 -0.026 0.000 1.022 97 S CB 1.267 64.462 63.200 -0.007 0.000 0.940 97 S HN 0.441 nan 8.310 nan 0.000 0.525 98 R N 1.071 121.622 120.500 0.086 0.000 2.193 98 R HA -0.042 4.298 4.340 0.000 0.000 0.229 98 R C 1.931 178.273 176.300 0.070 0.000 1.110 98 R CA 1.130 57.298 56.100 0.114 0.000 0.988 98 R CB -0.259 30.078 30.300 0.062 0.000 0.871 98 R HN 0.700 nan 8.270 nan 0.000 0.458 99 K N 0.356 120.784 120.400 0.046 0.000 2.097 99 K HA -0.159 4.161 4.320 0.000 0.000 0.206 99 K C 1.825 178.443 176.600 0.029 0.000 1.049 99 K CA 1.211 57.515 56.287 0.028 0.000 0.933 99 K CB -0.189 32.321 32.500 0.016 0.000 0.717 99 K HN 0.294 nan 8.250 nan 0.000 0.442 100 N N 1.016 119.746 118.700 0.049 0.000 2.173 100 N HA -0.106 4.634 4.740 0.000 0.000 0.184 100 N C 0.136 175.653 175.510 0.013 0.000 1.025 100 N CA 0.833 53.906 53.050 0.038 0.000 0.852 100 N CB 0.384 38.910 38.487 0.065 0.000 0.998 100 N HN -0.032 nan 8.380 nan 0.000 0.427 101 K N 0.647 121.062 120.400 0.025 0.000 2.613 101 K HA 0.175 4.495 4.320 0.000 0.000 0.248 101 K C 0.179 176.758 176.600 -0.035 0.000 0.959 101 K CA -0.646 55.588 56.287 -0.089 0.000 0.855 101 K CB 1.355 33.648 32.500 -0.346 0.000 1.143 101 K HN -0.178 nan 8.250 nan 0.000 0.437 102 K N 1.389 121.774 120.400 -0.025 0.000 2.103 102 K HA -0.027 4.293 4.320 0.000 0.000 0.204 102 K C -0.183 176.415 176.600 -0.002 0.000 1.052 102 K CA 1.154 57.442 56.287 0.002 0.000 0.945 102 K CB 0.083 32.581 32.500 -0.002 0.000 0.722 102 K HN 0.574 nan 8.250 nan 0.000 0.443 103 E N 1.772 121.948 120.200 -0.040 0.000 2.383 103 E HA 0.042 4.392 4.350 0.000 0.000 0.264 103 E C -0.549 176.038 176.600 -0.022 0.000 1.050 103 E CA -0.111 56.270 56.400 -0.033 0.000 0.896 103 E CB 0.363 30.034 29.700 -0.049 0.000 0.982 103 E HN -0.016 nan 8.360 nan 0.000 0.424 104 D N 1.429 121.835 120.400 0.011 0.000 2.455 104 D HA 0.023 4.663 4.640 0.000 0.000 0.241 104 D C -0.345 175.972 176.300 0.027 0.000 1.138 104 D CA 0.353 54.378 54.000 0.041 0.000 0.877 104 D CB 0.492 41.309 40.800 0.030 0.000 1.187 104 D HN 0.184 nan 8.370 nan 0.000 0.451 105 T N 2.537 117.140 114.554 0.082 0.000 2.794 105 T HA 0.356 4.706 4.350 0.000 0.000 0.296 105 T C 0.578 175.303 174.700 0.043 0.000 0.949 105 T CA -0.270 61.870 62.100 0.068 0.000 1.101 105 T CB 0.262 69.233 68.868 0.172 0.000 0.905 105 T HN 0.139 nan 8.240 nan 0.000 0.516 106 I N 3.515 124.098 120.570 0.023 0.000 2.362 106 I HA 0.367 4.537 4.170 0.000 0.000 0.289 106 I C -0.430 175.698 176.117 0.018 0.000 0.994 106 I CA -0.968 60.343 61.300 0.018 0.000 1.158 106 I CB 1.772 39.780 38.000 0.013 0.000 1.315 106 I HN 0.244 nan 8.210 nan 0.000 0.451 107 V N 5.287 125.212 119.914 0.018 0.000 2.328 107 V HA 0.259 4.380 4.120 0.000 0.000 0.278 107 V C 0.198 176.303 176.094 0.018 0.000 1.021 107 V CA -0.407 61.904 62.300 0.018 0.000 0.838 107 V CB 1.359 33.193 31.823 0.018 0.000 0.999 107 V HN 0.713 nan 8.190 nan 0.000 0.447 108 T N 5.142 119.707 114.554 0.018 0.000 2.771 108 T HA 0.554 4.904 4.350 0.000 0.000 0.291 108 T C -0.212 174.502 174.700 0.023 0.000 0.954 108 T CA -0.221 61.891 62.100 0.021 0.000 1.045 108 T CB 1.203 70.083 68.868 0.020 0.000 0.917 108 T HN 0.370 nan 8.240 nan 0.000 0.484 109 V N 4.511 124.441 119.914 0.026 0.000 2.525 109 V HA 0.464 4.584 4.120 0.000 0.000 0.299 109 V C 0.315 176.430 176.094 0.035 0.000 1.034 109 V CA -1.249 61.069 62.300 0.029 0.000 0.863 109 V CB 1.511 33.351 31.823 0.028 0.000 0.999 109 V HN 0.844 nan 8.190 nan 0.000 0.423 110 K N 3.817 124.239 120.400 0.035 0.000 3.071 110 K HA -0.225 4.096 4.320 0.000 0.000 0.262 110 K C 1.057 177.681 176.600 0.041 0.000 0.977 110 K CA 1.600 57.910 56.287 0.040 0.000 0.721 110 K CB -1.423 31.105 32.500 0.047 0.000 1.293 110 K HN 1.942 nan 8.250 nan 0.000 0.475 111 G N -1.702 107.119 108.800 0.035 0.000 2.205 111 G HA2 -0.311 3.649 3.960 0.000 0.000 0.261 111 G HA3 -0.311 3.649 3.960 0.000 0.000 0.261 111 G C 0.036 174.960 174.900 0.039 0.000 0.980 111 G CA 0.313 45.434 45.100 0.036 0.000 0.632 111 G HN 0.307 nan 8.290 nan 0.000 0.533 112 L N 2.115 123.363 121.223 0.042 0.000 2.264 112 L HA 0.409 4.749 4.340 0.000 0.000 0.289 112 L C -1.852 175.038 176.870 0.035 0.000 1.044 112 L CA -2.067 52.800 54.840 0.045 0.000 0.807 112 L CB 1.702 43.792 42.059 0.053 0.000 1.192 112 L HN -0.077 nan 8.230 nan 0.000 0.425 113 P HA 0.182 nan 4.420 nan 0.000 0.232 113 P C -0.111 177.202 177.300 0.020 0.000 1.814 113 P CA -0.257 62.858 63.100 0.025 0.000 1.085 113 P CB -0.153 31.562 31.700 0.025 0.000 1.901 114 I N 1.716 122.295 120.570 0.016 0.000 2.742 114 I HA 0.097 4.267 4.170 0.000 0.000 0.287 114 I C 1.581 177.702 176.117 0.005 0.000 1.186 114 I CA 1.119 62.422 61.300 0.006 0.000 1.417 114 I CB -0.516 37.484 38.000 0.000 0.000 1.377 114 I HN 0.522 nan 8.210 nan 0.000 0.556 115 G N 4.869 113.670 108.800 0.001 0.000 2.184 115 G HA2 -0.257 3.704 3.960 0.000 0.000 0.206 115 G HA3 -0.257 3.704 3.960 0.000 0.000 0.206 115 G C 0.649 175.555 174.900 0.010 0.000 0.995 115 G CA 0.169 45.272 45.100 0.005 0.000 0.651 115 G HN 0.742 nan 8.290 nan 0.000 0.511 116 N N 0.988 119.695 118.700 0.012 0.000 2.398 116 N HA 0.375 5.115 4.740 0.000 0.000 0.188 116 N C 1.680 177.199 175.510 0.015 0.000 1.122 116 N CA 1.292 54.350 53.050 0.015 0.000 0.866 116 N CB 0.039 38.537 38.487 0.019 0.000 0.970 116 N HN 1.658 nan 8.380 nan 0.000 0.462 117 G N -0.403 108.405 108.800 0.013 0.000 2.278 117 G HA2 -0.211 3.750 3.960 0.000 0.000 0.210 117 G HA3 -0.211 3.750 3.960 0.000 0.000 0.210 117 G C -0.540 174.371 174.900 0.019 0.000 1.000 117 G CA -0.257 44.851 45.100 0.014 0.000 0.635 117 G HN 0.430 nan 8.290 nan 0.000 0.495 118 E N 2.744 122.959 120.200 0.026 0.000 2.081 118 E HA 0.411 4.761 4.350 0.000 0.000 0.276 118 E C -2.369 174.247 176.600 0.027 0.000 0.950 118 E CA -1.818 54.607 56.400 0.043 0.000 0.776 118 E CB 1.883 31.620 29.700 0.061 0.000 1.094 118 E HN 0.257 nan 8.360 nan 0.000 0.402 119 P HA -0.033 nan 4.420 nan 0.000 0.269 119 P C -0.243 176.976 177.300 -0.134 0.000 1.209 119 P CA -0.156 62.884 63.100 -0.100 0.000 0.776 119 P CB 0.766 32.373 31.700 -0.154 0.000 0.876 120 V N 0.024 119.797 119.914 -0.234 0.000 2.881 120 V HA 0.675 4.795 4.120 0.000 0.000 0.316 120 V C -0.764 175.060 176.094 -0.451 0.000 1.070 120 V CA -0.920 61.289 62.300 -0.152 0.000 0.976 120 V CB 1.303 33.103 31.823 -0.039 0.000 1.038 120 V HN 0.238 nan 8.190 nan 0.000 0.446 121 F N 1.509 121.485 119.950 0.043 0.000 2.482 121 F HA 0.746 5.273 4.527 0.000 0.000 0.331 121 F C -0.089 175.539 175.800 -0.286 0.000 1.115 121 F CA -0.822 57.103 58.000 -0.125 0.000 0.955 121 F CB 2.299 41.341 39.000 0.069 0.000 1.136 121 F HN 0.355 nan 8.300 nan 0.000 0.452 122 V N 4.740 124.450 119.914 -0.340 0.000 2.376 122 V HA 0.433 4.553 4.120 0.000 0.000 0.287 122 V C -0.668 175.153 176.094 -0.455 0.000 1.015 122 V CA -0.775 61.370 62.300 -0.258 0.000 0.834 122 V CB 0.774 32.514 31.823 -0.139 0.000 1.001 122 V HN 0.500 nan 8.190 nan 0.000 0.428 123 F N 2.075 121.995 119.950 -0.049 0.000 2.541 123 F HA 0.994 5.521 4.527 0.000 0.000 0.331 123 F C 0.804 176.483 175.800 -0.201 0.000 1.057 123 F CA -0.309 57.569 58.000 -0.203 0.000 0.975 123 F CB 2.307 41.049 39.000 -0.430 0.000 1.246 123 F HN 0.708 nan 8.300 nan 0.000 0.484 124 G N 0.627 109.401 108.800 -0.043 0.000 2.350 124 G HA2 0.358 4.318 3.960 0.000 0.000 0.304 124 G HA3 0.358 4.318 3.960 0.000 0.000 0.304 124 G C -3.487 171.369 174.900 -0.074 0.000 1.421 124 G CA -1.068 43.983 45.100 -0.081 0.000 0.934 124 G HN 0.326 nan 8.290 nan 0.000 0.632 125 P HA 0.294 nan 4.420 nan 0.000 0.276 125 P C 1.186 178.513 177.300 0.046 0.000 1.244 125 P CA -0.243 62.851 63.100 -0.009 0.000 0.801 125 P CB 1.708 33.373 31.700 -0.058 0.000 1.006 126 C N 1.889 121.244 119.300 0.091 0.000 2.442 126 C HA -0.025 4.435 4.460 0.000 0.000 0.279 126 C C 1.219 176.284 174.990 0.126 0.000 1.237 126 C CA 1.283 60.375 59.018 0.123 0.000 1.722 126 C CB -0.987 26.834 27.740 0.134 0.000 2.056 126 C HN 0.597 nan 8.230 nan 0.000 0.469 127 S N -0.321 115.465 115.700 0.144 0.000 2.501 127 S HA 0.544 5.014 4.470 0.000 0.000 0.301 127 S C -0.800 173.873 174.600 0.122 0.000 1.096 127 S CA -0.454 57.852 58.200 0.176 0.000 1.063 127 S CB 1.889 65.262 63.200 0.288 0.000 1.042 127 S HN 0.261 nan 8.310 nan 0.000 0.494 128 V N 3.383 123.364 119.914 0.111 0.000 2.470 128 V HA 0.164 4.284 4.120 0.000 0.000 0.276 128 V C 0.719 176.866 176.094 0.089 0.000 1.040 128 V CA 0.428 62.761 62.300 0.054 0.000 1.008 128 V CB 0.651 32.491 31.823 0.028 0.000 0.990 128 V HN 0.977 nan 8.190 nan 0.000 0.477 129 E N 2.548 122.749 120.200 0.001 0.000 2.364 129 E HA 0.181 4.531 4.350 0.000 0.000 0.203 129 E C 0.410 176.992 176.600 -0.030 0.000 0.888 129 E CA 0.492 56.860 56.400 -0.053 0.000 0.989 129 E CB 1.005 30.634 29.700 -0.118 0.000 0.985 129 E HN 0.785 nan 8.360 nan 0.000 0.499 130 S N -1.455 114.229 115.700 -0.028 0.000 2.587 130 S HA 0.115 4.585 4.470 0.000 0.000 0.269 130 S C -0.042 174.574 174.600 0.026 0.000 1.154 130 S CA -0.837 57.369 58.200 0.010 0.000 0.824 130 S CB 0.601 63.799 63.200 -0.002 0.000 1.118 130 S HN 0.168 nan 8.310 nan 0.000 0.462 131 Y N 1.623 121.906 120.300 -0.028 0.000 2.145 131 Y HA -0.051 4.499 4.550 0.000 0.000 0.286 131 Y C 1.949 177.834 175.900 -0.025 0.000 1.145 131 Y CA 2.572 60.663 58.100 -0.016 0.000 1.148 131 Y CB -0.530 37.932 38.460 0.004 0.000 0.981 131 Y HN 0.835 nan 8.280 nan 0.000 0.507 132 E N 0.349 120.448 120.200 -0.168 0.000 2.118 132 E HA -0.254 4.096 4.350 0.000 0.000 0.195 132 E C 2.274 178.711 176.600 -0.271 0.000 0.992 132 E CA 1.565 57.812 56.400 -0.254 0.000 0.804 132 E CB -0.424 29.237 29.700 -0.064 0.000 0.741 132 E HN 0.644 nan 8.360 nan 0.000 0.458 133 Q N 0.649 120.318 119.800 -0.219 0.000 2.020 133 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 133 Q C 2.159 177.977 176.000 -0.303 0.000 0.982 133 Q CA 1.825 57.470 55.803 -0.263 0.000 0.838 133 Q CB -0.031 28.548 28.738 -0.264 0.000 0.899 133 Q HN 0.257 nan 8.270 nan 0.000 0.423 134 V N 1.509 121.260 119.914 -0.271 0.000 2.343 134 V HA -0.241 3.879 4.120 0.000 0.000 0.247 134 V C 2.552 178.440 176.094 -0.344 0.000 1.051 134 V CA 1.749 63.896 62.300 -0.255 0.000 1.036 134 V CB -1.214 30.515 31.823 -0.156 0.000 0.654 134 V HN 0.497 nan 8.190 nan 0.000 0.451 135 A N 0.097 122.638 122.820 -0.466 0.000 1.933 135 A HA -0.099 4.222 4.320 0.000 0.000 0.218 135 A C 2.428 179.726 177.584 -0.476 0.000 1.175 135 A CA 1.991 53.692 52.037 -0.560 0.000 0.628 135 A CB -0.702 17.908 19.000 -0.651 0.000 0.814 135 A HN 0.570 nan 8.150 nan 0.000 0.444 136 A N -0.535 122.087 122.820 -0.331 0.000 1.902 136 A HA 0.003 4.323 4.320 0.000 0.000 0.217 136 A C 2.212 179.661 177.584 -0.225 0.000 1.181 136 A CA 1.825 53.724 52.037 -0.230 0.000 0.623 136 A CB -0.825 18.069 19.000 -0.177 0.000 0.818 136 A HN 0.397 nan 8.150 nan 0.000 0.443 137 V N -0.212 119.550 119.914 -0.253 0.000 2.379 137 V HA -0.187 3.933 4.120 0.000 0.000 0.245 137 V C 3.042 179.003 176.094 -0.222 0.000 1.044 137 V CA 1.698 63.873 62.300 -0.209 0.000 1.036 137 V CB -1.318 30.369 31.823 -0.226 0.000 0.664 137 V HN 0.600 nan 8.190 nan 0.000 0.453 138 A N -0.021 122.584 122.820 -0.360 0.000 1.917 138 A HA -0.329 3.991 4.320 0.000 0.000 0.219 138 A C 2.290 179.608 177.584 -0.444 0.000 1.182 138 A CA 2.296 54.055 52.037 -0.464 0.000 0.633 138 A CB -0.587 17.923 19.000 -0.817 0.000 0.819 138 A HN 0.655 nan 8.150 nan 0.000 0.448 139 E N 0.275 120.177 120.200 -0.497 0.000 2.077 139 E HA -0.196 4.154 4.350 0.000 0.000 0.193 139 E C 2.146 178.711 176.600 -0.058 0.000 0.989 139 E CA 1.722 58.025 56.400 -0.161 0.000 0.800 139 E CB -0.152 29.514 29.700 -0.058 0.000 0.746 139 E HN 0.752 nan 8.360 nan 0.000 0.452 140 S N -0.023 115.640 115.700 -0.061 0.000 2.428 140 S HA -0.083 4.387 4.470 0.000 0.000 0.230 140 S C 2.018 176.623 174.600 0.009 0.000 1.014 140 S CA 0.721 58.916 58.200 -0.007 0.000 0.957 140 S CB -0.347 62.908 63.200 0.092 0.000 0.784 140 S HN 0.318 nan 8.310 nan 0.000 0.499 141 I N 1.615 122.214 120.570 0.048 0.000 2.233 141 I HA -0.080 4.090 4.170 0.000 0.000 0.243 141 I C 2.786 178.891 176.117 -0.020 0.000 1.093 141 I CA 1.359 62.689 61.300 0.049 0.000 1.380 141 I CB -0.268 37.766 38.000 0.057 0.000 1.067 141 I HN 0.327 nan 8.210 nan 0.000 0.413 142 K N 1.570 121.974 120.400 0.007 0.000 2.097 142 K HA -0.179 4.141 4.320 0.000 0.000 0.206 142 K C 2.149 178.757 176.600 0.012 0.000 1.049 142 K CA 1.443 57.757 56.287 0.044 0.000 0.933 142 K CB -0.101 32.480 32.500 0.135 0.000 0.717 142 K HN 0.278 nan 8.250 nan 0.000 0.442 143 A N 1.268 124.080 122.820 -0.014 0.000 2.024 143 A HA -0.164 4.156 4.320 0.000 0.000 0.220 143 A C 1.609 179.155 177.584 -0.063 0.000 1.164 143 A CA 1.601 53.618 52.037 -0.032 0.000 0.643 143 A CB -0.254 18.717 19.000 -0.049 0.000 0.806 143 A HN 0.344 nan 8.150 nan 0.000 0.451 144 K N -1.559 118.758 120.400 -0.138 0.000 2.444 144 K HA 0.267 4.587 4.320 0.000 0.000 0.193 144 K C 0.987 177.554 176.600 -0.054 0.000 1.024 144 K CA 0.443 56.625 56.287 -0.175 0.000 1.077 144 K CB 0.045 32.185 32.500 -0.600 0.000 0.833 144 K HN 0.622 nan 8.250 nan 0.000 0.517 145 G N 1.514 110.304 108.800 -0.016 0.000 2.136 145 G HA2 -0.264 3.696 3.960 0.000 0.000 0.242 145 G HA3 -0.264 3.696 3.960 0.000 0.000 0.242 145 G C 0.014 174.942 174.900 0.046 0.000 0.989 145 G CA -0.116 45.006 45.100 0.038 0.000 0.682 145 G HN 0.145 nan 8.290 nan 0.000 0.522 146 L N -0.729 120.494 121.223 0.001 0.000 2.439 146 L HA 0.572 4.913 4.340 0.000 0.000 0.259 146 L C 1.295 178.206 176.870 0.067 0.000 1.129 146 L CA -0.723 54.141 54.840 0.039 0.000 0.803 146 L CB 0.896 42.957 42.059 0.003 0.000 1.161 146 L HN -0.128 nan 8.230 nan 0.000 0.462 147 K N 1.762 122.214 120.400 0.086 0.000 2.477 147 K HA 0.440 4.760 4.320 0.000 0.000 0.208 147 K C -0.484 176.159 176.600 0.073 0.000 1.117 147 K CA 0.148 56.482 56.287 0.078 0.000 1.039 147 K CB 0.710 33.256 32.500 0.076 0.000 0.937 147 K HN 0.407 nan 8.250 nan 0.000 0.570 148 L N 0.679 121.946 121.223 0.074 0.000 2.341 148 L HA 0.611 4.951 4.340 0.000 0.000 0.267 148 L C -0.689 176.212 176.870 0.052 0.000 1.009 148 L CA -1.055 53.818 54.840 0.056 0.000 0.819 148 L CB 2.400 44.483 42.059 0.041 0.000 1.323 148 L HN -0.142 nan 8.230 nan 0.000 0.425 149 I N 1.574 122.165 120.570 0.035 0.000 2.656 149 I HA 0.452 4.622 4.170 0.000 0.000 0.292 149 I C -0.986 175.139 176.117 0.013 0.000 1.144 149 I CA -0.532 60.779 61.300 0.019 0.000 1.038 149 I CB 2.108 40.108 38.000 0.001 0.000 1.244 149 I HN 0.709 nan 8.210 nan 0.000 0.420 150 R N 5.496 125.997 120.500 0.002 0.000 2.668 150 R HA 0.941 5.281 4.340 0.000 0.000 0.279 150 R C -0.738 175.568 176.300 0.010 0.000 0.976 150 R CA -0.785 55.321 56.100 0.010 0.000 0.978 150 R CB 1.752 32.057 30.300 0.007 0.000 1.133 150 R HN 0.720 nan 8.270 nan 0.000 0.484 151 G N 0.067 108.883 108.800 0.027 0.000 2.717 151 G HA2 0.451 4.411 3.960 0.000 0.000 0.300 151 G HA3 0.451 4.411 3.960 0.000 0.000 0.300 151 G C -1.198 173.729 174.900 0.046 0.000 1.424 151 G CA -0.741 44.375 45.100 0.027 0.000 1.033 151 G HN 0.749 nan 8.290 nan 0.000 0.577 152 G N 0.186 109.021 108.800 0.058 0.000 2.350 152 G HA2 0.613 4.574 3.960 0.000 0.000 0.306 152 G HA3 0.613 4.574 3.960 0.000 0.000 0.306 152 G C 0.852 175.770 174.900 0.031 0.000 1.094 152 G CA 0.643 45.781 45.100 0.063 0.000 0.953 152 G HN 1.311 nan 8.290 nan 0.000 0.420 153 A N 3.157 125.974 122.820 -0.005 0.000 2.030 153 A HA 0.490 4.810 4.320 0.000 0.000 0.215 153 A C 0.300 177.617 177.584 -0.445 0.000 1.164 153 A CA 0.377 52.295 52.037 -0.200 0.000 0.697 153 A CB 0.159 19.025 19.000 -0.224 0.000 0.827 153 A HN 0.524 nan 8.150 nan 0.000 0.457 154 F N 0.680 120.586 119.950 -0.073 0.000 2.477 154 F HA 0.464 4.991 4.527 0.000 0.000 0.335 154 F C -0.230 175.510 175.800 -0.101 0.000 1.130 154 F CA -0.850 57.085 58.000 -0.109 0.000 0.948 154 F CB 1.830 40.778 39.000 -0.088 0.000 1.154 154 F HN -0.229 nan 8.300 nan 0.000 0.439 155 K N 4.119 124.514 120.400 -0.007 0.000 2.394 155 K HA 0.429 4.749 4.320 0.000 0.000 0.260 155 K C -2.843 173.735 176.600 -0.037 0.000 0.967 155 K CA -2.348 53.925 56.287 -0.024 0.000 0.855 155 K CB 1.613 34.086 32.500 -0.045 0.000 1.101 155 K HN 0.187 nan 8.250 nan 0.000 0.433 156 P HA 0.254 nan 4.420 nan 0.000 0.276 156 P C -0.510 176.758 177.300 -0.052 0.000 1.243 156 P CA -0.348 62.720 63.100 -0.053 0.000 0.768 156 P CB 0.719 32.379 31.700 -0.067 0.000 0.856 157 R N 2.092 122.559 120.500 -0.055 0.000 2.686 157 R HA 0.342 4.682 4.340 0.000 0.000 0.286 157 R C 1.152 177.421 176.300 -0.052 0.000 0.969 157 R CA -0.590 55.484 56.100 -0.042 0.000 0.898 157 R CB 0.335 30.615 30.300 -0.033 0.000 1.183 157 R HN 0.289 nan 8.270 nan 0.000 0.456 158 T N 0.377 114.908 114.554 -0.037 0.000 2.699 158 T HA -0.144 4.206 4.350 0.000 0.000 0.268 158 T C 0.996 175.666 174.700 -0.049 0.000 1.036 158 T CA 1.696 63.773 62.100 -0.038 0.000 1.147 158 T CB 0.030 68.886 68.868 -0.020 0.000 0.862 158 T HN 0.482 nan 8.240 nan 0.000 0.446 159 S N 1.008 116.681 115.700 -0.046 0.000 2.475 159 S HA 0.340 4.810 4.470 0.000 0.000 0.298 159 S C -1.930 172.571 174.600 -0.166 0.000 1.119 159 S CA -1.955 56.198 58.200 -0.077 0.000 1.085 159 S CB 1.698 64.906 63.200 0.013 0.000 1.028 159 S HN -0.018 nan 8.310 nan 0.000 0.489 160 P HA -0.011 nan 4.420 nan 0.000 0.230 160 P C 0.112 177.141 177.300 -0.452 0.000 1.158 160 P CA 0.833 63.668 63.100 -0.443 0.000 0.769 160 P CB -0.150 31.188 31.700 -0.603 0.000 0.807 161 Y N -0.583 119.721 120.300 0.007 0.000 2.466 161 Y HA 0.184 4.734 4.550 0.000 0.000 0.272 161 Y C 0.910 176.830 175.900 0.033 0.000 1.169 161 Y CA -0.671 57.438 58.100 0.017 0.000 1.285 161 Y CB -0.569 37.900 38.460 0.014 0.000 1.078 161 Y HN -0.079 nan 8.280 nan 0.000 0.523 162 D N -0.249 120.215 120.400 0.106 0.000 2.294 162 D HA 0.055 4.696 4.640 0.000 0.000 0.250 162 D C -0.450 175.925 176.300 0.125 0.000 1.058 162 D CA -0.700 53.371 54.000 0.118 0.000 0.950 162 D CB 0.767 41.619 40.800 0.086 0.000 1.158 162 D HN -0.068 nan 8.370 nan 0.000 0.453 163 F N 1.720 121.678 119.950 0.013 0.000 2.593 163 F HA -0.094 4.433 4.527 0.000 0.000 0.393 163 F C 1.386 177.180 175.800 -0.009 0.000 1.037 163 F CA 0.483 58.483 58.000 0.001 0.000 1.195 163 F CB 0.543 39.542 39.000 -0.001 0.000 1.034 163 F HN 0.118 nan 8.300 nan 0.000 0.552 164 Q N 4.874 124.322 119.800 -0.587 0.000 2.392 164 Q HA 0.269 4.609 4.340 0.000 0.000 0.203 164 Q C 0.910 176.500 176.000 -0.683 0.000 0.917 164 Q CA 0.608 56.127 55.803 -0.474 0.000 0.939 164 Q CB 0.170 28.742 28.738 -0.277 0.000 1.063 164 Q HN 0.987 nan 8.270 nan 0.000 0.516 165 G N 0.295 108.203 108.800 -1.487 0.000 2.629 165 G HA2 -0.183 3.777 3.960 0.000 0.000 0.686 165 G HA3 -0.183 3.777 3.960 0.000 0.000 0.686 165 G C 0.007 174.475 174.900 -0.720 0.000 1.232 165 G CA -0.665 43.819 45.100 -1.026 0.000 0.803 165 G HN 0.160 nan 8.290 nan 0.000 0.638 166 L N 1.811 122.836 121.223 -0.329 0.000 2.478 166 L HA 0.314 4.654 4.340 0.000 0.000 0.223 166 L C 2.327 178.979 176.870 -0.364 0.000 1.140 166 L CA 1.364 56.089 54.840 -0.192 0.000 0.842 166 L CB -1.001 41.039 42.059 -0.033 0.000 0.953 166 L HN 2.037 nan 8.230 nan 0.000 0.452 167 G N 0.754 109.128 108.800 -0.709 0.000 2.527 167 G HA2 -0.417 3.543 3.960 0.000 0.000 0.268 167 G HA3 -0.417 3.543 3.960 0.000 0.000 0.268 167 G C 0.463 174.956 174.900 -0.679 0.000 1.175 167 G CA 0.254 44.691 45.100 -1.105 0.000 0.962 167 G HN 0.131 nan 8.290 nan 0.000 0.560 168 L N 1.185 122.232 121.223 -0.292 0.000 2.081 168 L HA 0.019 4.359 4.340 0.000 0.000 0.212 168 L C 2.607 179.329 176.870 -0.248 0.000 1.080 168 L CA 3.237 57.972 54.840 -0.176 0.000 0.754 168 L CB -0.700 41.319 42.059 -0.067 0.000 0.893 168 L HN 0.815 nan 8.230 nan 0.000 0.433 169 E N -0.971 119.113 120.200 -0.193 0.000 2.118 169 E HA -0.202 4.148 4.350 0.000 0.000 0.195 169 E C 2.076 178.589 176.600 -0.145 0.000 0.992 169 E CA 1.096 57.410 56.400 -0.144 0.000 0.804 169 E CB -0.421 29.225 29.700 -0.090 0.000 0.741 169 E HN 0.636 nan 8.360 nan 0.000 0.458 170 G N 1.185 109.877 108.800 -0.181 0.000 2.418 170 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 170 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 170 G C 1.593 176.419 174.900 -0.123 0.000 1.158 170 G CA 0.582 45.600 45.100 -0.135 0.000 0.771 170 G HN 0.202 nan 8.290 nan 0.000 0.545 171 L N -0.158 120.947 121.223 -0.196 0.000 2.083 171 L HA -0.043 4.297 4.340 0.000 0.000 0.209 171 L C 2.942 179.667 176.870 -0.241 0.000 1.083 171 L CA 1.196 55.918 54.840 -0.196 0.000 0.752 171 L CB -0.288 41.584 42.059 -0.312 0.000 0.899 171 L HN 0.186 nan 8.230 nan 0.000 0.433 172 K N 0.201 120.401 120.400 -0.334 0.000 2.097 172 K HA -0.121 4.199 4.320 0.000 0.000 0.205 172 K C 2.057 178.660 176.600 0.004 0.000 1.050 172 K CA 1.190 57.380 56.287 -0.163 0.000 0.938 172 K CB -0.126 32.284 32.500 -0.149 0.000 0.718 172 K HN 0.236 nan 8.250 nan 0.000 0.442 173 I N 1.076 121.647 120.570 0.002 0.000 2.179 173 I HA -0.293 3.877 4.170 0.000 0.000 0.242 173 I C 2.129 178.321 176.117 0.125 0.000 1.088 173 I CA 1.205 62.559 61.300 0.089 0.000 1.357 173 I CB -0.197 37.857 38.000 0.089 0.000 1.051 173 I HN 0.108 nan 8.210 nan 0.000 0.409 174 L N 0.401 121.671 121.223 0.079 0.000 2.046 174 L HA -0.232 4.109 4.340 0.000 0.000 0.208 174 L C 2.562 179.513 176.870 0.134 0.000 1.077 174 L CA 1.227 56.124 54.840 0.094 0.000 0.747 174 L CB -0.491 41.611 42.059 0.073 0.000 0.896 174 L HN 0.157 nan 8.230 nan 0.000 0.432 175 K N 0.560 121.058 120.400 0.164 0.000 2.097 175 K HA -0.181 4.139 4.320 0.000 0.000 0.205 175 K C 2.186 178.882 176.600 0.160 0.000 1.050 175 K CA 1.282 57.684 56.287 0.192 0.000 0.938 175 K CB -0.185 32.500 32.500 0.309 0.000 0.718 175 K HN 0.047 nan 8.250 nan 0.000 0.442 176 R N -0.109 120.484 120.500 0.155 0.000 2.083 176 R HA -0.114 4.227 4.340 0.000 0.000 0.237 176 R C 1.885 178.321 176.300 0.227 0.000 1.137 176 R CA 1.849 58.038 56.100 0.148 0.000 0.951 176 R CB -0.404 29.958 30.300 0.103 0.000 0.851 176 R HN 0.090 nan 8.270 nan 0.000 0.434 177 V N 0.354 120.437 119.914 0.282 0.000 2.343 177 V HA -0.236 3.884 4.120 0.000 0.000 0.247 177 V C 2.423 178.690 176.094 0.288 0.000 1.051 177 V CA 2.065 64.567 62.300 0.337 0.000 1.036 177 V CB -0.506 31.430 31.823 0.189 0.000 0.654 177 V HN 0.487 nan 8.190 nan 0.000 0.451 178 S N -0.199 115.614 115.700 0.188 0.000 2.370 178 S HA -0.248 4.223 4.470 0.000 0.000 0.226 178 S C 1.753 176.432 174.600 0.132 0.000 1.033 178 S CA 1.979 60.269 58.200 0.150 0.000 1.011 178 S CB -0.435 62.835 63.200 0.117 0.000 0.852 178 S HN 0.662 nan 8.310 nan 0.000 0.457 179 D N 0.910 121.380 120.400 0.117 0.000 2.117 179 D HA -0.049 4.591 4.640 0.000 0.000 0.198 179 D C 2.081 178.411 176.300 0.050 0.000 0.982 179 D CA 1.149 55.194 54.000 0.074 0.000 0.828 179 D CB -0.382 40.454 40.800 0.060 0.000 0.967 179 D HN 0.634 nan 8.370 nan 0.000 0.464 180 E N -0.718 119.522 120.200 0.068 0.000 2.072 180 E HA -0.107 4.243 4.350 0.000 0.000 0.190 180 E C 1.290 177.748 176.600 -0.237 0.000 0.982 180 E CA 0.677 57.029 56.400 -0.080 0.000 0.803 180 E CB 0.010 29.667 29.700 -0.071 0.000 0.755 180 E HN 0.389 nan 8.360 nan 0.000 0.453 181 Y N -0.745 119.586 120.300 0.051 0.000 2.458 181 Y HA 0.259 4.809 4.550 0.000 0.000 0.256 181 Y C 1.297 177.217 175.900 0.033 0.000 1.159 181 Y CA 0.231 58.352 58.100 0.036 0.000 1.261 181 Y CB 1.307 39.783 38.460 0.026 0.000 1.119 181 Y HN 0.074 nan 8.280 nan 0.000 0.524 182 G N 1.251 110.134 108.800 0.139 0.000 2.221 182 G HA2 -0.280 3.680 3.960 0.000 0.000 0.265 182 G HA3 -0.280 3.680 3.960 0.000 0.000 0.265 182 G C -0.282 174.680 174.900 0.103 0.000 1.041 182 G CA 0.103 45.261 45.100 0.097 0.000 0.807 182 G HN 0.269 nan 8.290 nan 0.000 0.502 183 L N -0.034 121.261 121.223 0.120 0.000 2.331 183 L HA 0.724 5.064 4.340 0.000 0.000 0.275 183 L C 1.152 178.070 176.870 0.080 0.000 1.022 183 L CA -0.686 54.211 54.840 0.094 0.000 0.812 183 L CB 1.748 43.860 42.059 0.089 0.000 1.257 183 L HN 0.177 nan 8.230 nan 0.000 0.435 184 G N 1.456 110.295 108.800 0.066 0.000 2.390 184 G HA2 0.456 4.416 3.960 0.000 0.000 0.270 184 G HA3 0.456 4.416 3.960 0.000 0.000 0.270 184 G C -0.523 174.411 174.900 0.056 0.000 1.211 184 G CA -0.274 44.861 45.100 0.058 0.000 0.842 184 G HN 0.287 nan 8.290 nan 0.000 0.519 185 V N 3.733 123.684 119.914 0.061 0.000 2.427 185 V HA 0.365 4.486 4.120 0.000 0.000 0.286 185 V C 0.211 176.339 176.094 0.056 0.000 1.034 185 V CA -0.438 61.899 62.300 0.062 0.000 0.893 185 V CB 1.304 33.176 31.823 0.081 0.000 0.982 185 V HN 0.555 nan 8.190 nan 0.000 0.452 186 I N 3.967 124.565 120.570 0.046 0.000 2.378 186 I HA 0.579 4.749 4.170 0.000 0.000 0.291 186 I C -0.015 176.132 176.117 0.050 0.000 0.992 186 I CA 0.073 61.398 61.300 0.043 0.000 1.154 186 I CB 1.776 39.792 38.000 0.028 0.000 1.315 186 I HN 0.620 nan 8.210 nan 0.000 0.448 187 S N 4.614 120.350 115.700 0.061 0.000 2.541 187 S HA 0.254 4.724 4.470 0.000 0.000 0.271 187 S C -0.983 173.662 174.600 0.076 0.000 1.133 187 S CA -0.679 57.566 58.200 0.075 0.000 0.876 187 S CB 1.841 65.100 63.200 0.098 0.000 1.105 187 S HN 0.687 nan 8.310 nan 0.000 0.470 188 E N 3.328 123.576 120.200 0.080 0.000 2.316 188 E HA 0.330 4.680 4.350 0.000 0.000 0.275 188 E C -0.787 175.844 176.600 0.052 0.000 1.029 188 E CA -0.306 56.125 56.400 0.052 0.000 0.871 188 E CB 0.445 30.165 29.700 0.033 0.000 1.022 188 E HN 0.422 nan 8.360 nan 0.000 0.418 189 I N 5.825 126.367 120.570 -0.048 0.000 2.433 189 I HA 0.059 4.229 4.170 0.000 0.000 0.292 189 I C 0.852 176.838 176.117 -0.218 0.000 1.001 189 I CA -0.474 60.712 61.300 -0.190 0.000 1.119 189 I CB 1.492 39.408 38.000 -0.139 0.000 1.289 189 I HN 0.579 nan 8.210 nan 0.000 0.438 190 V N 1.808 121.508 119.914 -0.355 0.000 3.528 190 V HA 0.342 4.462 4.120 0.000 0.000 0.294 190 V C 0.488 176.450 176.094 -0.220 0.000 1.404 190 V CA 0.211 62.364 62.300 -0.245 0.000 1.065 190 V CB 0.534 32.236 31.823 -0.202 0.000 0.904 190 V HN 0.782 nan 8.190 nan 0.000 0.435 191 T N 0.199 114.606 114.554 -0.245 0.000 2.923 191 T HA 0.532 4.883 4.350 0.000 0.000 0.311 191 T C -2.497 172.120 174.700 -0.137 0.000 1.183 191 T CA -0.744 61.254 62.100 -0.170 0.000 1.020 191 T CB 2.166 70.939 68.868 -0.158 0.000 1.165 191 T HN -0.026 nan 8.240 nan 0.000 0.482 192 P HA -0.060 nan 4.420 nan 0.000 0.216 192 P C 1.258 178.525 177.300 -0.055 0.000 1.153 192 P CA 1.424 64.487 63.100 -0.062 0.000 0.858 192 P CB 0.048 31.724 31.700 -0.040 0.000 0.789 193 A N -0.274 122.512 122.820 -0.057 0.000 1.972 193 A HA -0.203 4.117 4.320 0.000 0.000 0.219 193 A C 1.813 179.370 177.584 -0.045 0.000 1.169 193 A CA 1.936 53.949 52.037 -0.041 0.000 0.635 193 A CB -1.260 17.720 19.000 -0.034 0.000 0.810 193 A HN 0.108 nan 8.150 nan 0.000 0.446 194 D N -0.265 120.080 120.400 -0.092 0.000 2.347 194 D HA -0.010 4.630 4.640 0.000 0.000 0.215 194 D C 1.712 177.975 176.300 -0.060 0.000 0.976 194 D CA 0.196 54.133 54.000 -0.103 0.000 0.884 194 D CB -0.081 40.550 40.800 -0.282 0.000 0.915 194 D HN 0.340 nan 8.370 nan 0.000 0.526 195 I N 0.744 121.282 120.570 -0.053 0.000 2.179 195 I HA -0.225 3.945 4.170 0.000 0.000 0.242 195 I C 2.358 178.479 176.117 0.006 0.000 1.088 195 I CA 1.176 62.462 61.300 -0.024 0.000 1.357 195 I CB -0.689 37.297 38.000 -0.023 0.000 1.051 195 I HN -0.003 nan 8.210 nan 0.000 0.409 196 E N 0.963 121.167 120.200 0.007 0.000 2.110 196 E HA -0.144 4.206 4.350 0.000 0.000 0.193 196 E C 2.210 178.832 176.600 0.037 0.000 0.988 196 E CA 1.044 57.454 56.400 0.016 0.000 0.804 196 E CB -0.103 29.604 29.700 0.011 0.000 0.745 196 E HN 0.237 nan 8.360 nan 0.000 0.458 197 V N 0.722 120.673 119.914 0.061 0.000 2.343 197 V HA -0.265 3.855 4.120 0.000 0.000 0.247 197 V C 2.326 178.547 176.094 0.212 0.000 1.051 197 V CA 1.807 64.186 62.300 0.132 0.000 1.036 197 V CB -0.921 30.989 31.823 0.146 0.000 0.654 197 V HN 0.444 nan 8.190 nan 0.000 0.451 198 A N -0.270 122.652 122.820 0.171 0.000 2.019 198 A HA -0.106 4.214 4.320 0.000 0.000 0.219 198 A C 2.167 179.839 177.584 0.147 0.000 1.164 198 A CA 1.350 53.521 52.037 0.223 0.000 0.644 198 A CB -0.532 18.543 19.000 0.125 0.000 0.805 198 A HN 0.538 nan 8.150 nan 0.000 0.449 199 L N -0.391 120.864 121.223 0.054 0.000 2.129 199 L HA -0.211 4.129 4.340 0.000 0.000 0.212 199 L C 1.389 178.214 176.870 -0.075 0.000 1.087 199 L CA 1.359 56.198 54.840 -0.002 0.000 0.757 199 L CB -0.575 41.476 42.059 -0.013 0.000 0.896 199 L HN 0.298 nan 8.230 nan 0.000 0.434 200 D N -1.532 118.740 120.400 -0.212 0.000 2.355 200 D HA -0.080 4.560 4.640 0.000 0.000 0.218 200 D C 1.352 177.302 176.300 -0.584 0.000 1.004 200 D CA 0.977 54.704 54.000 -0.455 0.000 0.880 200 D CB 0.298 40.666 40.800 -0.720 0.000 0.911 200 D HN 0.409 nan 8.370 nan 0.000 0.528 201 Y N -0.615 119.709 120.300 0.040 0.000 2.512 201 Y HA 0.115 4.665 4.550 0.000 0.000 0.268 201 Y C 0.922 176.851 175.900 0.048 0.000 1.102 201 Y CA -0.416 57.713 58.100 0.047 0.000 1.261 201 Y CB 0.479 38.974 38.460 0.058 0.000 1.250 201 Y HN -0.230 nan 8.280 nan 0.000 0.506 202 V N -2.476 117.541 119.914 0.171 0.000 3.019 202 V HA 0.495 4.615 4.120 0.000 0.000 0.317 202 V C 0.084 176.222 176.094 0.072 0.000 1.094 202 V CA -0.662 61.710 62.300 0.121 0.000 1.000 202 V CB 2.329 34.222 31.823 0.118 0.000 1.060 202 V HN 0.076 nan 8.190 nan 0.000 0.443 203 D N 0.856 121.294 120.400 0.063 0.000 2.355 203 D HA 0.211 4.852 4.640 0.000 0.000 0.206 203 D C 0.061 176.385 176.300 0.040 0.000 1.010 203 D CA 1.038 55.066 54.000 0.045 0.000 0.875 203 D CB 1.490 42.317 40.800 0.045 0.000 0.966 203 D HN 0.432 nan 8.370 nan 0.000 0.512 204 V N 1.909 121.849 119.914 0.044 0.000 2.668 204 V HA 0.317 4.437 4.120 0.000 0.000 0.304 204 V C -0.272 175.846 176.094 0.041 0.000 1.071 204 V CA -0.748 61.574 62.300 0.037 0.000 0.894 204 V CB 2.761 34.602 31.823 0.031 0.000 1.008 204 V HN -0.090 nan 8.190 nan 0.000 0.425 205 I N 3.839 124.430 120.570 0.034 0.000 2.342 205 I HA 0.366 4.536 4.170 0.000 0.000 0.291 205 I C 0.262 176.393 176.117 0.022 0.000 1.010 205 I CA -0.009 61.309 61.300 0.031 0.000 1.308 205 I CB 1.317 39.330 38.000 0.021 0.000 1.400 205 I HN 0.705 nan 8.210 nan 0.000 0.488 206 Q N 6.695 126.508 119.800 0.020 0.000 2.241 206 Q HA 0.433 4.774 4.340 0.000 0.000 0.254 206 Q C -1.252 174.743 176.000 -0.008 0.000 0.917 206 Q CA -0.718 55.092 55.803 0.011 0.000 0.919 206 Q CB 1.427 30.173 28.738 0.014 0.000 1.237 206 Q HN 0.474 nan 8.270 nan 0.000 0.434 207 I N 3.763 124.326 120.570 -0.012 0.000 2.355 207 I HA 0.347 4.517 4.170 0.000 0.000 0.288 207 I C 0.717 176.806 176.117 -0.047 0.000 0.999 207 I CA -0.230 61.049 61.300 -0.035 0.000 1.163 207 I CB 0.649 38.633 38.000 -0.027 0.000 1.316 207 I HN 0.772 nan 8.210 nan 0.000 0.454 208 G N 3.827 112.583 108.800 -0.072 0.000 2.606 208 G HA2 0.370 4.330 3.960 0.000 0.000 0.252 208 G HA3 0.370 4.330 3.960 0.000 0.000 0.252 208 G C 0.981 175.812 174.900 -0.115 0.000 1.206 208 G CA 0.175 45.218 45.100 -0.094 0.000 0.861 208 G HN 0.749 nan 8.290 nan 0.000 0.561 209 A N 0.882 123.621 122.820 -0.135 0.000 1.892 209 A HA -0.146 4.174 4.320 0.000 0.000 0.218 209 A C 2.396 179.892 177.584 -0.147 0.000 1.188 209 A CA 1.716 53.661 52.037 -0.153 0.000 0.631 209 A CB -0.363 18.544 19.000 -0.156 0.000 0.822 209 A HN 0.687 nan 8.150 nan 0.000 0.447 210 R N -0.657 119.763 120.500 -0.133 0.000 2.241 210 R HA -0.024 4.317 4.340 0.000 0.000 0.224 210 R C 0.549 176.762 176.300 -0.145 0.000 1.101 210 R CA 1.056 57.079 56.100 -0.127 0.000 0.995 210 R CB -0.151 30.083 30.300 -0.110 0.000 0.870 210 R HN 0.411 nan 8.270 nan 0.000 0.463 211 N N 0.004 118.613 118.700 -0.151 0.000 2.214 211 N HA 0.064 4.804 4.740 0.000 0.000 0.214 211 N C 0.993 176.379 175.510 -0.208 0.000 1.132 211 N CA 0.049 52.993 53.050 -0.177 0.000 0.856 211 N CB 0.450 38.848 38.487 -0.149 0.000 1.020 211 N HN 0.193 nan 8.380 nan 0.000 0.509 212 M N -0.102 119.383 119.600 -0.192 0.000 2.279 212 M HA -0.095 4.385 4.480 0.000 0.000 0.264 212 M C 0.414 176.537 176.300 -0.294 0.000 1.062 212 M CA 1.590 56.787 55.300 -0.172 0.000 1.099 212 M CB 0.237 32.753 32.600 -0.139 0.000 1.394 212 M HN 0.050 nan 8.290 nan 0.000 0.426 213 Q N -0.148 119.379 119.800 -0.456 0.000 2.186 213 Q HA 0.117 4.457 4.340 0.000 0.000 0.241 213 Q C -0.436 174.853 176.000 -1.184 0.000 0.849 213 Q CA -0.295 54.917 55.803 -0.985 0.000 1.053 213 Q CB 0.156 28.491 28.738 -0.671 0.000 1.146 213 Q HN 0.236 nan 8.270 nan 0.000 0.475 214 N N 0.536 118.828 118.700 -0.680 0.000 2.807 214 N HA 0.033 4.774 4.740 0.000 0.000 0.259 214 N C 0.065 175.315 175.510 -0.433 0.000 1.149 214 N CA -0.018 52.764 53.050 -0.447 0.000 1.042 214 N CB 0.019 38.350 38.487 -0.259 0.000 1.367 214 N HN 0.079 nan 8.380 nan 0.000 0.516 215 F N 0.996 120.799 119.950 -0.246 0.000 2.216 215 F HA -0.071 4.456 4.527 0.000 0.000 0.300 215 F C 2.068 177.743 175.800 -0.210 0.000 1.085 215 F CA 0.811 58.574 58.000 -0.395 0.000 1.326 215 F CB 0.040 38.720 39.000 -0.532 0.000 1.027 215 F HN 0.368 nan 8.300 nan 0.000 0.497 216 E N 0.025 120.242 120.200 0.028 0.000 2.150 216 E HA -0.145 4.205 4.350 0.000 0.000 0.193 216 E C 2.309 178.905 176.600 -0.006 0.000 0.985 216 E CA 0.597 57.013 56.400 0.027 0.000 0.814 216 E CB -0.784 28.926 29.700 0.016 0.000 0.752 216 E HN 0.343 nan 8.360 nan 0.000 0.466 217 L N 0.768 121.960 121.223 -0.052 0.000 2.056 217 L HA -0.090 4.250 4.340 0.000 0.000 0.207 217 L C 2.178 179.029 176.870 -0.032 0.000 1.078 217 L CA 1.325 56.129 54.840 -0.060 0.000 0.749 217 L CB -0.533 41.466 42.059 -0.099 0.000 0.901 217 L HN 0.039 nan 8.230 nan 0.000 0.433 218 L N -0.641 120.562 121.223 -0.034 0.000 2.012 218 L HA -0.254 4.086 4.340 0.000 0.000 0.210 218 L C 2.585 179.505 176.870 0.084 0.000 1.073 218 L CA 1.666 56.520 54.840 0.025 0.000 0.748 218 L CB -0.711 41.369 42.059 0.035 0.000 0.891 218 L HN 0.248 nan 8.230 nan 0.000 0.431 219 K N 0.165 120.630 120.400 0.108 0.000 2.057 219 K HA -0.138 4.182 4.320 0.000 0.000 0.207 219 K C 2.271 178.911 176.600 0.067 0.000 1.049 219 K CA 1.343 57.704 56.287 0.123 0.000 0.931 219 K CB -0.305 32.278 32.500 0.139 0.000 0.714 219 K HN 0.288 nan 8.250 nan 0.000 0.440 220 A N 1.574 124.417 122.820 0.039 0.000 1.902 220 A HA -0.136 4.184 4.320 0.000 0.000 0.217 220 A C 2.375 179.970 177.584 0.018 0.000 1.181 220 A CA 1.892 53.941 52.037 0.019 0.000 0.623 220 A CB -0.699 18.299 19.000 -0.002 0.000 0.818 220 A HN 0.340 nan 8.150 nan 0.000 0.443 221 A N -0.684 122.147 122.820 0.019 0.000 1.969 221 A HA 0.179 4.499 4.320 0.000 0.000 0.218 221 A C 2.271 179.874 177.584 0.032 0.000 1.169 221 A CA 1.663 53.712 52.037 0.020 0.000 0.635 221 A CB -1.101 17.910 19.000 0.017 0.000 0.810 221 A HN 0.741 nan 8.150 nan 0.000 0.445 222 G N -0.892 107.936 108.800 0.047 0.000 2.534 222 G HA2 -0.082 3.879 3.960 0.000 0.000 0.217 222 G HA3 -0.082 3.879 3.960 0.000 0.000 0.217 222 G C 1.524 176.446 174.900 0.037 0.000 1.128 222 G CA 0.368 45.498 45.100 0.050 0.000 0.784 222 G HN 0.559 nan 8.290 nan 0.000 0.542 223 R N -0.230 120.288 120.500 0.031 0.000 2.317 223 R HA 0.219 4.559 4.340 0.000 0.000 0.208 223 R C 0.362 176.672 176.300 0.017 0.000 0.914 223 R CA 0.020 56.134 56.100 0.023 0.000 1.060 223 R CB 0.448 30.761 30.300 0.022 0.000 1.015 223 R HN 0.374 nan 8.270 nan 0.000 0.498 224 V N -2.398 117.526 119.914 0.017 0.000 3.019 224 V HA 0.396 4.516 4.120 0.000 0.000 0.317 224 V C -0.540 175.562 176.094 0.013 0.000 1.094 224 V CA -1.158 61.149 62.300 0.013 0.000 1.000 224 V CB 2.203 34.033 31.823 0.011 0.000 1.060 224 V HN -0.182 nan 8.190 nan 0.000 0.443 225 D N 1.893 122.299 120.400 0.010 0.000 2.524 225 D HA 0.523 5.163 4.640 0.000 0.000 0.222 225 D C -0.476 175.830 176.300 0.011 0.000 1.142 225 D CA 0.072 54.078 54.000 0.010 0.000 0.973 225 D CB 0.124 40.928 40.800 0.007 0.000 1.025 225 D HN 0.759 nan 8.370 nan 0.000 0.519 226 K N 2.441 122.850 120.400 0.015 0.000 2.569 226 K HA 0.451 4.771 4.320 0.000 0.000 0.259 226 K C -3.024 173.588 176.600 0.020 0.000 0.932 226 K CA -1.548 54.750 56.287 0.017 0.000 0.833 226 K CB 1.599 34.110 32.500 0.018 0.000 1.340 226 K HN -0.036 nan 8.250 nan 0.000 0.429 227 P HA 0.166 nan 4.420 nan 0.000 0.268 227 P C -0.646 176.668 177.300 0.024 0.000 1.205 227 P CA -0.207 62.907 63.100 0.022 0.000 0.771 227 P CB 0.366 32.080 31.700 0.022 0.000 0.858 228 I N 3.280 123.864 120.570 0.024 0.000 2.465 228 I HA 0.296 4.466 4.170 0.000 0.000 0.291 228 I C -0.271 175.862 176.117 0.027 0.000 1.014 228 I CA -0.888 60.427 61.300 0.025 0.000 1.093 228 I CB 1.461 39.477 38.000 0.027 0.000 1.267 228 I HN 0.213 nan 8.210 nan 0.000 0.431 229 L N 7.459 128.699 121.223 0.029 0.000 2.277 229 L HA 0.476 4.816 4.340 0.000 0.000 0.284 229 L C -0.967 175.934 176.870 0.051 0.000 1.028 229 L CA -0.391 54.471 54.840 0.036 0.000 0.835 229 L CB 1.049 43.125 42.059 0.028 0.000 1.215 229 L HN 0.488 nan 8.230 nan 0.000 0.425 230 L N 5.554 126.829 121.223 0.087 0.000 2.257 230 L HA 0.443 4.783 4.340 0.000 0.000 0.290 230 L C -0.295 176.704 176.870 0.216 0.000 1.044 230 L CA 0.007 54.931 54.840 0.140 0.000 0.810 230 L CB 0.491 42.658 42.059 0.180 0.000 1.193 230 L HN 0.530 nan 8.230 nan 0.000 0.425 231 K N 4.829 125.279 120.400 0.083 0.000 2.249 231 K HA 0.278 4.598 4.320 0.000 0.000 0.280 231 K C -0.099 176.359 176.600 -0.236 0.000 1.033 231 K CA -0.622 55.653 56.287 -0.021 0.000 0.946 231 K CB 1.013 33.472 32.500 -0.070 0.000 1.005 231 K HN 0.566 nan 8.250 nan 0.000 0.469 232 R N 1.328 121.461 120.500 -0.611 0.000 2.570 232 R HA 0.004 4.344 4.340 0.000 0.000 0.277 232 R C 0.236 176.245 176.300 -0.485 0.000 1.039 232 R CA 0.081 55.533 56.100 -1.079 0.000 1.065 232 R CB 0.352 29.979 30.300 -1.122 0.000 0.964 232 R HN 0.824 nan 8.270 nan 0.000 0.428 233 G N 3.039 111.606 108.800 -0.388 0.000 2.664 233 G HA2 0.041 4.001 3.960 0.000 0.000 0.242 233 G HA3 0.041 4.001 3.960 0.000 0.000 0.242 233 G C 1.146 175.935 174.900 -0.184 0.000 1.225 233 G CA -0.639 44.325 45.100 -0.225 0.000 0.849 233 G HN 0.709 nan 8.290 nan 0.000 0.581 234 L N 0.567 121.709 121.223 -0.135 0.000 2.043 234 L HA -0.134 4.206 4.340 0.000 0.000 0.212 234 L C 2.294 179.112 176.870 -0.087 0.000 1.075 234 L CA 1.982 56.760 54.840 -0.102 0.000 0.752 234 L CB -0.385 41.625 42.059 -0.081 0.000 0.891 234 L HN 0.633 nan 8.230 nan 0.000 0.432 235 S N -1.782 113.871 115.700 -0.078 0.000 2.902 235 S HA 0.537 5.007 4.470 0.000 0.000 0.250 235 S C 0.245 174.815 174.600 -0.050 0.000 1.046 235 S CA -0.443 57.724 58.200 -0.054 0.000 1.069 235 S CB 0.343 63.524 63.200 -0.032 0.000 0.967 235 S HN 0.172 nan 8.310 nan 0.000 0.530 236 A N 2.449 125.219 122.820 -0.083 0.000 2.440 236 A HA 0.571 4.891 4.320 0.000 0.000 0.251 236 A C 0.903 178.474 177.584 -0.022 0.000 1.089 236 A CA -0.054 51.947 52.037 -0.060 0.000 0.779 236 A CB -0.111 18.816 19.000 -0.123 0.000 1.022 236 A HN 0.724 nan 8.150 nan 0.000 0.492 237 T N 0.340 114.911 114.554 0.028 0.000 2.828 237 T HA 0.344 4.694 4.350 0.000 0.000 0.290 237 T C 1.379 176.142 174.700 0.105 0.000 1.019 237 T CA -0.690 61.441 62.100 0.053 0.000 1.031 237 T CB 0.355 69.257 68.868 0.056 0.000 1.001 237 T HN 0.339 nan 8.240 nan 0.000 0.531 238 I N 0.753 121.391 120.570 0.113 0.000 2.151 238 I HA -0.172 3.998 4.170 0.000 0.000 0.243 238 I C 2.624 178.830 176.117 0.148 0.000 1.080 238 I CA 1.855 63.252 61.300 0.161 0.000 1.339 238 I CB -1.360 36.703 38.000 0.105 0.000 1.039 238 I HN 0.964 nan 8.210 nan 0.000 0.409 239 E N 1.072 121.331 120.200 0.100 0.000 2.097 239 E HA -0.263 4.087 4.350 0.000 0.000 0.196 239 E C 2.008 178.679 176.600 0.118 0.000 1.000 239 E CA 1.694 58.145 56.400 0.084 0.000 0.804 239 E CB 0.011 29.749 29.700 0.064 0.000 0.740 239 E HN 0.545 nan 8.360 nan 0.000 0.454 240 E N -0.495 119.789 120.200 0.141 0.000 2.106 240 E HA -0.160 4.190 4.350 0.000 0.000 0.192 240 E C 1.863 178.614 176.600 0.251 0.000 0.984 240 E CA 0.761 57.266 56.400 0.176 0.000 0.806 240 E CB -0.202 29.580 29.700 0.136 0.000 0.750 240 E HN 0.278 nan 8.360 nan 0.000 0.458 241 F N 1.467 121.445 119.950 0.047 0.000 2.146 241 F HA -0.115 4.412 4.527 0.000 0.000 0.298 241 F C 1.884 177.709 175.800 0.042 0.000 1.096 241 F CA 1.039 59.060 58.000 0.034 0.000 1.275 241 F CB -0.394 38.614 39.000 0.013 0.000 1.008 241 F HN -0.072 nan 8.300 nan 0.000 0.480 242 I N -0.137 120.486 120.570 0.087 0.000 2.226 242 I HA -0.239 3.931 4.170 0.000 0.000 0.245 242 I C 2.737 178.876 176.117 0.036 0.000 1.100 242 I CA 1.423 62.695 61.300 -0.046 0.000 1.374 242 I CB -1.274 36.701 38.000 -0.042 0.000 1.057 242 I HN 0.223 nan 8.210 nan 0.000 0.413 243 G N 0.490 109.359 108.800 0.115 0.000 2.440 243 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 243 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 243 G C 1.853 176.939 174.900 0.310 0.000 1.154 243 G CA 0.863 46.062 45.100 0.165 0.000 0.767 243 G HN 0.499 nan 8.290 nan 0.000 0.552 244 A N 1.124 124.147 122.820 0.337 0.000 1.902 244 A HA 0.293 4.613 4.320 0.000 0.000 0.217 244 A C 2.812 180.557 177.584 0.268 0.000 1.181 244 A CA 2.191 54.448 52.037 0.366 0.000 0.623 244 A CB -0.749 18.411 19.000 0.267 0.000 0.818 244 A HN 0.784 nan 8.150 nan 0.000 0.443 245 A N -0.381 122.524 122.820 0.140 0.000 1.933 245 A HA -0.134 4.186 4.320 0.000 0.000 0.218 245 A C 1.944 179.567 177.584 0.066 0.000 1.175 245 A CA 2.060 54.125 52.037 0.047 0.000 0.628 245 A CB -0.448 18.492 19.000 -0.101 0.000 0.814 245 A HN 0.537 nan 8.150 nan 0.000 0.444 246 E N -0.959 119.280 120.200 0.066 0.000 2.110 246 E HA -0.184 4.166 4.350 0.000 0.000 0.193 246 E C 1.550 178.168 176.600 0.031 0.000 0.988 246 E CA 1.353 57.763 56.400 0.018 0.000 0.804 246 E CB -0.496 29.183 29.700 -0.035 0.000 0.745 246 E HN 0.701 nan 8.360 nan 0.000 0.458 247 Y N 0.135 120.465 120.300 0.049 0.000 2.165 247 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 247 Y C 2.085 178.015 175.900 0.049 0.000 1.155 247 Y CA 1.681 59.818 58.100 0.061 0.000 1.164 247 Y CB -0.147 38.396 38.460 0.138 0.000 0.978 247 Y HN 0.112 nan 8.280 nan 0.000 0.513 248 I N -0.922 119.774 120.570 0.210 0.000 2.163 248 I HA -0.340 3.830 4.170 0.000 0.000 0.240 248 I C 2.502 178.665 176.117 0.076 0.000 1.081 248 I CA 1.582 62.956 61.300 0.124 0.000 1.353 248 I CB -0.353 37.701 38.000 0.091 0.000 1.054 248 I HN 0.241 nan 8.210 nan 0.000 0.407 249 M N 0.793 120.427 119.600 0.056 0.000 2.229 249 M HA -0.177 4.303 4.480 0.000 0.000 0.264 249 M C 2.451 178.765 176.300 0.024 0.000 1.063 249 M CA 1.912 57.235 55.300 0.038 0.000 1.114 249 M CB -0.096 32.526 32.600 0.037 0.000 1.387 249 M HN 0.333 nan 8.290 nan 0.000 0.420 250 S N -0.520 115.186 115.700 0.009 0.000 2.469 250 S HA -0.131 4.339 4.470 0.000 0.000 0.238 250 S C 1.594 176.195 174.600 0.002 0.000 0.998 250 S CA 0.760 58.951 58.200 -0.015 0.000 0.957 250 S CB -0.399 62.761 63.200 -0.067 0.000 0.764 250 S HN 0.576 nan 8.310 nan 0.000 0.514 251 Q N 0.387 120.202 119.800 0.025 0.000 2.425 251 Q HA 0.277 4.617 4.340 0.000 0.000 0.204 251 Q C 1.583 177.596 176.000 0.022 0.000 0.933 251 Q CA 0.844 56.664 55.803 0.029 0.000 0.939 251 Q CB 0.497 29.263 28.738 0.048 0.000 1.044 251 Q HN 0.804 nan 8.270 nan 0.000 0.513 252 G N 1.016 109.829 108.800 0.021 0.000 2.480 252 G HA2 -0.201 3.759 3.960 0.000 0.000 0.193 252 G HA3 -0.201 3.759 3.960 0.000 0.000 0.193 252 G C 0.127 175.039 174.900 0.021 0.000 1.004 252 G CA -0.276 44.835 45.100 0.017 0.000 0.696 252 G HN 0.256 nan 8.290 nan 0.000 0.478 253 N N 1.603 120.319 118.700 0.028 0.000 2.437 253 N HA 0.511 5.251 4.740 0.000 0.000 0.243 253 N C 1.244 176.775 175.510 0.035 0.000 1.041 253 N CA 0.500 53.567 53.050 0.029 0.000 0.940 253 N CB 0.938 39.443 38.487 0.030 0.000 1.133 253 N HN 0.323 nan 8.380 nan 0.000 0.506 254 G N 2.560 111.382 108.800 0.037 0.000 3.088 254 G HA2 -0.009 3.951 3.960 0.000 0.000 0.217 254 G HA3 -0.009 3.951 3.960 0.000 0.000 0.217 254 G C 0.229 175.161 174.900 0.054 0.000 1.159 254 G CA -0.150 44.984 45.100 0.056 0.000 0.760 254 G HN 0.448 nan 8.290 nan 0.000 0.550 255 K N 1.286 121.708 120.400 0.037 0.000 2.187 255 K HA 0.386 4.706 4.320 0.000 0.000 0.242 255 K C -0.770 175.846 176.600 0.026 0.000 1.179 255 K CA 0.035 56.340 56.287 0.031 0.000 1.097 255 K CB 0.393 32.908 32.500 0.024 0.000 1.634 255 K HN 0.203 nan 8.250 nan 0.000 0.335 256 I N 2.832 123.416 120.570 0.023 0.000 2.465 256 I HA 0.380 4.550 4.170 0.000 0.000 0.291 256 I C -0.288 175.824 176.117 -0.007 0.000 1.014 256 I CA -0.891 60.413 61.300 0.007 0.000 1.093 256 I CB 1.744 39.739 38.000 -0.009 0.000 1.267 256 I HN 0.220 nan 8.210 nan 0.000 0.431 257 I N 6.617 127.186 120.570 -0.001 0.000 2.362 257 I HA 0.378 4.548 4.170 0.000 0.000 0.289 257 I C -0.393 175.726 176.117 0.004 0.000 0.994 257 I CA -0.561 60.736 61.300 -0.005 0.000 1.158 257 I CB 1.395 39.399 38.000 0.006 0.000 1.315 257 I HN 0.301 nan 8.210 nan 0.000 0.451 258 L N 5.517 126.725 121.223 -0.025 0.000 2.375 258 L HA 0.427 4.767 4.340 0.000 0.000 0.271 258 L C -0.324 176.635 176.870 0.147 0.000 1.107 258 L CA -0.414 54.439 54.840 0.022 0.000 0.806 258 L CB 1.522 43.446 42.059 -0.226 0.000 1.146 258 L HN 0.628 nan 8.230 nan 0.000 0.447 259 C N 2.905 122.391 119.300 0.310 0.000 2.381 259 C HA 0.377 4.837 4.460 0.000 0.000 0.328 259 C C -0.047 175.045 174.990 0.170 0.000 1.190 259 C CA -0.668 58.459 59.018 0.181 0.000 1.369 259 C CB 0.901 28.698 27.740 0.095 0.000 2.029 259 C HN 0.845 nan 8.230 nan 0.000 0.448 260 E N 3.737 124.018 120.200 0.135 0.000 2.259 260 E HA 0.474 4.824 4.350 0.000 0.000 0.281 260 E C 0.444 177.057 176.600 0.021 0.000 1.037 260 E CA 0.154 56.594 56.400 0.065 0.000 0.854 260 E CB 0.532 30.284 29.700 0.086 0.000 1.051 260 E HN 0.685 nan 8.360 nan 0.000 0.409 261 R N 3.032 123.518 120.500 -0.022 0.000 2.615 261 R HA 0.480 4.820 4.340 0.000 0.000 0.448 261 R C 0.116 176.410 176.300 -0.009 0.000 1.009 261 R CA -0.242 55.858 56.100 0.001 0.000 1.111 261 R CB -0.073 30.227 30.300 0.000 0.000 1.461 261 R HN 0.682 nan 8.270 nan 0.000 0.587 262 G N 0.989 109.775 108.800 -0.023 0.000 2.705 262 G HA2 -0.055 3.905 3.960 0.000 0.000 0.686 262 G HA3 -0.055 3.905 3.960 0.000 0.000 0.686 262 G C -0.445 174.423 174.900 -0.054 0.000 1.285 262 G CA -0.439 44.644 45.100 -0.028 0.000 0.800 262 G HN 0.615 nan 8.290 nan 0.000 0.611 263 I N -1.944 118.594 120.570 -0.053 0.000 2.846 263 I HA 0.874 5.045 4.170 0.000 0.000 0.307 263 I C 0.229 176.311 176.117 -0.058 0.000 1.053 263 I CA -1.605 59.659 61.300 -0.060 0.000 1.050 263 I CB 2.145 40.114 38.000 -0.052 0.000 1.239 263 I HN 0.799 nan 8.210 nan 0.000 0.439 264 R N 2.749 123.217 120.500 -0.053 0.000 2.298 264 R HA 0.530 4.870 4.340 0.000 0.000 0.310 264 R C -0.411 175.860 176.300 -0.048 0.000 1.068 264 R CA 0.295 56.366 56.100 -0.048 0.000 0.957 264 R CB 0.746 31.024 30.300 -0.037 0.000 1.003 264 R HN 1.000 nan 8.270 nan 0.000 0.454 265 T N 0.730 115.237 114.554 -0.079 0.000 2.716 265 T HA 0.169 4.520 4.350 0.000 0.000 0.286 265 T C 0.684 175.320 174.700 -0.107 0.000 1.052 265 T CA -0.567 61.467 62.100 -0.111 0.000 1.024 265 T CB 0.390 69.095 68.868 -0.272 0.000 1.349 265 T HN 0.620 nan 8.240 nan 0.000 0.525 266 Y N -0.603 119.697 120.300 0.001 0.000 2.571 266 Y HA 0.358 4.908 4.550 0.001 0.000 0.294 266 Y C 0.767 176.669 175.900 0.003 0.000 1.141 266 Y CA 0.015 58.116 58.100 0.002 0.000 1.308 266 Y CB -0.576 37.885 38.460 0.002 0.000 1.002 266 Y HN 0.616 nan 8.280 nan 0.000 0.551 267 E N 2.872 122.712 120.200 -0.600 0.000 2.324 267 E HA 0.035 4.386 4.350 0.000 0.000 0.271 267 E C 0.852 177.387 176.600 -0.109 0.000 1.028 267 E CA -0.099 56.105 56.400 -0.327 0.000 0.890 267 E CB 0.702 30.159 29.700 -0.404 0.000 1.004 267 E HN 0.611 nan 8.360 nan 0.000 0.431 268 K N 3.538 123.926 120.400 -0.021 0.000 2.361 268 K HA 0.211 4.532 4.320 0.000 0.000 0.194 268 K C 1.259 177.854 176.600 -0.007 0.000 1.032 268 K CA 0.500 56.784 56.287 -0.004 0.000 1.048 268 K CB 0.401 32.916 32.500 0.024 0.000 0.842 268 K HN 0.305 nan 8.250 nan 0.000 0.526 269 A N 1.803 124.616 122.820 -0.012 0.000 2.121 269 A HA -0.031 4.289 4.320 0.000 0.000 0.218 269 A C 1.118 178.695 177.584 -0.012 0.000 1.154 269 A CA 1.290 53.323 52.037 -0.006 0.000 0.679 269 A CB -0.464 18.534 19.000 -0.002 0.000 0.795 269 A HN 0.587 nan 8.150 nan 0.000 0.458 270 T N -5.236 109.303 114.554 -0.025 0.000 2.906 270 T HA 0.520 4.870 4.350 0.000 0.000 0.295 270 T C 0.502 175.186 174.700 -0.026 0.000 1.075 270 T CA -0.437 61.649 62.100 -0.024 0.000 1.005 270 T CB 1.891 70.740 68.868 -0.031 0.000 1.136 270 T HN 0.199 nan 8.240 nan 0.000 0.498 271 R N 0.971 121.462 120.500 -0.015 0.000 2.073 271 R HA 0.021 4.361 4.340 0.000 0.000 0.234 271 R C 0.223 176.510 176.300 -0.023 0.000 1.134 271 R CA 1.208 57.302 56.100 -0.011 0.000 0.952 271 R CB -0.008 30.296 30.300 0.006 0.000 0.850 271 R HN 0.692 nan 8.270 nan 0.000 0.433 272 N N -1.269 117.415 118.700 -0.026 0.000 2.629 272 N HA 0.176 4.916 4.740 0.000 0.000 0.279 272 N C -1.485 173.995 175.510 -0.051 0.000 1.344 272 N CA -0.513 52.513 53.050 -0.041 0.000 0.789 272 N CB 2.165 40.636 38.487 -0.027 0.000 1.508 272 N HN -0.120 nan 8.380 nan 0.000 0.516 273 T N 1.446 115.961 114.554 -0.064 0.000 2.753 273 T HA 0.229 4.579 4.350 0.000 0.000 0.297 273 T C 0.126 174.805 174.700 -0.036 0.000 0.981 273 T CA -0.443 61.619 62.100 -0.064 0.000 0.956 273 T CB 0.250 69.061 68.868 -0.096 0.000 0.936 273 T HN 0.229 nan 8.240 nan 0.000 0.463 274 L N 4.060 125.271 121.223 -0.019 0.000 2.534 274 L HA 0.222 4.562 4.340 0.000 0.000 0.271 274 L C 0.170 177.039 176.870 -0.002 0.000 1.178 274 L CA 0.090 54.929 54.840 -0.003 0.000 0.907 274 L CB 0.144 42.210 42.059 0.011 0.000 1.164 274 L HN 0.481 nan 8.230 nan 0.000 0.482 275 D N 4.470 124.872 120.400 0.002 0.000 2.518 275 D HA 0.065 4.705 4.640 0.000 0.000 0.230 275 D C 1.079 177.393 176.300 0.022 0.000 1.138 275 D CA -0.257 53.748 54.000 0.009 0.000 0.964 275 D CB 0.147 40.951 40.800 0.007 0.000 1.011 275 D HN 0.576 nan 8.370 nan 0.000 0.517 276 I N 1.720 122.303 120.570 0.022 0.000 2.361 276 I HA -0.195 3.976 4.170 0.000 0.000 0.251 276 I C 1.831 177.966 176.117 0.029 0.000 1.133 276 I CA 1.225 62.542 61.300 0.027 0.000 1.413 276 I CB 0.002 38.017 38.000 0.025 0.000 1.073 276 I HN 0.225 nan 8.210 nan 0.000 0.424 277 S N 0.558 116.274 115.700 0.027 0.000 2.442 277 S HA -0.089 4.381 4.470 0.000 0.000 0.236 277 S C 2.185 176.806 174.600 0.035 0.000 1.007 277 S CA 0.887 59.104 58.200 0.028 0.000 0.965 277 S CB -0.499 62.716 63.200 0.025 0.000 0.773 277 S HN 0.641 nan 8.310 nan 0.000 0.504 278 A N 1.168 124.016 122.820 0.046 0.000 1.978 278 A HA -0.055 4.265 4.320 0.000 0.000 0.220 278 A C 2.246 179.866 177.584 0.060 0.000 1.170 278 A CA 1.351 53.429 52.037 0.068 0.000 0.636 278 A CB -0.753 18.307 19.000 0.101 0.000 0.810 278 A HN 0.364 nan 8.150 nan 0.000 0.448 279 V N 1.032 120.974 119.914 0.046 0.000 2.237 279 V HA -0.158 3.963 4.120 0.000 0.000 0.245 279 V C -0.065 176.040 176.094 0.018 0.000 1.046 279 V CA 2.411 64.730 62.300 0.032 0.000 1.007 279 V CB -1.606 30.233 31.823 0.027 0.000 0.638 279 V HN 0.445 nan 8.190 nan 0.000 0.445 280 P HA -0.097 nan 4.420 nan 0.000 0.219 280 P C 1.851 179.156 177.300 0.009 0.000 1.150 280 P CA 1.474 64.581 63.100 0.011 0.000 0.814 280 P CB 0.003 31.711 31.700 0.013 0.000 0.787 281 I N -0.598 119.981 120.570 0.015 0.000 2.179 281 I HA -0.226 3.944 4.170 0.000 0.000 0.242 281 I C 2.559 178.675 176.117 -0.002 0.000 1.088 281 I CA 1.375 62.682 61.300 0.012 0.000 1.357 281 I CB -0.627 37.388 38.000 0.025 0.000 1.051 281 I HN -0.152 nan 8.210 nan 0.000 0.409 282 L N 0.223 121.442 121.223 -0.006 0.000 2.141 282 L HA -0.172 4.168 4.340 0.000 0.000 0.209 282 L C 2.426 179.262 176.870 -0.056 0.000 1.094 282 L CA 1.268 56.079 54.840 -0.048 0.000 0.763 282 L CB -0.466 41.554 42.059 -0.064 0.000 0.908 282 L HN 0.153 nan 8.230 nan 0.000 0.437 283 K N -0.014 120.368 120.400 -0.029 0.000 2.283 283 K HA -0.183 4.137 4.320 0.000 0.000 0.202 283 K C 2.073 178.664 176.600 -0.014 0.000 1.048 283 K CA 0.916 57.190 56.287 -0.022 0.000 0.948 283 K CB 0.054 32.549 32.500 -0.009 0.000 0.742 283 K HN 0.208 nan 8.250 nan 0.000 0.458 284 K N 1.048 121.441 120.400 -0.012 0.000 2.067 284 K HA -0.070 4.251 4.320 0.000 0.000 0.203 284 K C 1.717 178.310 176.600 -0.012 0.000 1.048 284 K CA 0.881 57.165 56.287 -0.006 0.000 0.954 284 K CB 0.331 32.830 32.500 -0.001 0.000 0.737 284 K HN -0.039 nan 8.250 nan 0.000 0.444 285 E N 0.546 120.730 120.200 -0.025 0.000 2.107 285 E HA -0.065 4.285 4.350 0.000 0.000 0.191 285 E C 0.989 177.552 176.600 -0.062 0.000 0.982 285 E CA 1.104 57.483 56.400 -0.035 0.000 0.809 285 E CB 0.155 29.831 29.700 -0.039 0.000 0.756 285 E HN 0.465 nan 8.360 nan 0.000 0.459 286 T N -1.327 113.166 114.554 -0.101 0.000 2.940 286 T HA 0.335 4.686 4.350 0.000 0.000 0.288 286 T C 0.393 175.008 174.700 -0.142 0.000 1.045 286 T CA -0.711 61.271 62.100 -0.197 0.000 1.018 286 T CB 1.282 69.977 68.868 -0.290 0.000 1.151 286 T HN 0.125 nan 8.240 nan 0.000 0.529 287 H N -0.032 119.013 119.070 -0.042 0.000 2.520 287 H HA 0.535 5.091 4.556 0.000 0.000 0.284 287 H C 0.137 175.443 175.328 -0.037 0.000 1.037 287 H CA -0.675 55.353 56.048 -0.033 0.000 1.168 287 H CB -0.539 29.208 29.762 -0.026 0.000 1.497 287 H HN 0.310 nan 8.280 nan 0.000 0.547 288 L N 2.311 123.443 121.223 -0.151 0.000 2.350 288 L HA 0.378 4.718 4.340 0.000 0.000 0.275 288 L C -2.092 174.746 176.870 -0.053 0.000 1.099 288 L CA -2.399 52.390 54.840 -0.084 0.000 0.808 288 L CB 1.075 43.024 42.059 -0.183 0.000 1.149 288 L HN 0.107 nan 8.230 nan 0.000 0.442 289 P HA 0.119 nan 4.420 nan 0.000 0.272 289 P C -0.988 176.291 177.300 -0.035 0.000 1.230 289 P CA -0.194 62.893 63.100 -0.021 0.000 0.788 289 P CB 0.917 32.612 31.700 -0.009 0.000 0.949 290 V N 3.019 122.918 119.914 -0.025 0.000 2.525 290 V HA 0.381 4.501 4.120 0.000 0.000 0.299 290 V C 0.212 176.303 176.094 -0.005 0.000 1.034 290 V CA -0.312 61.981 62.300 -0.011 0.000 0.863 290 V CB 1.372 33.191 31.823 -0.007 0.000 0.999 290 V HN 0.508 nan 8.190 nan 0.000 0.423 291 M N 3.684 123.289 119.600 0.008 0.000 2.706 291 M HA 0.726 5.206 4.480 0.000 0.000 0.304 291 M C -1.068 175.242 176.300 0.018 0.000 1.217 291 M CA -0.993 54.302 55.300 -0.009 0.000 0.922 291 M CB 2.431 35.018 32.600 -0.023 0.000 1.637 291 M HN 0.360 nan 8.290 nan 0.000 0.492 292 V N 0.655 120.571 119.914 0.003 0.000 2.531 292 V HA 0.240 4.360 4.120 0.000 0.000 0.301 292 V C -0.968 175.138 176.094 0.021 0.000 1.034 292 V CA -0.778 61.537 62.300 0.024 0.000 0.865 292 V CB 1.813 33.655 31.823 0.031 0.000 0.995 292 V HN 0.710 nan 8.190 nan 0.000 0.424 293 D N 3.681 124.102 120.400 0.034 0.000 2.396 293 D HA 0.206 4.846 4.640 0.000 0.000 0.225 293 D C 0.905 177.227 176.300 0.036 0.000 1.121 293 D CA -0.235 53.788 54.000 0.039 0.000 0.853 293 D CB 1.965 42.817 40.800 0.087 0.000 1.043 293 D HN 0.408 nan 8.370 nan 0.000 0.500 294 V N 1.823 121.754 119.914 0.029 0.000 3.129 294 V HA -0.014 4.106 4.120 0.000 0.000 0.259 294 V C 1.680 177.768 176.094 -0.010 0.000 1.116 294 V CA 1.005 63.329 62.300 0.041 0.000 1.127 294 V CB -0.482 31.405 31.823 0.107 0.000 0.742 294 V HN 0.404 nan 8.190 nan 0.000 0.474 295 T N 0.416 114.915 114.554 -0.092 0.000 2.814 295 T HA -0.019 4.331 4.350 0.000 0.000 0.254 295 T C 1.719 176.288 174.700 -0.219 0.000 1.037 295 T CA 2.130 64.108 62.100 -0.203 0.000 1.143 295 T CB -0.391 68.251 68.868 -0.376 0.000 0.866 295 T HN 0.692 nan 8.240 nan 0.000 0.431 296 H N 1.105 120.169 119.070 -0.011 0.000 2.502 296 H HA 0.063 4.619 4.556 0.000 0.000 0.283 296 H C 2.599 177.914 175.328 -0.021 0.000 1.015 296 H CA 1.124 57.161 56.048 -0.018 0.000 1.298 296 H CB 0.083 29.830 29.762 -0.024 0.000 1.411 296 H HN 0.349 nan 8.280 nan 0.000 0.556 297 S N -0.056 115.687 115.700 0.071 0.000 2.325 297 S HA -0.197 4.273 4.470 0.000 0.000 0.213 297 S C 2.386 176.995 174.600 0.016 0.000 1.031 297 S CA 1.470 59.690 58.200 0.034 0.000 0.984 297 S CB -0.912 62.303 63.200 0.025 0.000 0.939 297 S HN 0.556 nan 8.310 nan 0.000 0.438 298 T N -1.594 112.966 114.554 0.010 0.000 2.904 298 T HA 0.304 4.654 4.350 0.000 0.000 0.267 298 T C 1.822 176.522 174.700 -0.001 0.000 1.059 298 T CA 1.208 63.311 62.100 0.004 0.000 1.137 298 T CB -1.236 67.639 68.868 0.012 0.000 0.879 298 T HN 1.486 nan 8.240 nan 0.000 0.467 299 G N 1.622 110.418 108.800 -0.007 0.000 2.168 299 G HA2 -0.265 3.695 3.960 0.000 0.000 0.257 299 G HA3 -0.265 3.695 3.960 0.000 0.000 0.257 299 G C 0.067 174.960 174.900 -0.013 0.000 0.997 299 G CA 0.198 45.292 45.100 -0.010 0.000 0.708 299 G HN 0.758 nan 8.290 nan 0.000 0.520 300 R N -0.919 119.575 120.500 -0.009 0.000 2.514 300 R HA 0.422 4.762 4.340 0.000 0.000 0.296 300 R C 0.990 177.295 176.300 0.007 0.000 1.012 300 R CA -0.526 55.574 56.100 -0.000 0.000 0.897 300 R CB 1.407 31.712 30.300 0.009 0.000 1.184 300 R HN 0.109 nan 8.270 nan 0.000 0.440 301 K N 1.678 122.080 120.400 0.004 0.000 2.103 301 K HA -0.179 4.141 4.320 0.000 0.000 0.207 301 K C 1.160 177.790 176.600 0.049 0.000 1.048 301 K CA 2.254 58.551 56.287 0.016 0.000 0.930 301 K CB 0.172 32.677 32.500 0.009 0.000 0.716 301 K HN 0.601 nan 8.250 nan 0.000 0.444 302 D N 0.022 120.447 120.400 0.042 0.000 2.350 302 D HA -0.161 4.479 4.640 0.000 0.000 0.216 302 D C 1.303 177.642 176.300 0.065 0.000 0.968 302 D CA 0.893 54.924 54.000 0.053 0.000 0.894 302 D CB -0.094 40.728 40.800 0.036 0.000 0.909 302 D HN 0.370 nan 8.370 nan 0.000 0.520 303 L N -0.398 120.864 121.223 0.065 0.000 2.693 303 L HA 0.249 4.589 4.340 0.000 0.000 0.235 303 L C 2.039 178.977 176.870 0.113 0.000 1.127 303 L CA -0.163 54.720 54.840 0.073 0.000 0.914 303 L CB 0.091 42.179 42.059 0.048 0.000 1.193 303 L HN -0.047 nan 8.230 nan 0.000 0.502 304 L N -0.280 121.033 121.223 0.150 0.000 2.017 304 L HA -0.231 4.109 4.340 0.000 0.000 0.208 304 L C 2.515 179.624 176.870 0.397 0.000 1.073 304 L CA 1.135 56.117 54.840 0.236 0.000 0.745 304 L CB -0.484 41.694 42.059 0.200 0.000 0.894 304 L HN 0.273 nan 8.230 nan 0.000 0.432 305 L N 0.495 121.951 121.223 0.389 0.000 2.005 305 L HA -0.051 4.289 4.340 0.000 0.000 0.207 305 L C -0.414 176.518 176.870 0.104 0.000 1.072 305 L CA 2.002 56.973 54.840 0.220 0.000 0.744 305 L CB -1.622 40.474 42.059 0.063 0.000 0.895 305 L HN 0.037 nan 8.230 nan 0.000 0.433 306 P HA -0.140 nan 4.420 nan 0.000 0.215 306 P C 1.997 179.341 177.300 0.073 0.000 1.157 306 P CA 1.926 65.061 63.100 0.058 0.000 0.874 306 P CB -0.307 31.424 31.700 0.051 0.000 0.790 307 C N -0.777 118.583 119.300 0.099 0.000 2.435 307 C HA 0.040 4.500 4.460 0.000 0.000 0.279 307 C C 2.932 177.995 174.990 0.122 0.000 1.321 307 C CA 0.978 60.053 59.018 0.096 0.000 1.752 307 C CB -1.830 25.964 27.740 0.090 0.000 1.959 307 C HN 0.235 nan 8.230 nan 0.000 0.500 308 A N 0.770 123.700 122.820 0.184 0.000 1.898 308 A HA -0.177 4.143 4.320 0.000 0.000 0.216 308 A C 2.161 179.833 177.584 0.146 0.000 1.181 308 A CA 1.511 53.687 52.037 0.231 0.000 0.620 308 A CB -0.412 18.837 19.000 0.414 0.000 0.819 308 A HN 0.675 nan 8.150 nan 0.000 0.442 309 K N -0.232 120.219 120.400 0.085 0.000 2.057 309 K HA -0.064 4.256 4.320 0.000 0.000 0.207 309 K C 2.317 178.945 176.600 0.046 0.000 1.049 309 K CA 1.129 57.442 56.287 0.044 0.000 0.931 309 K CB -0.330 32.174 32.500 0.006 0.000 0.714 309 K HN 0.437 nan 8.250 nan 0.000 0.440 310 A N 1.545 124.395 122.820 0.049 0.000 1.877 310 A HA -0.146 4.174 4.320 0.000 0.000 0.216 310 A C 2.385 179.994 177.584 0.042 0.000 1.186 310 A CA 1.932 53.993 52.037 0.040 0.000 0.620 310 A CB -0.763 18.260 19.000 0.039 0.000 0.822 310 A HN 0.342 nan 8.150 nan 0.000 0.443 311 A N -0.302 122.551 122.820 0.055 0.000 1.902 311 A HA -0.047 4.273 4.320 0.000 0.000 0.217 311 A C 2.186 179.791 177.584 0.035 0.000 1.181 311 A CA 1.522 53.586 52.037 0.045 0.000 0.623 311 A CB -0.615 18.418 19.000 0.054 0.000 0.818 311 A HN 0.477 nan 8.150 nan 0.000 0.443 312 L N -0.880 120.375 121.223 0.053 0.000 2.046 312 L HA -0.187 4.153 4.340 0.000 0.000 0.208 312 L C 3.062 179.951 176.870 0.033 0.000 1.077 312 L CA 1.101 55.970 54.840 0.047 0.000 0.747 312 L CB -0.525 41.588 42.059 0.090 0.000 0.896 312 L HN 0.437 nan 8.230 nan 0.000 0.432 313 A N -0.433 122.405 122.820 0.031 0.000 2.015 313 A HA -0.145 4.175 4.320 0.000 0.000 0.219 313 A C 2.138 179.733 177.584 0.018 0.000 1.163 313 A CA 1.170 53.220 52.037 0.021 0.000 0.646 313 A CB -0.537 18.474 19.000 0.018 0.000 0.806 313 A HN 0.415 nan 8.150 nan 0.000 0.448 314 I N -0.656 119.926 120.570 0.019 0.000 3.735 314 I HA 0.004 4.174 4.170 0.000 0.000 0.310 314 I C -0.133 175.992 176.117 0.013 0.000 1.270 314 I CA 0.368 61.678 61.300 0.016 0.000 1.207 314 I CB -0.293 37.718 38.000 0.019 0.000 1.013 314 I HN 0.445 nan 8.210 nan 0.000 0.452 315 E N 0.134 120.341 120.200 0.011 0.000 2.759 315 E HA -0.182 4.168 4.350 0.000 0.000 0.280 315 E C 0.364 176.962 176.600 -0.003 0.000 1.009 315 E CA 0.233 56.636 56.400 0.005 0.000 0.849 315 E CB -1.681 28.023 29.700 0.007 0.000 1.415 315 E HN 0.530 nan 8.360 nan 0.000 0.412 316 A N 0.652 123.468 122.820 -0.007 0.000 2.466 316 A HA 0.060 4.380 4.320 0.000 0.000 0.238 316 A C 1.045 178.603 177.584 -0.043 0.000 1.074 316 A CA 0.316 52.342 52.037 -0.019 0.000 0.774 316 A CB 0.330 19.319 19.000 -0.019 0.000 1.015 316 A HN 0.203 nan 8.150 nan 0.000 0.498 317 D N 0.464 120.836 120.400 -0.046 0.000 2.347 317 D HA 0.213 4.853 4.640 0.000 0.000 0.215 317 D C 0.799 177.030 176.300 -0.115 0.000 0.976 317 D CA 1.634 55.598 54.000 -0.059 0.000 0.884 317 D CB 0.302 41.080 40.800 -0.037 0.000 0.915 317 D HN 0.771 nan 8.370 nan 0.000 0.526 318 G N -0.649 108.062 108.800 -0.149 0.000 2.466 318 G HA2 0.406 4.366 3.960 0.000 0.000 0.291 318 G HA3 0.406 4.366 3.960 0.000 0.000 0.291 318 G C -1.800 172.965 174.900 -0.225 0.000 1.460 318 G CA -0.546 44.398 45.100 -0.260 0.000 0.791 318 G HN -0.055 nan 8.290 nan 0.000 0.505 319 V N 1.026 120.750 119.914 -0.318 0.000 2.656 319 V HA 0.781 4.901 4.120 0.000 0.000 0.307 319 V C -0.079 175.924 176.094 -0.152 0.000 1.051 319 V CA -0.676 61.542 62.300 -0.137 0.000 0.893 319 V CB 1.868 33.707 31.823 0.026 0.000 0.999 319 V HN 0.966 nan 8.190 nan 0.000 0.426 320 M N 4.305 123.845 119.600 -0.099 0.000 2.321 320 M HA 0.894 5.375 4.480 0.000 0.000 0.315 320 M C -0.876 175.354 176.300 -0.117 0.000 1.052 320 M CA -0.310 54.898 55.300 -0.153 0.000 0.936 320 M CB 1.798 34.352 32.600 -0.076 0.000 1.639 320 M HN 0.836 nan 8.290 nan 0.000 0.433 321 A N 3.702 126.415 122.820 -0.179 0.000 2.572 321 A HA 0.659 4.980 4.320 0.000 0.000 0.295 321 A C -1.587 175.957 177.584 -0.065 0.000 1.072 321 A CA -0.782 51.197 52.037 -0.097 0.000 0.691 321 A CB 1.705 20.666 19.000 -0.064 0.000 1.291 321 A HN 0.846 nan 8.150 nan 0.000 0.404 322 E N 0.233 120.357 120.200 -0.126 0.000 2.231 322 E HA 0.568 4.918 4.350 0.000 0.000 0.277 322 E C -1.153 175.346 176.600 -0.167 0.000 0.999 322 E CA -0.642 55.684 56.400 -0.123 0.000 0.827 322 E CB 2.078 31.701 29.700 -0.128 0.000 1.101 322 E HN 0.348 nan 8.360 nan 0.000 0.393 323 V N 3.074 122.875 119.914 -0.189 0.000 2.686 323 V HA 0.286 4.406 4.120 0.000 0.000 0.306 323 V C -0.725 175.306 176.094 -0.106 0.000 1.065 323 V CA -0.798 61.348 62.300 -0.257 0.000 0.894 323 V CB 1.905 33.351 31.823 -0.628 0.000 1.004 323 V HN 0.662 nan 8.190 nan 0.000 0.424 324 H N 5.998 124.976 119.070 -0.154 0.000 2.865 324 H HA 0.414 4.970 4.556 0.000 0.000 0.362 324 H C -2.479 172.794 175.328 -0.090 0.000 1.114 324 H CA -1.693 54.287 56.048 -0.113 0.000 1.208 324 H CB 3.505 33.213 29.762 -0.091 0.000 1.727 324 H HN 0.318 nan 8.280 nan 0.000 0.534 325 P HA 0.006 nan 4.420 nan 0.000 0.223 325 P C -0.048 177.325 177.300 0.122 0.000 1.151 325 P CA 1.049 64.145 63.100 -0.007 0.000 0.787 325 P CB 0.563 32.194 31.700 -0.115 0.000 0.788 326 D N -1.960 118.670 120.400 0.382 0.000 2.823 326 D HA 0.158 4.798 4.640 0.000 0.000 0.255 326 D C -2.169 174.133 176.300 0.002 0.000 1.257 326 D CA -1.836 52.268 54.000 0.174 0.000 0.803 326 D CB 0.357 41.228 40.800 0.118 0.000 1.384 326 D HN -0.157 nan 8.370 nan 0.000 0.541 327 P HA -0.108 nan 4.420 nan 0.000 0.217 327 P C 1.301 178.446 177.300 -0.258 0.000 1.148 327 P CA 1.240 64.142 63.100 -0.330 0.000 0.828 327 P CB 0.299 31.907 31.700 -0.153 0.000 0.783 328 A N -0.343 122.394 122.820 -0.138 0.000 1.978 328 A HA -0.150 4.170 4.320 0.000 0.000 0.220 328 A C 1.957 179.475 177.584 -0.110 0.000 1.170 328 A CA 2.202 54.179 52.037 -0.099 0.000 0.636 328 A CB -1.513 17.453 19.000 -0.057 0.000 0.810 328 A HN 0.259 nan 8.150 nan 0.000 0.448 329 V N -4.166 115.671 119.914 -0.127 0.000 3.483 329 V HA 0.653 4.773 4.120 0.000 0.000 0.301 329 V C 0.917 176.918 176.094 -0.156 0.000 1.389 329 V CA -0.257 61.980 62.300 -0.105 0.000 1.101 329 V CB -1.224 30.567 31.823 -0.053 0.000 0.971 329 V HN 0.577 nan 8.190 nan 0.000 0.434 330 A N 0.698 123.336 122.820 -0.303 0.000 2.466 330 A HA 0.512 4.832 4.320 0.000 0.000 0.238 330 A C 0.885 178.363 177.584 -0.177 0.000 1.074 330 A CA 0.059 51.885 52.037 -0.351 0.000 0.774 330 A CB 0.175 18.804 19.000 -0.620 0.000 1.015 330 A HN 0.541 nan 8.150 nan 0.000 0.498 331 L N 1.139 122.274 121.223 -0.146 0.000 2.592 331 L HA 0.137 4.477 4.340 0.000 0.000 0.227 331 L C 0.589 177.466 176.870 0.011 0.000 1.127 331 L CA 0.727 55.487 54.840 -0.134 0.000 0.884 331 L CB -0.727 41.075 42.059 -0.427 0.000 1.065 331 L HN 0.811 nan 8.230 nan 0.000 0.457 332 S N -3.089 112.618 115.700 0.010 0.000 2.543 332 S HA 0.290 4.761 4.470 0.000 0.000 0.274 332 S C -0.555 174.052 174.600 0.012 0.000 1.149 332 S CA -0.880 57.351 58.200 0.053 0.000 0.866 332 S CB 1.813 65.086 63.200 0.122 0.000 1.111 332 S HN 0.112 nan 8.310 nan 0.000 0.457 333 D N 1.010 121.422 120.400 0.019 0.000 2.686 333 D HA -0.156 4.484 4.640 0.000 0.000 0.235 333 D C 1.063 177.326 176.300 -0.062 0.000 1.160 333 D CA 1.273 55.270 54.000 -0.005 0.000 0.645 333 D CB -1.356 39.454 40.800 0.017 0.000 1.039 333 D HN 0.604 nan 8.370 nan 0.000 0.423 334 S N -0.475 115.177 115.700 -0.080 0.000 2.359 334 S HA -0.217 4.253 4.470 0.000 0.000 0.223 334 S C 1.970 176.512 174.600 -0.098 0.000 1.039 334 S CA 1.809 59.934 58.200 -0.124 0.000 1.042 334 S CB 0.034 63.170 63.200 -0.106 0.000 0.915 334 S HN 0.528 nan 8.310 nan 0.000 0.439 335 A N -0.391 122.391 122.820 -0.063 0.000 2.167 335 A HA 0.130 4.450 4.320 0.000 0.000 0.214 335 A C 1.928 179.485 177.584 -0.046 0.000 1.151 335 A CA 1.024 53.033 52.037 -0.047 0.000 0.735 335 A CB -0.336 18.646 19.000 -0.030 0.000 0.802 335 A HN 0.601 nan 8.150 nan 0.000 0.467 336 Q N -0.265 119.500 119.800 -0.057 0.000 2.391 336 Q HA 0.140 4.480 4.340 0.000 0.000 0.211 336 Q C 0.334 176.285 176.000 -0.083 0.000 0.908 336 Q CA 0.421 56.185 55.803 -0.066 0.000 0.920 336 Q CB 0.256 28.946 28.738 -0.080 0.000 1.056 336 Q HN 0.710 nan 8.270 nan 0.000 0.523 337 Q N 0.240 119.988 119.800 -0.086 0.000 2.261 337 Q HA 0.335 4.675 4.340 0.000 0.000 0.252 337 Q C -0.532 175.427 176.000 -0.068 0.000 0.915 337 Q CA -0.103 55.648 55.803 -0.085 0.000 0.915 337 Q CB 1.197 29.894 28.738 -0.068 0.000 1.204 337 Q HN 0.213 nan 8.270 nan 0.000 0.421 338 M N 2.791 122.341 119.600 -0.082 0.000 2.217 338 M HA 0.053 4.533 4.480 0.000 0.000 0.354 338 M C 0.026 176.311 176.300 -0.025 0.000 1.225 338 M CA -0.419 54.850 55.300 -0.052 0.000 1.137 338 M CB 0.463 33.016 32.600 -0.079 0.000 1.576 338 M HN 0.643 nan 8.290 nan 0.000 0.461 339 D N 2.401 122.808 120.400 0.012 0.000 2.433 339 D HA 0.120 4.760 4.640 0.000 0.000 0.255 339 D C 0.886 177.221 176.300 0.057 0.000 1.226 339 D CA -0.480 53.538 54.000 0.031 0.000 1.015 339 D CB 0.738 41.556 40.800 0.030 0.000 1.091 339 D HN 0.354 nan 8.370 nan 0.000 0.527 340 I N -0.334 120.271 120.570 0.058 0.000 2.179 340 I HA -0.119 4.051 4.170 0.000 0.000 0.242 340 I C -0.699 175.471 176.117 0.088 0.000 1.088 340 I CA 0.793 62.151 61.300 0.097 0.000 1.357 340 I CB -2.637 35.393 38.000 0.050 0.000 1.051 340 I HN 0.381 nan 8.210 nan 0.000 0.409 341 P HA -0.140 nan 4.420 nan 0.000 0.217 341 P C 1.569 178.904 177.300 0.058 0.000 1.150 341 P CA 1.367 64.488 63.100 0.035 0.000 0.832 341 P CB -0.020 31.695 31.700 0.024 0.000 0.787 342 E N -1.699 118.550 120.200 0.081 0.000 2.106 342 E HA -0.176 4.174 4.350 0.000 0.000 0.192 342 E C 1.751 178.464 176.600 0.187 0.000 0.984 342 E CA 0.699 57.165 56.400 0.109 0.000 0.806 342 E CB -0.585 29.166 29.700 0.084 0.000 0.750 342 E HN 0.181 nan 8.360 nan 0.000 0.458 343 F N 2.381 122.315 119.950 -0.028 0.000 2.171 343 F HA -0.169 4.358 4.527 0.000 0.000 0.300 343 F C 2.186 177.997 175.800 0.020 0.000 1.090 343 F CA 1.718 59.668 58.000 -0.083 0.000 1.293 343 F CB -0.283 38.588 39.000 -0.215 0.000 1.013 343 F HN -0.097 nan 8.300 nan 0.000 0.486 344 E N 0.564 120.707 120.200 -0.095 0.000 2.051 344 E HA -0.204 4.146 4.350 0.000 0.000 0.192 344 E C 2.063 178.658 176.600 -0.008 0.000 0.991 344 E CA 2.001 58.310 56.400 -0.152 0.000 0.799 344 E CB -0.423 29.217 29.700 -0.100 0.000 0.748 344 E HN 0.589 nan 8.360 nan 0.000 0.449 345 E N -0.661 119.570 120.200 0.052 0.000 2.077 345 E HA -0.169 4.181 4.350 0.000 0.000 0.193 345 E C 1.950 178.609 176.600 0.099 0.000 0.989 345 E CA 1.022 57.457 56.400 0.058 0.000 0.800 345 E CB -0.338 29.402 29.700 0.066 0.000 0.746 345 E HN 0.345 nan 8.360 nan 0.000 0.452 346 F N 0.997 120.977 119.950 0.049 0.000 2.069 346 F HA -0.231 4.296 4.527 0.000 0.000 0.298 346 F C 2.179 178.030 175.800 0.085 0.000 1.113 346 F CA 1.595 59.656 58.000 0.101 0.000 1.214 346 F CB -0.218 38.904 39.000 0.203 0.000 0.978 346 F HN 0.132 nan 8.300 nan 0.000 0.474 347 W N 1.451 122.786 121.300 0.058 0.000 2.358 347 W HA -0.245 4.415 4.660 0.000 0.000 0.303 347 W C 1.905 178.309 176.519 -0.192 0.000 1.208 347 W CA 1.532 58.797 57.345 -0.134 0.000 1.274 347 W CB -0.526 28.722 29.460 -0.353 0.000 1.138 347 W HN 0.066 nan 8.180 nan 0.000 0.515 348 N N 0.897 119.499 118.700 -0.162 0.000 2.205 348 N HA -0.165 4.575 4.740 0.000 0.000 0.186 348 N C 1.760 177.099 175.510 -0.286 0.000 1.015 348 N CA 2.026 54.938 53.050 -0.231 0.000 0.862 348 N CB -0.942 37.479 38.487 -0.110 0.000 0.986 348 N HN 0.181 nan 8.380 nan 0.000 0.429 349 A N 0.914 123.570 122.820 -0.273 0.000 1.929 349 A HA -0.031 4.289 4.320 0.000 0.000 0.216 349 A C 2.076 179.437 177.584 -0.371 0.000 1.176 349 A CA 0.685 52.556 52.037 -0.276 0.000 0.628 349 A CB -0.261 18.591 19.000 -0.246 0.000 0.816 349 A HN 0.082 nan 8.150 nan 0.000 0.444 350 I N 0.216 120.460 120.570 -0.542 0.000 2.179 350 I HA -0.206 3.964 4.170 0.000 0.000 0.242 350 I C 2.425 178.201 176.117 -0.568 0.000 1.088 350 I CA 1.188 62.136 61.300 -0.587 0.000 1.357 350 I CB -1.400 36.109 38.000 -0.817 0.000 1.051 350 I HN 0.292 nan 8.210 nan 0.000 0.409 351 L N 0.584 121.377 121.223 -0.716 0.000 2.131 351 L HA -0.156 4.184 4.340 0.000 0.000 0.210 351 L C 2.590 179.283 176.870 -0.295 0.000 1.092 351 L CA 1.292 55.822 54.840 -0.517 0.000 0.759 351 L CB -0.675 41.078 42.059 -0.510 0.000 0.903 351 L HN 0.184 nan 8.230 nan 0.000 0.435 352 A N -0.290 122.373 122.820 -0.262 0.000 2.123 352 A HA -0.092 4.229 4.320 0.000 0.000 0.214 352 A C 2.439 179.938 177.584 -0.141 0.000 1.152 352 A CA 1.135 53.070 52.037 -0.170 0.000 0.728 352 A CB -0.358 18.554 19.000 -0.146 0.000 0.814 352 A HN 0.483 nan 8.150 nan 0.000 0.464 353 S N -0.160 115.442 115.700 -0.164 0.000 2.453 353 S HA -0.114 4.356 4.470 0.000 0.000 0.231 353 S C 0.849 175.398 174.600 -0.085 0.000 1.005 353 S CA 0.750 58.880 58.200 -0.118 0.000 0.949 353 S CB -0.421 62.704 63.200 -0.125 0.000 0.774 353 S HN 0.533 nan 8.310 nan 0.000 0.510 354 N N 0.400 119.045 118.700 -0.092 0.000 2.741 354 N HA -0.133 4.607 4.740 0.000 0.000 0.251 354 N C 0.241 175.731 175.510 -0.032 0.000 1.112 354 N CA 1.033 54.048 53.050 -0.058 0.000 0.750 354 N CB -1.881 36.579 38.487 -0.044 0.000 1.119 354 N HN 0.513 nan 8.380 nan 0.000 0.561 355 L N -0.269 120.935 121.223 -0.031 0.000 2.558 355 L HA 0.091 4.431 4.340 0.000 0.000 0.225 355 L C 1.404 178.297 176.870 0.039 0.000 1.128 355 L CA 0.173 55.015 54.840 0.004 0.000 0.868 355 L CB 0.012 42.077 42.059 0.009 0.000 1.006 355 L HN 0.141 nan 8.230 nan 0.000 0.454 356 V N 0.000 119.939 119.914 0.041 0.000 2.409 356 V HA 0.000 4.120 4.120 0.000 0.000 0.244 356 V CA 0.000 62.356 62.300 0.094 0.000 1.235 356 V CB 0.000 31.902 31.823 0.131 0.000 1.184 356 V HN 0.000 nan 8.190 nan 0.000 0.556