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 1c3q_1_C DATA FIRST_RESID -11 DATA SEQUENCE MRGSHHHHHH GSMDAQSAAK CLTAVRRHSP LVHSITNNVV TNFTANGLLA DATA SEQUENCE LGASPVMAYA KEEVADMAKI AGALVLNIGT LSKESVEAMI IAGKSANEHG DATA SEQUENCE VPVILDPVGA GATPFRTESA RDIIREVRLA AIRGNAAEIA HTVGVTDWLI DATA SEQUENCE KGVDAGEGGG DIIRLAQQAA QKLNTVIAIT GEVDVIADTS HVYTLHNGHK DATA SEQUENCE LLTKVTGAGC LLTSVVGAFC AVEENPLFAA IAAISSYGVA AQLAAQQTAD DATA SEQUENCE KGPGSFQIEL LNKLSTVTEQ DVQEWATIER VTVS 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 -11 M HA 0.000 nan 4.480 nan 0.000 0.227 -11 M C 0.000 176.115 176.300 -0.308 0.000 1.140 -11 M CA 0.000 55.010 55.300 -0.483 0.000 0.988 -11 M CB 0.000 32.203 32.600 -0.662 0.000 1.302 -10 R N 3.281 123.694 120.500 -0.145 0.000 3.247 -10 R HA 0.530 4.871 4.340 0.001 0.000 0.212 -10 R C 0.404 176.667 176.300 -0.062 0.000 1.604 -10 R CA 0.636 56.697 56.100 -0.066 0.000 1.279 -10 R CB -0.337 29.939 30.300 -0.040 0.000 1.277 -10 R HN 0.465 nan 8.270 nan 0.000 0.669 -9 G N -0.354 108.405 108.800 -0.068 0.000 2.525 -9 G HA2 0.213 4.173 3.960 0.001 0.000 0.287 -9 G HA3 0.213 4.173 3.960 0.001 0.000 0.287 -9 G C -0.998 173.720 174.900 -0.304 0.000 1.350 -9 G CA -0.604 44.381 45.100 -0.192 0.000 1.039 -9 G HN 0.409 nan 8.290 nan 0.000 0.513 -8 S N -1.345 114.110 115.700 -0.408 0.000 2.640 -8 S HA 0.381 4.851 4.470 0.001 0.000 0.320 -8 S C 0.025 174.417 174.600 -0.346 0.000 1.097 -8 S CA -0.792 57.262 58.200 -0.242 0.000 1.092 -8 S CB 0.249 63.415 63.200 -0.056 0.000 0.988 -8 S HN 0.573 nan 8.310 nan 0.000 0.470 -7 H N 3.305 122.460 119.070 0.143 0.000 2.586 -7 H HA 0.288 4.844 4.556 0.000 0.000 0.273 -7 H C 0.351 175.777 175.328 0.162 0.000 0.997 -7 H CA 0.072 56.196 56.048 0.127 0.000 1.177 -7 H CB 0.252 30.082 29.762 0.113 0.000 1.471 -7 H HN 0.662 nan 8.280 nan 0.000 0.538 -6 H N -0.349 118.796 119.070 0.124 0.000 3.060 -6 H HA 0.208 4.764 4.556 0.001 0.000 0.330 -6 H C -1.774 173.641 175.328 0.144 0.000 1.305 -6 H CA -0.376 55.676 56.048 0.007 0.000 1.209 -6 H CB 2.233 31.761 29.762 -0.389 0.000 1.913 -6 H HN 0.232 nan 8.280 nan 0.000 0.534 -5 H N 1.733 120.603 119.070 -0.334 0.000 2.974 -5 H HA 0.149 4.705 4.556 0.001 0.000 0.366 -5 H C -0.004 175.261 175.328 -0.105 0.000 1.155 -5 H CA -0.194 55.820 56.048 -0.057 0.000 1.186 -5 H CB 1.308 30.964 29.762 -0.177 0.000 1.799 -5 H HN 0.933 nan 8.280 nan 0.000 0.541 -4 H N 1.979 121.068 119.070 0.031 0.000 2.518 -4 H HA -0.103 4.453 4.556 0.000 0.000 0.289 -4 H C 0.923 176.433 175.328 0.304 0.000 1.051 -4 H CA 0.823 56.991 56.048 0.200 0.000 1.280 -4 H CB 0.536 30.363 29.762 0.110 0.000 1.380 -4 H HN 0.520 nan 8.280 nan 0.000 0.566 -3 H N -0.994 118.277 119.070 0.335 0.000 2.545 -3 H HA -0.040 4.517 4.556 0.001 0.000 0.282 -3 H C 0.985 176.251 175.328 -0.102 0.000 1.020 -3 H CA 1.024 57.091 56.048 0.033 0.000 1.243 -3 H CB -0.040 29.603 29.762 -0.198 0.000 1.377 -3 H HN 0.619 nan 8.280 nan 0.000 0.581 -2 H N -1.270 117.923 119.070 0.205 0.000 2.594 -2 H HA 0.416 4.972 4.556 0.001 0.000 0.279 -2 H C 0.956 176.337 175.328 0.088 0.000 1.042 -2 H CA -0.056 56.027 56.048 0.059 0.000 1.177 -2 H CB 1.108 30.817 29.762 -0.088 0.000 1.524 -2 H HN 0.415 nan 8.280 nan 0.000 0.537 -1 G N -0.005 108.954 108.800 0.265 0.000 2.384 -1 G HA2 -0.168 3.793 3.960 0.001 0.000 0.668 -1 G HA3 -0.168 3.793 3.960 0.001 0.000 0.668 -1 G C -0.741 174.415 174.900 0.426 0.000 1.280 -1 G CA -0.712 44.553 45.100 0.275 0.000 0.992 -1 G HN 0.139 nan 8.290 nan 0.000 0.512 0 S N -0.154 115.745 115.700 0.333 0.000 2.576 0 S HA 0.445 4.915 4.470 0.001 0.000 0.276 0 S C 0.833 175.532 174.600 0.165 0.000 1.339 0 S CA 0.257 58.684 58.200 0.378 0.000 1.039 0 S CB 1.130 64.487 63.200 0.262 0.000 0.902 0 S HN 1.043 nan 8.310 nan 0.000 0.516 1 M N 3.823 123.347 119.600 -0.127 0.000 2.251 1 M HA 0.093 4.573 4.480 0.001 0.000 0.343 1 M C -0.325 175.756 176.300 -0.364 0.000 1.245 1 M CA 0.305 55.028 55.300 -0.963 0.000 1.061 1 M CB -0.332 31.660 32.600 -1.012 0.000 1.723 1 M HN 0.716 nan 8.290 nan 0.000 0.449 2 D N 3.375 123.561 120.400 -0.357 0.000 2.732 2 D HA 0.582 5.222 4.640 0.001 0.000 0.292 2 D C 0.178 176.425 176.300 -0.087 0.000 1.135 2 D CA -0.112 53.824 54.000 -0.108 0.000 1.071 2 D CB 0.196 40.991 40.800 -0.008 0.000 1.457 2 D HN 0.545 nan 8.370 nan 0.000 0.547 3 A N -0.548 122.256 122.820 -0.026 0.000 1.933 3 A HA -0.222 4.098 4.320 0.001 0.000 0.218 3 A C 2.060 179.639 177.584 -0.010 0.000 1.175 3 A CA 2.301 54.331 52.037 -0.012 0.000 0.628 3 A CB -1.010 17.990 19.000 -0.001 0.000 0.814 3 A HN 0.644 nan 8.150 nan 0.000 0.444 4 Q N -0.371 119.426 119.800 -0.004 0.000 2.050 4 Q HA -0.137 4.203 4.340 0.001 0.000 0.202 4 Q C 2.244 178.256 176.000 0.020 0.000 0.980 4 Q CA 1.894 57.702 55.803 0.008 0.000 0.840 4 Q CB -0.126 28.622 28.738 0.018 0.000 0.898 4 Q HN 0.610 nan 8.270 nan 0.000 0.424 5 S N 0.109 115.820 115.700 0.019 0.000 2.402 5 S HA -0.093 4.377 4.470 0.001 0.000 0.229 5 S C 1.875 176.481 174.600 0.010 0.000 1.021 5 S CA 0.767 58.989 58.200 0.036 0.000 0.974 5 S CB -0.236 62.974 63.200 0.016 0.000 0.800 5 S HN 0.552 nan 8.310 nan 0.000 0.484 6 A N 1.775 124.581 122.820 -0.023 0.000 1.877 6 A HA 0.097 4.418 4.320 0.001 0.000 0.216 6 A C 2.374 180.004 177.584 0.077 0.000 1.186 6 A CA 1.673 53.720 52.037 0.015 0.000 0.620 6 A CB -1.144 17.844 19.000 -0.020 0.000 0.822 6 A HN 0.510 nan 8.150 nan 0.000 0.443 7 A N -0.481 122.367 122.820 0.047 0.000 1.940 7 A HA -0.159 4.161 4.320 0.001 0.000 0.219 7 A C 2.084 179.685 177.584 0.027 0.000 1.176 7 A CA 1.855 53.922 52.037 0.050 0.000 0.631 7 A CB -0.340 18.676 19.000 0.027 0.000 0.814 7 A HN 0.352 nan 8.150 nan 0.000 0.446 8 K N -0.334 120.070 120.400 0.008 0.000 2.057 8 K HA -0.104 4.216 4.320 0.001 0.000 0.206 8 K C 2.086 178.586 176.600 -0.166 0.000 1.050 8 K CA 1.368 57.630 56.287 -0.040 0.000 0.935 8 K CB -1.104 31.404 32.500 0.014 0.000 0.715 8 K HN 0.586 nan 8.250 nan 0.000 0.439 9 C N 0.964 120.180 119.300 -0.140 0.000 2.425 9 C HA -0.101 4.360 4.460 0.001 0.000 0.277 9 C C 2.736 177.583 174.990 -0.238 0.000 1.280 9 C CA 0.297 59.186 59.018 -0.216 0.000 1.744 9 C CB -0.937 26.894 27.740 0.153 0.000 1.989 9 C HN 0.415 nan 8.230 nan 0.000 0.491 10 L N 1.185 122.413 121.223 0.010 0.000 2.017 10 L HA -0.132 4.208 4.340 0.001 0.000 0.208 10 L C 2.477 179.256 176.870 -0.151 0.000 1.073 10 L CA 2.309 57.120 54.840 -0.048 0.000 0.745 10 L CB -1.245 40.923 42.059 0.182 0.000 0.894 10 L HN 0.266 nan 8.230 nan 0.000 0.432 11 T N 0.016 114.511 114.554 -0.099 0.000 2.788 11 T HA -0.152 4.198 4.350 0.001 0.000 0.268 11 T C 1.909 176.529 174.700 -0.133 0.000 1.044 11 T CA 1.306 63.349 62.100 -0.096 0.000 1.139 11 T CB -0.558 68.271 68.868 -0.065 0.000 0.867 11 T HN 0.550 nan 8.240 nan 0.000 0.454 12 A N 0.888 123.606 122.820 -0.170 0.000 1.933 12 A HA -0.036 4.284 4.320 0.001 0.000 0.218 12 A C 2.567 180.115 177.584 -0.060 0.000 1.175 12 A CA 1.200 53.188 52.037 -0.082 0.000 0.628 12 A CB -0.923 17.998 19.000 -0.132 0.000 0.814 12 A HN 0.367 nan 8.150 nan 0.000 0.444 13 V N -0.312 119.456 119.914 -0.243 0.000 2.295 13 V HA -0.245 3.875 4.120 0.001 0.000 0.246 13 V C 2.699 178.707 176.094 -0.142 0.000 1.049 13 V CA 2.343 64.489 62.300 -0.258 0.000 1.024 13 V CB -0.748 30.761 31.823 -0.524 0.000 0.648 13 V HN 0.471 nan 8.190 nan 0.000 0.447 14 R N -0.163 120.254 120.500 -0.139 0.000 2.081 14 R HA -0.120 4.221 4.340 0.001 0.000 0.235 14 R C 2.416 178.650 176.300 -0.109 0.000 1.131 14 R CA 1.662 57.704 56.100 -0.097 0.000 0.960 14 R CB -0.615 29.637 30.300 -0.079 0.000 0.856 14 R HN 0.500 nan 8.270 nan 0.000 0.436 15 R N -0.622 119.783 120.500 -0.158 0.000 2.070 15 R HA -0.125 4.215 4.340 0.001 0.000 0.233 15 R C 1.332 177.447 176.300 -0.309 0.000 1.137 15 R CA 1.959 57.901 56.100 -0.264 0.000 0.945 15 R CB -0.206 29.859 30.300 -0.393 0.000 0.845 15 R HN 0.401 nan 8.270 nan 0.000 0.430 16 H N -0.905 118.132 119.070 -0.055 0.000 2.551 16 H HA 0.198 4.754 4.556 0.001 0.000 0.266 16 H C 0.304 175.605 175.328 -0.045 0.000 0.964 16 H CA 0.699 56.722 56.048 -0.042 0.000 1.180 16 H CB 0.607 30.348 29.762 -0.035 0.000 1.408 16 H HN 0.184 nan 8.280 nan 0.000 0.563 17 S N 1.483 117.201 115.700 0.030 0.000 3.405 17 S HA -0.102 4.368 4.470 0.001 0.000 0.373 17 S C -2.394 172.216 174.600 0.017 0.000 0.939 17 S CA -0.335 57.866 58.200 0.003 0.000 1.295 17 S CB -0.724 62.471 63.200 -0.008 0.000 0.919 17 S HN 0.365 nan 8.310 nan 0.000 0.535 18 P HA 0.137 nan 4.420 nan 0.000 0.266 18 P C -0.009 177.294 177.300 0.006 0.000 1.195 18 P CA -0.491 62.614 63.100 0.008 0.000 0.768 18 P CB 0.562 32.258 31.700 -0.007 0.000 0.838 19 L N 4.689 125.916 121.223 0.007 0.000 2.315 19 L HA 0.176 4.517 4.340 0.001 0.000 0.283 19 L C -0.488 176.399 176.870 0.028 0.000 1.089 19 L CA -0.122 54.723 54.840 0.008 0.000 0.833 19 L CB 0.477 42.533 42.059 -0.005 0.000 1.170 19 L HN 0.087 nan 8.230 nan 0.000 0.442 20 V N 5.619 125.557 119.914 0.039 0.000 2.334 20 V HA 0.231 4.351 4.120 0.001 0.000 0.281 20 V C -0.105 176.059 176.094 0.117 0.000 1.016 20 V CA -0.621 61.718 62.300 0.065 0.000 0.832 20 V CB 0.940 32.793 31.823 0.049 0.000 0.999 20 V HN 0.731 nan 8.190 nan 0.000 0.439 21 H N 3.732 122.806 119.070 0.007 0.000 2.705 21 H HA 0.446 5.002 4.556 0.000 0.000 0.291 21 H C -0.346 175.002 175.328 0.033 0.000 1.085 21 H CA -0.395 55.660 56.048 0.013 0.000 1.357 21 H CB 0.782 30.547 29.762 0.005 0.000 1.419 21 H HN 0.644 nan 8.280 nan 0.000 0.462 22 S N 6.181 122.017 115.700 0.227 0.000 2.454 22 S HA 0.359 4.829 4.470 0.001 0.000 0.306 22 S C -0.058 174.632 174.600 0.149 0.000 1.100 22 S CA -0.753 57.505 58.200 0.096 0.000 1.087 22 S CB 0.964 64.228 63.200 0.106 0.000 1.019 22 S HN 0.578 nan 8.310 nan 0.000 0.480 23 I N 2.896 123.482 120.570 0.025 0.000 2.502 23 I HA 0.290 4.460 4.170 0.001 0.000 0.276 23 I C 0.282 176.388 176.117 -0.020 0.000 1.057 23 I CA -0.080 61.268 61.300 0.081 0.000 1.163 23 I CB 1.229 39.227 38.000 -0.004 0.000 1.288 23 I HN 0.489 nan 8.210 nan 0.000 0.479 24 T N 3.437 117.976 114.554 -0.025 0.000 2.807 24 T HA 0.405 4.755 4.350 0.001 0.000 0.277 24 T C -0.315 174.312 174.700 -0.121 0.000 1.006 24 T CA -0.632 61.437 62.100 -0.051 0.000 1.006 24 T CB 1.390 70.267 68.868 0.015 0.000 1.274 24 T HN 0.673 nan 8.240 nan 0.000 0.569 25 N N 1.296 119.956 118.700 -0.068 0.000 2.467 25 N HA 0.156 4.897 4.740 0.001 0.000 0.262 25 N C 0.659 176.139 175.510 -0.050 0.000 1.234 25 N CA -0.416 52.591 53.050 -0.070 0.000 0.952 25 N CB 0.292 38.759 38.487 -0.033 0.000 1.158 25 N HN 0.607 nan 8.380 nan 0.000 0.463 26 N N 0.758 119.428 118.700 -0.051 0.000 2.449 26 N HA -0.062 4.678 4.740 0.001 0.000 0.191 26 N C 0.084 175.605 175.510 0.018 0.000 1.161 26 N CA 0.209 53.251 53.050 -0.014 0.000 0.863 26 N CB -0.186 38.291 38.487 -0.017 0.000 0.980 26 N HN 0.407 nan 8.380 nan 0.000 0.458 27 V N 0.067 119.992 119.914 0.018 0.000 3.354 27 V HA 0.013 4.133 4.120 0.001 0.000 0.258 27 V C 1.771 177.896 176.094 0.051 0.000 1.159 27 V CA 1.025 63.340 62.300 0.026 0.000 1.125 27 V CB 0.217 32.049 31.823 0.014 0.000 0.774 27 V HN 0.436 nan 8.190 nan 0.000 0.464 28 V N -3.103 116.855 119.914 0.075 0.000 3.346 28 V HA 0.124 4.245 4.120 0.001 0.000 0.309 28 V C 1.963 178.152 176.094 0.159 0.000 1.457 28 V CA 0.816 63.200 62.300 0.140 0.000 1.069 28 V CB -0.420 31.493 31.823 0.151 0.000 0.944 28 V HN 0.476 nan 8.190 nan 0.000 0.449 29 T N -1.232 113.395 114.554 0.123 0.000 2.607 29 T HA -0.311 4.039 4.350 0.001 0.000 0.267 29 T C 1.895 176.678 174.700 0.138 0.000 1.049 29 T CA 2.338 64.519 62.100 0.136 0.000 1.162 29 T CB -0.928 68.033 68.868 0.154 0.000 0.863 29 T HN 0.554 nan 8.240 nan 0.000 0.424 30 N N 0.361 119.145 118.700 0.139 0.000 2.120 30 N HA -0.130 4.610 4.740 0.001 0.000 0.188 30 N C 1.803 177.420 175.510 0.177 0.000 1.024 30 N CA 1.322 54.452 53.050 0.133 0.000 0.852 30 N CB -0.390 38.168 38.487 0.118 0.000 1.003 30 N HN 0.403 nan 8.380 nan 0.000 0.424 31 F N 2.017 121.991 119.950 0.041 0.000 2.134 31 F HA -0.078 4.449 4.527 0.000 0.000 0.299 31 F C 2.420 178.250 175.800 0.050 0.000 1.097 31 F CA 1.358 59.383 58.000 0.040 0.000 1.264 31 F CB -0.867 38.159 39.000 0.043 0.000 1.001 31 F HN -0.027 nan 8.300 nan 0.000 0.479 32 T N 0.513 115.093 114.554 0.043 0.000 2.708 32 T HA -0.177 4.173 4.350 0.001 0.000 0.266 32 T C 2.240 176.903 174.700 -0.061 0.000 1.037 32 T CA 1.537 63.606 62.100 -0.051 0.000 1.146 32 T CB -0.852 68.041 68.868 0.042 0.000 0.865 32 T HN 0.337 nan 8.240 nan 0.000 0.435 33 A N 2.314 125.134 122.820 -0.000 0.000 1.877 33 A HA -0.155 4.166 4.320 0.001 0.000 0.216 33 A C 2.288 179.853 177.584 -0.031 0.000 1.186 33 A CA 1.518 53.555 52.037 0.001 0.000 0.620 33 A CB -0.638 18.380 19.000 0.030 0.000 0.822 33 A HN 0.381 nan 8.150 nan 0.000 0.443 34 N N 0.015 118.691 118.700 -0.040 0.000 2.188 34 N HA -0.105 4.636 4.740 0.001 0.000 0.184 34 N C 1.842 177.280 175.510 -0.121 0.000 1.018 34 N CA 1.378 54.396 53.050 -0.053 0.000 0.858 34 N CB -0.654 37.831 38.487 -0.003 0.000 0.989 34 N HN 0.488 nan 8.380 nan 0.000 0.426 35 G N 1.214 109.866 108.800 -0.247 0.000 2.402 35 G HA2 -0.138 3.822 3.960 0.001 0.000 0.216 35 G HA3 -0.138 3.822 3.960 0.001 0.000 0.216 35 G C 1.725 176.560 174.900 -0.108 0.000 1.162 35 G CA 0.256 45.200 45.100 -0.261 0.000 0.777 35 G HN 0.212 nan 8.290 nan 0.000 0.539 36 L N -0.183 120.994 121.223 -0.077 0.000 2.056 36 L HA 0.046 4.386 4.340 0.001 0.000 0.207 36 L C 2.900 179.757 176.870 -0.022 0.000 1.078 36 L CA 0.423 55.248 54.840 -0.025 0.000 0.749 36 L CB -0.334 41.718 42.059 -0.012 0.000 0.901 36 L HN 0.186 nan 8.230 nan 0.000 0.433 37 L N -0.463 120.742 121.223 -0.030 0.000 2.017 37 L HA -0.208 4.132 4.340 0.001 0.000 0.208 37 L C 2.909 179.765 176.870 -0.025 0.000 1.073 37 L CA 1.228 56.054 54.840 -0.023 0.000 0.745 37 L CB -0.721 41.326 42.059 -0.021 0.000 0.894 37 L HN 0.242 nan 8.230 nan 0.000 0.432 38 A N 0.070 122.870 122.820 -0.034 0.000 1.883 38 A HA -0.270 4.051 4.320 0.001 0.000 0.217 38 A C 2.215 179.788 177.584 -0.018 0.000 1.186 38 A CA 2.014 54.032 52.037 -0.031 0.000 0.624 38 A CB -0.842 18.129 19.000 -0.049 0.000 0.822 38 A HN 0.355 nan 8.150 nan 0.000 0.444 39 L N -1.197 120.022 121.223 -0.008 0.000 2.079 39 L HA 0.084 4.424 4.340 0.001 0.000 0.210 39 L C 1.621 178.489 176.870 -0.004 0.000 1.081 39 L CA 2.448 57.298 54.840 0.017 0.000 0.752 39 L CB -0.300 41.792 42.059 0.055 0.000 0.896 39 L HN 0.865 nan 8.230 nan 0.000 0.433 40 G N -2.636 106.154 108.800 -0.016 0.000 2.183 40 G HA2 0.003 3.963 3.960 0.001 0.000 0.168 40 G HA3 0.003 3.963 3.960 0.001 0.000 0.168 40 G C 0.298 175.180 174.900 -0.030 0.000 1.008 40 G CA 0.074 45.158 45.100 -0.027 0.000 0.677 40 G HN 0.793 nan 8.290 nan 0.000 0.498 41 A N -0.094 122.713 122.820 -0.021 0.000 2.248 41 A HA 0.868 5.188 4.320 0.001 0.000 0.316 41 A C 0.518 178.095 177.584 -0.010 0.000 1.101 41 A CA 0.273 52.300 52.037 -0.017 0.000 0.875 41 A CB 1.001 19.996 19.000 -0.008 0.000 1.207 41 A HN 0.957 nan 8.150 nan 0.000 0.504 42 S N 2.540 118.236 115.700 -0.005 0.000 2.528 42 S HA 0.472 4.942 4.470 0.001 0.000 0.303 42 S C -2.697 171.903 174.600 0.000 0.000 1.123 42 S CA -0.957 57.240 58.200 -0.006 0.000 1.138 42 S CB 0.792 63.986 63.200 -0.008 0.000 0.984 42 S HN 0.589 nan 8.310 nan 0.000 0.474 43 P HA 0.338 nan 4.420 nan 0.000 0.285 43 P C -0.854 176.448 177.300 0.004 0.000 1.259 43 P CA -0.413 62.696 63.100 0.014 0.000 0.794 43 P CB 1.482 33.190 31.700 0.013 0.000 0.940 44 V N 5.048 124.972 119.914 0.017 0.000 2.623 44 V HA 0.487 4.608 4.120 0.001 0.000 0.304 44 V C -1.095 175.014 176.094 0.024 0.000 1.054 44 V CA -0.790 61.492 62.300 -0.030 0.000 0.882 44 V CB 1.883 33.641 31.823 -0.109 0.000 1.002 44 V HN 0.366 nan 8.190 nan 0.000 0.424 45 M N 6.292 125.874 119.600 -0.031 0.000 2.114 45 M HA 0.842 5.323 4.480 0.001 0.000 0.332 45 M C -0.313 175.796 176.300 -0.319 0.000 1.014 45 M CA -0.049 55.230 55.300 -0.034 0.000 0.956 45 M CB 1.545 34.144 32.600 -0.002 0.000 1.551 45 M HN 0.842 nan 8.290 nan 0.000 0.427 46 A N 3.278 125.945 122.820 -0.254 0.000 2.459 46 A HA 0.704 5.024 4.320 0.001 0.000 0.296 46 A C -1.116 176.443 177.584 -0.041 0.000 1.039 46 A CA -0.571 51.272 52.037 -0.323 0.000 0.698 46 A CB 0.663 19.532 19.000 -0.218 0.000 1.261 46 A HN 0.913 nan 8.150 nan 0.000 0.405 47 Y N 1.440 121.796 120.300 0.095 0.000 2.452 47 Y HA 0.441 4.991 4.550 -0.000 0.000 0.262 47 Y C 1.545 177.480 175.900 0.058 0.000 1.089 47 Y CA -0.019 58.128 58.100 0.079 0.000 1.262 47 Y CB 0.377 38.869 38.460 0.054 0.000 1.236 47 Y HN 0.743 nan 8.280 nan 0.000 0.512 48 A N 2.690 125.596 122.820 0.144 0.000 2.520 48 A HA 0.030 4.350 4.320 0.001 0.000 0.245 48 A C 1.433 179.065 177.584 0.080 0.000 1.072 48 A CA -0.171 51.922 52.037 0.094 0.000 0.761 48 A CB 0.249 19.275 19.000 0.043 0.000 1.004 48 A HN 0.607 nan 8.150 nan 0.000 0.499 49 K N 1.706 122.149 120.400 0.071 0.000 2.280 49 K HA -0.152 4.169 4.320 0.001 0.000 0.202 49 K C 0.604 177.230 176.600 0.042 0.000 1.047 49 K CA 1.839 58.161 56.287 0.058 0.000 0.942 49 K CB -0.042 32.487 32.500 0.050 0.000 0.739 49 K HN 0.624 nan 8.250 nan 0.000 0.457 50 E N 1.326 121.546 120.200 0.034 0.000 2.338 50 E HA -0.159 4.192 4.350 0.001 0.000 0.197 50 E C 1.204 177.811 176.600 0.012 0.000 1.007 50 E CA 1.468 57.881 56.400 0.020 0.000 0.849 50 E CB 0.156 29.864 29.700 0.014 0.000 0.774 50 E HN 0.801 nan 8.360 nan 0.000 0.506 51 E N -1.227 118.982 120.200 0.015 0.000 2.665 51 E HA -0.008 4.342 4.350 0.001 0.000 0.225 51 E C 1.432 178.038 176.600 0.010 0.000 0.922 51 E CA 0.464 56.862 56.400 -0.003 0.000 1.242 51 E CB 0.029 29.710 29.700 -0.032 0.000 1.197 51 E HN 0.133 nan 8.360 nan 0.000 0.581 52 V N -0.701 119.249 119.914 0.060 0.000 2.490 52 V HA -0.053 4.068 4.120 0.001 0.000 0.250 52 V C 2.474 178.640 176.094 0.119 0.000 1.061 52 V CA 1.540 63.924 62.300 0.140 0.000 1.064 52 V CB -0.730 31.200 31.823 0.178 0.000 0.670 52 V HN 0.327 nan 8.190 nan 0.000 0.461 53 A N 0.834 123.691 122.820 0.062 0.000 1.877 53 A HA -0.201 4.119 4.320 0.001 0.000 0.216 53 A C 1.962 179.544 177.584 -0.003 0.000 1.186 53 A CA 1.976 54.038 52.037 0.042 0.000 0.620 53 A CB -0.822 18.201 19.000 0.038 0.000 0.822 53 A HN 0.551 nan 8.150 nan 0.000 0.443 54 D N -1.085 119.302 120.400 -0.021 0.000 2.144 54 D HA -0.118 4.522 4.640 0.001 0.000 0.199 54 D C 1.788 178.036 176.300 -0.087 0.000 0.984 54 D CA 1.510 55.472 54.000 -0.062 0.000 0.834 54 D CB -0.271 40.499 40.800 -0.050 0.000 0.955 54 D HN 0.396 nan 8.370 nan 0.000 0.465 55 M N 0.665 120.214 119.600 -0.086 0.000 2.193 55 M HA 0.070 4.550 4.480 0.001 0.000 0.265 55 M C 1.901 178.156 176.300 -0.074 0.000 1.071 55 M CA 1.005 56.200 55.300 -0.176 0.000 1.140 55 M CB -0.233 32.120 32.600 -0.412 0.000 1.369 55 M HN -0.032 nan 8.290 nan 0.000 0.423 56 A N 0.719 123.607 122.820 0.113 0.000 1.930 56 A HA -0.192 4.128 4.320 0.001 0.000 0.217 56 A C 2.098 179.692 177.584 0.016 0.000 1.175 56 A CA 1.905 54.061 52.037 0.198 0.000 0.627 56 A CB -0.944 18.166 19.000 0.183 0.000 0.815 56 A HN 0.676 nan 8.150 nan 0.000 0.443 57 K N 0.686 121.016 120.400 -0.117 0.000 2.209 57 K HA -0.108 4.212 4.320 0.001 0.000 0.204 57 K C 1.557 178.034 176.600 -0.205 0.000 1.048 57 K CA 1.853 57.937 56.287 -0.338 0.000 0.940 57 K CB -0.587 31.467 32.500 -0.744 0.000 0.729 57 K HN 0.693 nan 8.250 nan 0.000 0.451 58 I N -2.374 118.123 120.570 -0.122 0.000 3.956 58 I HA 0.308 4.479 4.170 0.001 0.000 0.333 58 I C 0.772 176.868 176.117 -0.036 0.000 1.302 58 I CA -0.746 60.509 61.300 -0.075 0.000 1.122 58 I CB 0.326 38.281 38.000 -0.075 0.000 1.013 58 I HN 0.024 nan 8.210 nan 0.000 0.405 59 A N 1.369 124.181 122.820 -0.012 0.000 2.313 59 A HA 0.583 4.904 4.320 0.001 0.000 0.261 59 A C 1.399 178.995 177.584 0.021 0.000 1.090 59 A CA 0.247 52.295 52.037 0.020 0.000 0.807 59 A CB 0.356 19.406 19.000 0.084 0.000 1.055 59 A HN 0.396 nan 8.150 nan 0.000 0.492 60 G N -0.879 107.935 108.800 0.022 0.000 2.603 60 G HA2 0.466 4.426 3.960 0.001 0.000 0.214 60 G HA3 0.466 4.426 3.960 0.001 0.000 0.214 60 G C 0.400 175.314 174.900 0.024 0.000 1.140 60 G CA 1.140 46.248 45.100 0.013 0.000 0.800 60 G HN 1.700 nan 8.290 nan 0.000 0.533 61 A N -0.750 122.092 122.820 0.038 0.000 2.594 61 A HA 0.638 4.958 4.320 0.001 0.000 0.296 61 A C -1.829 175.780 177.584 0.043 0.000 1.061 61 A CA -0.485 51.573 52.037 0.036 0.000 0.689 61 A CB 1.122 20.142 19.000 0.034 0.000 1.280 61 A HN 0.242 nan 8.150 nan 0.000 0.406 62 L N 2.330 123.562 121.223 0.015 0.000 2.333 62 L HA 0.757 5.097 4.340 0.001 0.000 0.280 62 L C -1.485 175.356 176.870 -0.049 0.000 1.004 62 L CA -0.751 54.070 54.840 -0.032 0.000 0.820 62 L CB 1.659 43.687 42.059 -0.051 0.000 1.247 62 L HN 0.547 nan 8.230 nan 0.000 0.416 63 V N 6.120 125.993 119.914 -0.069 0.000 2.444 63 V HA 0.442 4.562 4.120 0.001 0.000 0.294 63 V C -0.119 175.931 176.094 -0.075 0.000 1.022 63 V CA -0.501 61.767 62.300 -0.052 0.000 0.850 63 V CB 1.908 33.718 31.823 -0.023 0.000 0.992 63 V HN 0.581 nan 8.190 nan 0.000 0.426 64 L N 4.905 126.087 121.223 -0.068 0.000 2.307 64 L HA 0.652 4.992 4.340 0.001 0.000 0.284 64 L C -0.144 176.691 176.870 -0.058 0.000 1.023 64 L CA -0.320 54.477 54.840 -0.070 0.000 0.810 64 L CB 1.562 43.579 42.059 -0.071 0.000 1.231 64 L HN 0.582 nan 8.230 nan 0.000 0.423 65 N N 3.949 122.614 118.700 -0.059 0.000 2.480 65 N HA 0.295 5.035 4.740 0.001 0.000 0.289 65 N C -0.072 175.398 175.510 -0.067 0.000 1.073 65 N CA -0.499 52.519 53.050 -0.053 0.000 0.885 65 N CB 2.140 40.606 38.487 -0.035 0.000 1.421 65 N HN 0.724 nan 8.380 nan 0.000 0.503 66 I N 0.951 121.477 120.570 -0.073 0.000 3.812 66 I HA 0.359 4.529 4.170 0.001 0.000 0.319 66 I C 1.553 177.629 176.117 -0.067 0.000 1.353 66 I CA -0.415 60.832 61.300 -0.088 0.000 1.170 66 I CB -0.141 37.784 38.000 -0.125 0.000 1.057 66 I HN 0.429 nan 8.210 nan 0.000 0.411 67 G N 2.314 111.085 108.800 -0.049 0.000 2.505 67 G HA2 -0.285 3.675 3.960 0.001 0.000 0.220 67 G HA3 -0.285 3.675 3.960 0.001 0.000 0.220 67 G C 1.099 175.986 174.900 -0.022 0.000 1.145 67 G CA 1.596 46.678 45.100 -0.030 0.000 0.761 67 G HN 0.602 nan 8.290 nan 0.000 0.571 68 T N -1.374 113.163 114.554 -0.030 0.000 3.624 68 T HA 0.547 4.897 4.350 0.001 0.000 0.244 68 T C 0.369 175.065 174.700 -0.007 0.000 1.063 68 T CA -0.645 61.448 62.100 -0.012 0.000 1.252 68 T CB -0.210 68.645 68.868 -0.022 0.000 1.021 68 T HN 0.466 nan 8.240 nan 0.000 0.590 69 L N 0.235 121.459 121.223 0.002 0.000 2.482 69 L HA 0.723 5.064 4.340 0.001 0.000 0.273 69 L C -0.005 176.950 176.870 0.141 0.000 1.228 69 L CA -0.398 54.452 54.840 0.017 0.000 0.827 69 L CB 0.396 42.408 42.059 -0.079 0.000 1.099 69 L HN 0.470 nan 8.230 nan 0.000 0.494 70 S N 0.284 116.069 115.700 0.142 0.000 2.618 70 S HA 0.321 4.791 4.470 0.001 0.000 0.277 70 S C 0.281 175.020 174.600 0.232 0.000 1.138 70 S CA -0.472 57.843 58.200 0.193 0.000 0.844 70 S CB 1.829 65.078 63.200 0.081 0.000 1.127 70 S HN 0.847 nan 8.310 nan 0.000 0.474 71 K N 0.659 121.202 120.400 0.239 0.000 2.097 71 K HA -0.106 4.214 4.320 0.001 0.000 0.206 71 K C 1.489 178.155 176.600 0.109 0.000 1.049 71 K CA 2.050 58.462 56.287 0.208 0.000 0.933 71 K CB -0.343 32.236 32.500 0.132 0.000 0.717 71 K HN 0.672 nan 8.250 nan 0.000 0.442 72 E N 0.122 120.369 120.200 0.078 0.000 2.051 72 E HA -0.170 4.180 4.350 0.001 0.000 0.192 72 E C 2.043 178.672 176.600 0.049 0.000 0.991 72 E CA 1.731 58.165 56.400 0.057 0.000 0.799 72 E CB -0.187 29.543 29.700 0.049 0.000 0.748 72 E HN 0.477 nan 8.360 nan 0.000 0.449 73 S N -0.041 115.681 115.700 0.038 0.000 2.402 73 S HA -0.104 4.366 4.470 0.001 0.000 0.229 73 S C 2.148 176.748 174.600 0.001 0.000 1.021 73 S CA 0.950 59.156 58.200 0.010 0.000 0.974 73 S CB -0.474 62.703 63.200 -0.038 0.000 0.800 73 S HN 0.080 nan 8.310 nan 0.000 0.484 74 V N 2.203 122.120 119.914 0.004 0.000 2.343 74 V HA -0.147 3.974 4.120 0.001 0.000 0.247 74 V C 2.772 178.865 176.094 -0.002 0.000 1.051 74 V CA 2.125 64.412 62.300 -0.023 0.000 1.036 74 V CB -0.839 30.960 31.823 -0.040 0.000 0.654 74 V HN 0.558 nan 8.190 nan 0.000 0.451 75 E N 0.265 120.478 120.200 0.022 0.000 2.058 75 E HA -0.225 4.125 4.350 0.001 0.000 0.194 75 E C 2.341 178.956 176.600 0.026 0.000 0.997 75 E CA 1.409 57.825 56.400 0.026 0.000 0.801 75 E CB -0.348 29.375 29.700 0.037 0.000 0.746 75 E HN 0.598 nan 8.360 nan 0.000 0.450 76 A N 0.995 123.836 122.820 0.034 0.000 1.933 76 A HA -0.193 4.127 4.320 0.001 0.000 0.218 76 A C 2.152 179.753 177.584 0.028 0.000 1.175 76 A CA 1.394 53.459 52.037 0.047 0.000 0.628 76 A CB -0.461 18.585 19.000 0.077 0.000 0.814 76 A HN 0.152 nan 8.150 nan 0.000 0.444 77 M N -0.806 118.796 119.600 0.004 0.000 2.117 77 M HA -0.082 4.398 4.480 0.001 0.000 0.262 77 M C 2.022 178.311 176.300 -0.019 0.000 1.065 77 M CA 1.501 56.787 55.300 -0.024 0.000 1.114 77 M CB -0.511 32.063 32.600 -0.043 0.000 1.361 77 M HN 0.376 nan 8.290 nan 0.000 0.408 78 I N 0.016 120.581 120.570 -0.009 0.000 2.353 78 I HA -0.231 3.940 4.170 0.001 0.000 0.248 78 I C 2.237 178.360 176.117 0.010 0.000 1.119 78 I CA 1.048 62.346 61.300 -0.004 0.000 1.417 78 I CB -0.237 37.761 38.000 -0.003 0.000 1.078 78 I HN 0.233 nan 8.210 nan 0.000 0.421 79 I N 0.849 121.430 120.570 0.019 0.000 2.179 79 I HA -0.276 3.894 4.170 0.001 0.000 0.242 79 I C 2.800 178.939 176.117 0.037 0.000 1.088 79 I CA 1.390 62.709 61.300 0.031 0.000 1.357 79 I CB -0.398 37.625 38.000 0.038 0.000 1.051 79 I HN 0.169 nan 8.210 nan 0.000 0.409 80 A N 0.776 123.615 122.820 0.033 0.000 1.898 80 A HA -0.109 4.211 4.320 0.001 0.000 0.216 80 A C 2.426 180.022 177.584 0.020 0.000 1.181 80 A CA 1.810 53.868 52.037 0.035 0.000 0.620 80 A CB -1.401 17.599 19.000 -0.000 0.000 0.819 80 A HN 0.459 nan 8.150 nan 0.000 0.442 81 G N -0.301 108.500 108.800 0.001 0.000 2.422 81 G HA2 -0.219 3.742 3.960 0.001 0.000 0.218 81 G HA3 -0.219 3.742 3.960 0.001 0.000 0.218 81 G C 1.674 176.587 174.900 0.022 0.000 1.146 81 G CA 1.071 46.172 45.100 0.001 0.000 0.769 81 G HN 0.575 nan 8.290 nan 0.000 0.547 82 K N 0.363 120.780 120.400 0.027 0.000 2.057 82 K HA -0.018 4.303 4.320 0.001 0.000 0.206 82 K C 2.807 179.447 176.600 0.067 0.000 1.050 82 K CA 1.126 57.434 56.287 0.036 0.000 0.935 82 K CB -0.243 32.275 32.500 0.029 0.000 0.715 82 K HN 0.285 nan 8.250 nan 0.000 0.439 83 S N 0.840 116.593 115.700 0.088 0.000 2.368 83 S HA -0.161 4.309 4.470 0.001 0.000 0.225 83 S C 2.097 176.826 174.600 0.214 0.000 1.030 83 S CA 1.283 59.579 58.200 0.161 0.000 0.999 83 S CB -0.198 63.064 63.200 0.103 0.000 0.844 83 S HN 0.369 nan 8.310 nan 0.000 0.459 84 A N 2.187 125.076 122.820 0.115 0.000 1.883 84 A HA -0.146 4.174 4.320 0.001 0.000 0.217 84 A C 2.028 179.671 177.584 0.099 0.000 1.186 84 A CA 1.928 54.025 52.037 0.100 0.000 0.624 84 A CB -1.034 17.995 19.000 0.050 0.000 0.822 84 A HN 0.617 nan 8.150 nan 0.000 0.444 85 N N -0.303 118.436 118.700 0.064 0.000 2.104 85 N HA -0.173 4.568 4.740 0.001 0.000 0.190 85 N C 1.694 177.217 175.510 0.021 0.000 1.024 85 N CA 1.679 54.749 53.050 0.034 0.000 0.853 85 N CB -0.410 38.087 38.487 0.017 0.000 1.008 85 N HN 0.658 nan 8.380 nan 0.000 0.424 86 E N 0.260 120.476 120.200 0.026 0.000 2.204 86 E HA -0.117 4.233 4.350 0.001 0.000 0.194 86 E C 0.643 177.114 176.600 -0.215 0.000 0.989 86 E CA 1.311 57.658 56.400 -0.088 0.000 0.824 86 E CB -0.092 29.546 29.700 -0.105 0.000 0.756 86 E HN 0.517 nan 8.360 nan 0.000 0.477 87 H N -1.864 117.209 119.070 0.005 0.000 2.549 87 H HA 0.389 4.945 4.556 0.000 0.000 0.279 87 H C 0.944 176.273 175.328 0.002 0.000 1.018 87 H CA 0.500 56.551 56.048 0.004 0.000 1.175 87 H CB 1.042 30.809 29.762 0.008 0.000 1.485 87 H HN 0.255 nan 8.280 nan 0.000 0.543 88 G N 0.539 109.383 108.800 0.074 0.000 2.148 88 G HA2 -0.291 3.669 3.960 0.001 0.000 0.254 88 G HA3 -0.291 3.669 3.960 0.001 0.000 0.254 88 G C -0.003 174.925 174.900 0.046 0.000 0.981 88 G CA 0.340 45.466 45.100 0.043 0.000 0.670 88 G HN 0.248 nan 8.290 nan 0.000 0.528 89 V N 3.208 123.160 119.914 0.064 0.000 2.427 89 V HA 0.369 4.489 4.120 0.001 0.000 0.268 89 V C -0.942 175.170 176.094 0.031 0.000 1.046 89 V CA -1.265 61.063 62.300 0.046 0.000 0.970 89 V CB 1.121 32.976 31.823 0.054 0.000 1.001 89 V HN 0.288 nan 8.190 nan 0.000 0.476 90 P HA 0.106 nan 4.420 nan 0.000 0.265 90 P C -0.744 176.560 177.300 0.007 0.000 1.193 90 P CA 0.160 63.267 63.100 0.011 0.000 0.765 90 P CB 1.033 32.740 31.700 0.012 0.000 0.823 91 V N 4.674 124.587 119.914 -0.002 0.000 2.495 91 V HA 0.391 4.511 4.120 0.001 0.000 0.298 91 V C 0.386 176.470 176.094 -0.017 0.000 1.031 91 V CA -0.668 61.625 62.300 -0.012 0.000 0.871 91 V CB 1.674 33.487 31.823 -0.016 0.000 0.988 91 V HN 0.379 nan 8.190 nan 0.000 0.432 92 I N 5.381 125.937 120.570 -0.023 0.000 2.433 92 I HA 0.518 4.689 4.170 0.001 0.000 0.292 92 I C -0.531 175.565 176.117 -0.035 0.000 1.001 92 I CA -0.728 60.556 61.300 -0.026 0.000 1.119 92 I CB 1.684 39.671 38.000 -0.022 0.000 1.289 92 I HN 0.486 nan 8.210 nan 0.000 0.438 93 L N 5.686 126.887 121.223 -0.036 0.000 2.329 93 L HA 0.600 4.941 4.340 0.001 0.000 0.279 93 L C -0.724 176.122 176.870 -0.040 0.000 1.014 93 L CA 0.140 54.956 54.840 -0.041 0.000 0.814 93 L CB 1.545 43.580 42.059 -0.041 0.000 1.257 93 L HN 0.477 nan 8.230 nan 0.000 0.424 94 D N 6.008 126.383 120.400 -0.043 0.000 2.446 94 D HA 0.356 4.997 4.640 0.001 0.000 0.251 94 D C -2.438 173.836 176.300 -0.043 0.000 1.137 94 D CA -1.684 52.293 54.000 -0.039 0.000 0.890 94 D CB 2.002 42.781 40.800 -0.035 0.000 1.071 94 D HN 0.381 nan 8.370 nan 0.000 0.528 95 P HA 0.039 nan 4.420 nan 0.000 0.228 95 P C 0.127 177.401 177.300 -0.044 0.000 1.748 95 P CA -0.332 62.739 63.100 -0.048 0.000 0.909 95 P CB -0.100 31.576 31.700 -0.040 0.000 1.882 96 V N 1.274 121.163 119.914 -0.041 0.000 2.555 96 V HA 0.053 4.174 4.120 0.001 0.000 0.299 96 V C 1.863 177.932 176.094 -0.042 0.000 1.012 96 V CA 1.759 64.039 62.300 -0.033 0.000 1.180 96 V CB -1.063 30.744 31.823 -0.026 0.000 0.887 96 V HN 0.729 nan 8.190 nan 0.000 0.476 97 G N 3.690 112.467 108.800 -0.039 0.000 2.148 97 G HA2 -0.123 3.837 3.960 0.001 0.000 0.254 97 G HA3 -0.123 3.837 3.960 0.001 0.000 0.254 97 G C 0.416 175.265 174.900 -0.084 0.000 0.981 97 G CA 0.144 45.212 45.100 -0.053 0.000 0.670 97 G HN 1.713 nan 8.290 nan 0.000 0.528 98 A N -0.446 122.327 122.820 -0.078 0.000 2.548 98 A HA 0.627 4.947 4.320 0.001 0.000 0.247 98 A C 1.987 179.454 177.584 -0.195 0.000 1.067 98 A CA 2.085 54.066 52.037 -0.093 0.000 0.757 98 A CB -0.022 18.953 19.000 -0.040 0.000 0.996 98 A HN 2.398 nan 8.150 nan 0.000 0.504 99 G N 1.079 109.696 108.800 -0.305 0.000 2.279 99 G HA2 -0.027 3.933 3.960 0.001 0.000 0.223 99 G HA3 -0.027 3.933 3.960 0.001 0.000 0.223 99 G C 1.302 175.916 174.900 -0.477 0.000 1.015 99 G CA 0.945 45.564 45.100 -0.802 0.000 0.621 99 G HN 1.875 nan 8.290 nan 0.000 0.506 100 A N -0.115 122.554 122.820 -0.251 0.000 1.898 100 A HA 0.473 4.793 4.320 0.001 0.000 0.216 100 A C 1.584 179.122 177.584 -0.078 0.000 1.181 100 A CA 2.699 54.657 52.037 -0.133 0.000 0.620 100 A CB -0.419 18.535 19.000 -0.077 0.000 0.819 100 A HN 1.963 nan 8.150 nan 0.000 0.442 101 T N -5.981 108.540 114.554 -0.055 0.000 2.903 101 T HA 0.554 4.904 4.350 0.001 0.000 0.299 101 T C -2.589 172.122 174.700 0.018 0.000 1.093 101 T CA -1.536 60.567 62.100 0.005 0.000 1.002 101 T CB 1.908 70.813 68.868 0.062 0.000 1.127 101 T HN -0.123 nan 8.240 nan 0.000 0.488 102 P HA 0.004 nan 4.420 nan 0.000 0.217 102 P C 1.162 178.529 177.300 0.111 0.000 1.150 102 P CA 0.406 63.544 63.100 0.064 0.000 0.832 102 P CB -0.076 31.666 31.700 0.069 0.000 0.787 103 F N 0.869 120.806 119.950 -0.022 0.000 2.134 103 F HA -0.157 4.371 4.527 0.002 0.000 0.299 103 F C 2.100 177.886 175.800 -0.023 0.000 1.097 103 F CA 1.510 59.498 58.000 -0.019 0.000 1.264 103 F CB -0.489 38.500 39.000 -0.019 0.000 1.001 103 F HN -0.242 nan 8.300 nan 0.000 0.479 104 R N -0.833 119.596 120.500 -0.118 0.000 2.073 104 R HA -0.090 4.250 4.340 0.001 0.000 0.229 104 R C 2.146 178.342 176.300 -0.173 0.000 1.120 104 R CA 1.797 57.761 56.100 -0.227 0.000 0.967 104 R CB -0.900 29.332 30.300 -0.113 0.000 0.862 104 R HN 0.231 nan 8.270 nan 0.000 0.436 105 T N 1.123 115.620 114.554 -0.096 0.000 2.708 105 T HA -0.118 4.233 4.350 0.001 0.000 0.266 105 T C 1.554 176.216 174.700 -0.062 0.000 1.037 105 T CA 1.202 63.266 62.100 -0.059 0.000 1.146 105 T CB -0.081 68.776 68.868 -0.018 0.000 0.865 105 T HN 0.187 nan 8.240 nan 0.000 0.435 106 E N 1.083 121.247 120.200 -0.060 0.000 2.150 106 E HA 0.007 4.357 4.350 0.001 0.000 0.193 106 E C 2.581 179.118 176.600 -0.106 0.000 0.985 106 E CA 0.626 56.996 56.400 -0.049 0.000 0.814 106 E CB -0.405 29.299 29.700 0.008 0.000 0.752 106 E HN 0.355 nan 8.360 nan 0.000 0.466 107 S N 0.901 116.466 115.700 -0.226 0.000 2.383 107 S HA -0.096 4.375 4.470 0.001 0.000 0.227 107 S C 2.045 176.544 174.600 -0.169 0.000 1.026 107 S CA 0.953 58.991 58.200 -0.269 0.000 0.981 107 S CB -0.098 62.790 63.200 -0.520 0.000 0.818 107 S HN 0.393 nan 8.310 nan 0.000 0.472 108 A N 1.945 124.677 122.820 -0.147 0.000 1.902 108 A HA -0.103 4.217 4.320 0.001 0.000 0.217 108 A C 2.143 179.687 177.584 -0.067 0.000 1.181 108 A CA 1.290 53.268 52.037 -0.097 0.000 0.623 108 A CB -0.431 18.522 19.000 -0.078 0.000 0.818 108 A HN 0.413 nan 8.150 nan 0.000 0.443 109 R N -0.451 120.015 120.500 -0.057 0.000 2.115 109 R HA -0.081 4.259 4.340 0.001 0.000 0.230 109 R C 1.550 177.828 176.300 -0.036 0.000 1.111 109 R CA 1.206 57.284 56.100 -0.038 0.000 0.976 109 R CB -0.314 29.971 30.300 -0.026 0.000 0.870 109 R HN 0.478 nan 8.270 nan 0.000 0.445 110 D N 0.877 121.250 120.400 -0.045 0.000 2.104 110 D HA -0.154 4.487 4.640 0.001 0.000 0.194 110 D C 1.898 178.178 176.300 -0.034 0.000 0.994 110 D CA 1.216 55.195 54.000 -0.035 0.000 0.830 110 D CB -0.118 40.657 40.800 -0.042 0.000 0.959 110 D HN 0.207 nan 8.370 nan 0.000 0.452 111 I N 0.743 121.284 120.570 -0.047 0.000 2.226 111 I HA -0.231 3.939 4.170 0.001 0.000 0.245 111 I C 2.453 178.551 176.117 -0.032 0.000 1.100 111 I CA 0.723 61.999 61.300 -0.042 0.000 1.374 111 I CB -0.152 37.816 38.000 -0.054 0.000 1.057 111 I HN -0.041 nan 8.210 nan 0.000 0.413 112 I N 0.289 120.839 120.570 -0.033 0.000 2.226 112 I HA -0.279 3.891 4.170 0.001 0.000 0.245 112 I C 2.721 178.826 176.117 -0.020 0.000 1.100 112 I CA 1.358 62.642 61.300 -0.026 0.000 1.374 112 I CB -0.392 37.592 38.000 -0.027 0.000 1.057 112 I HN 0.159 nan 8.210 nan 0.000 0.413 113 R N 0.391 120.879 120.500 -0.019 0.000 2.092 113 R HA -0.112 4.229 4.340 0.001 0.000 0.231 113 R C 1.728 178.021 176.300 -0.011 0.000 1.119 113 R CA 0.985 57.076 56.100 -0.014 0.000 0.970 113 R CB -0.044 30.249 30.300 -0.012 0.000 0.864 113 R HN 0.343 nan 8.270 nan 0.000 0.440 114 E N -0.218 119.974 120.200 -0.012 0.000 2.472 114 E HA 0.100 4.450 4.350 0.001 0.000 0.196 114 E C -0.169 176.426 176.600 -0.007 0.000 1.033 114 E CA 0.247 56.642 56.400 -0.008 0.000 0.886 114 E CB 0.999 30.695 29.700 -0.006 0.000 0.944 114 E HN -0.018 nan 8.360 nan 0.000 0.492 115 V N 1.560 121.467 119.914 -0.012 0.000 2.760 115 V HA 0.313 4.433 4.120 0.001 0.000 0.309 115 V C -0.088 175.999 176.094 -0.012 0.000 1.077 115 V CA -0.917 61.377 62.300 -0.010 0.000 0.910 115 V CB 2.505 34.320 31.823 -0.014 0.000 1.008 115 V HN -0.047 nan 8.190 nan 0.000 0.424 116 R N 4.118 124.613 120.500 -0.009 0.000 2.248 116 R HA 0.535 4.876 4.340 0.001 0.000 0.328 116 R C -1.095 175.198 176.300 -0.012 0.000 1.067 116 R CA -0.255 55.839 56.100 -0.010 0.000 0.924 116 R CB 0.513 30.808 30.300 -0.008 0.000 1.013 116 R HN 0.518 nan 8.270 nan 0.000 0.454 117 L N 1.940 123.154 121.223 -0.015 0.000 2.317 117 L HA 0.352 4.692 4.340 0.001 0.000 0.281 117 L C 1.167 178.027 176.870 -0.017 0.000 1.024 117 L CA -0.404 54.426 54.840 -0.017 0.000 0.810 117 L CB 1.797 43.843 42.059 -0.021 0.000 1.240 117 L HN 0.711 nan 8.230 nan 0.000 0.427 118 A N 2.784 125.595 122.820 -0.016 0.000 1.970 118 A HA 0.529 4.849 4.320 0.001 0.000 0.216 118 A C 0.865 178.437 177.584 -0.020 0.000 1.170 118 A CA 1.221 53.248 52.037 -0.017 0.000 0.645 118 A CB -0.007 18.986 19.000 -0.012 0.000 0.816 118 A HN 0.812 nan 8.150 nan 0.000 0.447 119 A N -1.529 121.279 122.820 -0.020 0.000 2.597 119 A HA 0.643 4.964 4.320 0.001 0.000 0.292 119 A C -1.426 176.143 177.584 -0.025 0.000 1.057 119 A CA -0.476 51.548 52.037 -0.022 0.000 0.674 119 A CB 0.490 19.476 19.000 -0.023 0.000 1.278 119 A HN 0.273 nan 8.150 nan 0.000 0.416 120 I N 1.117 121.671 120.570 -0.025 0.000 2.499 120 I HA 0.545 4.716 4.170 0.001 0.000 0.288 120 I C -0.226 175.874 176.117 -0.029 0.000 1.048 120 I CA -0.717 60.566 61.300 -0.028 0.000 1.062 120 I CB 1.925 39.910 38.000 -0.025 0.000 1.238 120 I HN 0.555 nan 8.210 nan 0.000 0.426 121 R N 4.036 124.516 120.500 -0.034 0.000 2.480 121 R HA 0.863 5.203 4.340 0.001 0.000 0.306 121 R C -0.746 175.535 176.300 -0.032 0.000 0.958 121 R CA -0.525 55.552 56.100 -0.038 0.000 0.861 121 R CB 1.877 32.144 30.300 -0.054 0.000 1.171 121 R HN 0.938 nan 8.270 nan 0.000 0.445 122 G N 2.208 110.993 108.800 -0.025 0.000 0.000 122 G HA2 0.132 4.093 3.960 0.001 0.000 0.000 122 G HA3 0.132 4.093 3.960 0.001 0.000 0.000 122 G C -1.352 173.543 174.900 -0.008 0.000 0.000 122 G CA -0.883 44.208 45.100 -0.016 0.000 0.000 122 G HN 0.626 nan 8.290 nan 0.000 0.000 123 N N -0.507 118.193 118.700 -0.000 0.000 2.408 123 N HA 0.533 5.273 4.740 0.001 0.000 0.260 123 N C 1.505 177.019 175.510 0.007 0.000 1.242 123 N CA 0.383 53.436 53.050 0.005 0.000 0.959 123 N CB 1.187 39.680 38.487 0.010 0.000 1.201 123 N HN 0.864 nan 8.380 nan 0.000 0.511 124 A N 0.290 123.114 122.820 0.005 0.000 1.917 124 A HA -0.119 4.201 4.320 0.001 0.000 0.219 124 A C 2.185 179.775 177.584 0.011 0.000 1.182 124 A CA 2.360 54.397 52.037 0.001 0.000 0.633 124 A CB -1.649 17.348 19.000 -0.005 0.000 0.819 124 A HN 0.892 nan 8.150 nan 0.000 0.448 125 A N -0.187 122.654 122.820 0.036 0.000 1.877 125 A HA -0.198 4.122 4.320 0.001 0.000 0.216 125 A C 1.912 179.599 177.584 0.172 0.000 1.186 125 A CA 1.728 53.823 52.037 0.096 0.000 0.620 125 A CB -0.616 18.453 19.000 0.115 0.000 0.822 125 A HN 0.657 nan 8.150 nan 0.000 0.443 126 E N -0.396 119.862 120.200 0.098 0.000 2.110 126 E HA -0.160 4.190 4.350 0.001 0.000 0.193 126 E C 1.860 178.497 176.600 0.061 0.000 0.988 126 E CA 1.094 57.540 56.400 0.076 0.000 0.804 126 E CB -0.229 29.483 29.700 0.020 0.000 0.745 126 E HN 0.525 nan 8.360 nan 0.000 0.458 127 I N 1.183 121.770 120.570 0.028 0.000 2.202 127 I HA -0.195 3.976 4.170 0.001 0.000 0.242 127 I C 2.503 178.613 176.117 -0.011 0.000 1.091 127 I CA 1.095 62.397 61.300 0.003 0.000 1.368 127 I CB -1.452 36.542 38.000 -0.011 0.000 1.058 127 I HN 0.024 nan 8.210 nan 0.000 0.410 128 A N 0.101 122.902 122.820 -0.031 0.000 1.908 128 A HA -0.251 4.069 4.320 0.001 0.000 0.218 128 A C 2.190 179.695 177.584 -0.133 0.000 1.181 128 A CA 1.859 53.831 52.037 -0.108 0.000 0.627 128 A CB -1.094 17.803 19.000 -0.172 0.000 0.818 128 A HN 0.482 nan 8.150 nan 0.000 0.445 129 H N -1.010 118.030 119.070 -0.049 0.000 2.357 129 H HA -0.042 4.515 4.556 0.001 0.000 0.301 129 H C 2.365 177.666 175.328 -0.045 0.000 1.082 129 H CA 1.936 57.956 56.048 -0.046 0.000 1.342 129 H CB -0.133 29.608 29.762 -0.036 0.000 1.389 129 H HN 0.451 nan 8.280 nan 0.000 0.511 130 T N 0.221 114.823 114.554 0.081 0.000 2.746 130 T HA -0.147 4.203 4.350 0.001 0.000 0.267 130 T C 2.212 176.910 174.700 -0.004 0.000 1.039 130 T CA 1.567 63.681 62.100 0.023 0.000 1.142 130 T CB -0.400 68.470 68.868 0.003 0.000 0.866 130 T HN 0.378 nan 8.240 nan 0.000 0.444 131 V N -0.866 119.037 119.914 -0.020 0.000 3.306 131 V HA 0.478 4.599 4.120 0.001 0.000 0.264 131 V C 1.646 177.712 176.094 -0.045 0.000 1.149 131 V CA 0.811 63.091 62.300 -0.034 0.000 1.143 131 V CB -0.892 30.906 31.823 -0.043 0.000 0.767 131 V HN 0.610 nan 8.190 nan 0.000 0.476 132 G N -0.243 108.526 108.800 -0.053 0.000 2.134 132 G HA2 -0.189 3.771 3.960 0.001 0.000 0.209 132 G HA3 -0.189 3.771 3.960 0.001 0.000 0.209 132 G C 0.009 174.836 174.900 -0.122 0.000 0.993 132 G CA -0.139 44.921 45.100 -0.067 0.000 0.669 132 G HN 0.783 nan 8.290 nan 0.000 0.519 133 V N 1.803 121.620 119.914 -0.161 0.000 2.752 133 V HA 0.163 4.284 4.120 0.001 0.000 0.306 133 V C 1.530 177.451 176.094 -0.288 0.000 1.099 133 V CA 1.245 63.409 62.300 -0.227 0.000 1.240 133 V CB 0.531 32.207 31.823 -0.246 0.000 0.887 133 V HN 0.458 nan 8.190 nan 0.000 0.499 134 T N 4.934 119.261 114.554 -0.379 0.000 2.902 134 T HA -0.018 4.332 4.350 0.001 0.000 0.301 134 T C 1.127 175.493 174.700 -0.556 0.000 1.012 134 T CA 0.543 62.352 62.100 -0.485 0.000 1.151 134 T CB 0.327 68.750 68.868 -0.741 0.000 0.946 134 T HN 1.014 nan 8.240 nan 0.000 0.542 135 D N 3.327 123.542 120.400 -0.309 0.000 2.723 135 D HA -0.256 4.385 4.640 0.001 0.000 0.208 135 D C 1.950 178.177 176.300 -0.122 0.000 1.050 135 D CA 2.578 56.496 54.000 -0.137 0.000 0.893 135 D CB -0.142 40.698 40.800 0.066 0.000 1.062 135 D HN 0.848 nan 8.370 nan 0.000 0.478 136 W N 0.324 121.611 121.300 -0.020 0.000 2.359 136 W HA -0.113 4.548 4.660 0.000 0.000 0.275 136 W C 1.842 178.346 176.519 -0.025 0.000 1.217 136 W CA 0.228 57.563 57.345 -0.016 0.000 1.196 136 W CB -1.276 28.178 29.460 -0.010 0.000 1.129 136 W HN 0.177 nan 8.180 nan 0.000 0.566 137 L N 0.453 121.482 121.223 -0.323 0.000 2.341 137 L HA -0.115 4.225 4.340 0.001 0.000 0.214 137 L C 2.606 179.380 176.870 -0.161 0.000 1.115 137 L CA 0.135 54.830 54.840 -0.241 0.000 0.820 137 L CB -0.610 41.174 42.059 -0.459 0.000 0.944 137 L HN -0.214 nan 8.230 nan 0.000 0.452 138 I N 0.655 121.107 120.570 -0.197 0.000 2.236 138 I HA -0.310 3.860 4.170 0.001 0.000 0.249 138 I C 2.401 178.472 176.117 -0.076 0.000 1.102 138 I CA 1.456 62.649 61.300 -0.180 0.000 1.365 138 I CB -1.022 36.827 38.000 -0.251 0.000 1.051 138 I HN 0.335 nan 8.210 nan 0.000 0.420 139 K N 0.864 121.250 120.400 -0.024 0.000 2.160 139 K HA -0.140 4.180 4.320 0.001 0.000 0.206 139 K C 2.040 178.642 176.600 0.003 0.000 1.047 139 K CA 1.349 57.642 56.287 0.011 0.000 0.930 139 K CB -1.238 31.287 32.500 0.041 0.000 0.720 139 K HN 0.455 nan 8.250 nan 0.000 0.450 140 G N 0.999 109.793 108.800 -0.010 0.000 2.564 140 G HA2 -0.128 3.832 3.960 0.001 0.000 0.216 140 G HA3 -0.128 3.832 3.960 0.001 0.000 0.216 140 G C 1.441 176.331 174.900 -0.016 0.000 1.124 140 G CA 0.401 45.495 45.100 -0.010 0.000 0.764 140 G HN 0.179 nan 8.290 nan 0.000 0.550 141 V N 0.219 120.120 119.914 -0.021 0.000 2.992 141 V HA 0.040 4.160 4.120 0.001 0.000 0.250 141 V C 1.157 177.250 176.094 -0.001 0.000 1.090 141 V CA 0.112 62.402 62.300 -0.016 0.000 1.101 141 V CB -0.082 31.726 31.823 -0.025 0.000 0.743 141 V HN 0.253 nan 8.190 nan 0.000 0.468 142 D N 0.333 120.736 120.400 0.005 0.000 2.300 142 D HA 0.296 4.936 4.640 0.001 0.000 0.235 142 D C 0.916 177.221 176.300 0.009 0.000 1.338 142 D CA 1.142 55.149 54.000 0.012 0.000 0.903 142 D CB 0.318 41.128 40.800 0.017 0.000 1.180 142 D HN 0.369 nan 8.370 nan 0.000 0.485 143 A N -0.486 122.340 122.820 0.009 0.000 5.821 143 A HA 0.022 4.342 4.320 0.001 0.000 0.282 143 A C 0.697 178.284 177.584 0.005 0.000 2.032 143 A CA 1.009 53.050 52.037 0.007 0.000 0.715 143 A CB -1.502 17.502 19.000 0.007 0.000 1.178 143 A HN 1.094 nan 8.150 nan 0.000 0.370 144 G N -0.865 107.938 108.800 0.004 0.000 3.598 144 G HA2 0.570 4.531 3.960 0.001 0.000 0.320 144 G HA3 0.570 4.531 3.960 0.001 0.000 0.320 144 G C -0.932 173.972 174.900 0.007 0.000 1.560 144 G CA 1.105 46.207 45.100 0.004 0.000 0.904 144 G HN 0.997 nan 8.290 nan 0.000 0.489 145 E N 0.903 121.107 120.200 0.008 0.000 2.293 145 E HA 0.801 5.151 4.350 0.001 0.000 0.270 145 E C 0.237 176.844 176.600 0.011 0.000 0.879 145 E CA -0.397 56.009 56.400 0.010 0.000 0.756 145 E CB 2.021 31.726 29.700 0.009 0.000 1.208 145 E HN 0.567 nan 8.360 nan 0.000 0.428 146 G N 0.326 109.136 108.800 0.016 0.000 2.921 146 G HA2 0.589 4.549 3.960 0.001 0.000 0.291 146 G HA3 0.589 4.549 3.960 0.001 0.000 0.291 146 G C 0.168 175.081 174.900 0.021 0.000 1.370 146 G CA -0.509 44.602 45.100 0.019 0.000 0.847 146 G HN 1.209 nan 8.290 nan 0.000 0.532 147 G N -2.618 106.196 108.800 0.024 0.000 2.183 147 G HA2 0.395 4.355 3.960 0.001 0.000 0.168 147 G HA3 0.395 4.355 3.960 0.001 0.000 0.168 147 G C 0.906 175.815 174.900 0.015 0.000 1.008 147 G CA 1.136 46.250 45.100 0.022 0.000 0.677 147 G HN 2.361 nan 8.290 nan 0.000 0.498 148 G N 0.411 109.218 108.800 0.012 0.000 4.203 148 G HA2 0.089 4.049 3.960 0.001 0.000 0.197 148 G HA3 0.089 4.049 3.960 0.001 0.000 0.197 148 G C 0.996 175.896 174.900 0.001 0.000 1.112 148 G CA 1.055 46.158 45.100 0.006 0.000 0.856 148 G HN 0.858 nan 8.290 nan 0.000 0.317 149 D N 2.012 122.411 120.400 -0.000 0.000 2.137 149 D HA -0.156 4.484 4.640 0.001 0.000 0.189 149 D C 2.343 178.636 176.300 -0.011 0.000 0.998 149 D CA 1.684 55.679 54.000 -0.007 0.000 0.839 149 D CB -0.599 40.197 40.800 -0.007 0.000 0.962 149 D HN 0.293 nan 8.370 nan 0.000 0.446 150 I N 0.897 121.463 120.570 -0.007 0.000 2.286 150 I HA -0.157 4.013 4.170 0.001 0.000 0.248 150 I C 2.800 178.914 176.117 -0.004 0.000 1.115 150 I CA 0.484 61.779 61.300 -0.008 0.000 1.392 150 I CB -0.848 37.150 38.000 -0.004 0.000 1.065 150 I HN 0.110 nan 8.210 nan 0.000 0.418 151 I N 0.415 120.986 120.570 0.002 0.000 2.226 151 I HA -0.278 3.892 4.170 0.001 0.000 0.245 151 I C 2.732 178.849 176.117 0.000 0.000 1.100 151 I CA 1.201 62.506 61.300 0.007 0.000 1.374 151 I CB -0.332 37.676 38.000 0.012 0.000 1.057 151 I HN 0.185 nan 8.210 nan 0.000 0.413 152 R N 0.088 120.584 120.500 -0.007 0.000 2.115 152 R HA -0.148 4.192 4.340 0.001 0.000 0.230 152 R C 2.252 178.540 176.300 -0.020 0.000 1.111 152 R CA 1.005 57.096 56.100 -0.013 0.000 0.976 152 R CB -0.412 29.878 30.300 -0.016 0.000 0.870 152 R HN 0.247 nan 8.270 nan 0.000 0.445 153 L N 0.957 122.166 121.223 -0.023 0.000 2.017 153 L HA -0.105 4.235 4.340 0.001 0.000 0.208 153 L C 2.242 179.097 176.870 -0.024 0.000 1.073 153 L CA 1.977 56.797 54.840 -0.032 0.000 0.745 153 L CB -0.709 41.328 42.059 -0.036 0.000 0.894 153 L HN 0.091 nan 8.230 nan 0.000 0.432 154 A N -0.960 121.853 122.820 -0.013 0.000 1.865 154 A HA -0.307 4.013 4.320 0.001 0.000 0.217 154 A C 2.358 179.941 177.584 -0.002 0.000 1.191 154 A CA 1.994 54.029 52.037 -0.004 0.000 0.623 154 A CB -0.834 18.172 19.000 0.010 0.000 0.826 154 A HN 0.664 nan 8.150 nan 0.000 0.444 155 Q N -0.840 118.959 119.800 -0.001 0.000 2.119 155 Q HA -0.223 4.118 4.340 0.001 0.000 0.201 155 Q C 2.234 178.224 176.000 -0.016 0.000 0.972 155 Q CA 1.683 57.483 55.803 -0.005 0.000 0.847 155 Q CB -0.135 28.598 28.738 -0.008 0.000 0.903 155 Q HN 0.802 nan 8.270 nan 0.000 0.433 156 Q N -0.619 119.168 119.800 -0.022 0.000 2.119 156 Q HA -0.100 4.240 4.340 0.001 0.000 0.201 156 Q C 1.985 177.968 176.000 -0.029 0.000 0.972 156 Q CA 1.142 56.928 55.803 -0.028 0.000 0.847 156 Q CB -0.053 28.664 28.738 -0.034 0.000 0.903 156 Q HN 0.434 nan 8.270 nan 0.000 0.433 157 A N 0.976 123.779 122.820 -0.028 0.000 1.929 157 A HA -0.029 4.292 4.320 0.001 0.000 0.216 157 A C 2.256 179.827 177.584 -0.022 0.000 1.176 157 A CA 1.355 53.375 52.037 -0.028 0.000 0.628 157 A CB -0.566 18.417 19.000 -0.028 0.000 0.816 157 A HN 0.371 nan 8.150 nan 0.000 0.444 158 A N -0.612 122.199 122.820 -0.016 0.000 1.898 158 A HA -0.179 4.141 4.320 0.001 0.000 0.216 158 A C 2.117 179.691 177.584 -0.017 0.000 1.181 158 A CA 1.599 53.629 52.037 -0.012 0.000 0.620 158 A CB -0.526 18.473 19.000 -0.002 0.000 0.819 158 A HN 0.621 nan 8.150 nan 0.000 0.442 159 Q N -0.648 119.140 119.800 -0.020 0.000 2.084 159 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 159 Q C 2.203 178.189 176.000 -0.022 0.000 0.978 159 Q CA 1.777 57.566 55.803 -0.024 0.000 0.844 159 Q CB -0.165 28.556 28.738 -0.027 0.000 0.898 159 Q HN 0.727 nan 8.270 nan 0.000 0.426 160 K N 0.721 121.107 120.400 -0.023 0.000 2.057 160 K HA -0.116 4.205 4.320 0.001 0.000 0.206 160 K C 1.665 178.252 176.600 -0.021 0.000 1.050 160 K CA 1.026 57.299 56.287 -0.023 0.000 0.935 160 K CB 0.093 32.576 32.500 -0.027 0.000 0.715 160 K HN 0.166 nan 8.250 nan 0.000 0.439 161 L N 0.252 121.462 121.223 -0.021 0.000 2.529 161 L HA 0.080 4.421 4.340 0.001 0.000 0.223 161 L C 0.230 177.090 176.870 -0.018 0.000 1.113 161 L CA -0.093 54.735 54.840 -0.019 0.000 0.861 161 L CB -0.337 41.710 42.059 -0.020 0.000 1.012 161 L HN 0.345 nan 8.230 nan 0.000 0.461 162 N N 0.678 119.367 118.700 -0.017 0.000 2.708 162 N HA -0.187 4.553 4.740 0.001 0.000 0.255 162 N C -0.272 175.228 175.510 -0.016 0.000 1.046 162 N CA 1.038 54.078 53.050 -0.016 0.000 0.715 162 N CB -0.728 37.750 38.487 -0.016 0.000 0.895 162 N HN 0.437 nan 8.380 nan 0.000 0.545 163 T N -1.840 112.704 114.554 -0.016 0.000 2.671 163 T HA 0.609 4.959 4.350 0.001 0.000 0.300 163 T C -1.272 173.420 174.700 -0.013 0.000 1.238 163 T CA -0.089 62.001 62.100 -0.017 0.000 1.020 163 T CB 1.016 69.873 68.868 -0.018 0.000 1.503 163 T HN 0.009 nan 8.240 nan 0.000 0.497 164 V N 2.906 122.811 119.914 -0.015 0.000 2.439 164 V HA 0.522 4.643 4.120 0.001 0.000 0.282 164 V C -0.356 175.733 176.094 -0.008 0.000 1.039 164 V CA -0.685 61.609 62.300 -0.008 0.000 0.913 164 V CB 1.261 33.073 31.823 -0.018 0.000 0.983 164 V HN 0.580 nan 8.190 nan 0.000 0.460 165 I N 4.500 125.070 120.570 0.000 0.000 2.355 165 I HA 0.567 4.737 4.170 0.001 0.000 0.288 165 I C 0.283 176.400 176.117 -0.001 0.000 0.999 165 I CA -0.414 60.884 61.300 -0.004 0.000 1.163 165 I CB 1.424 39.422 38.000 -0.004 0.000 1.316 165 I HN 0.659 nan 8.210 nan 0.000 0.454 166 A N 8.326 131.138 122.820 -0.012 0.000 2.293 166 A HA 0.731 5.051 4.320 0.001 0.000 0.312 166 A C -0.391 177.182 177.584 -0.019 0.000 1.309 166 A CA -0.444 51.583 52.037 -0.017 0.000 0.839 166 A CB 0.406 19.386 19.000 -0.033 0.000 1.155 166 A HN 0.633 nan 8.150 nan 0.000 0.501 167 I N 3.486 124.048 120.570 -0.014 0.000 2.312 167 I HA 0.273 4.444 4.170 0.001 0.000 0.290 167 I C 0.533 176.640 176.117 -0.017 0.000 1.008 167 I CA -0.267 61.025 61.300 -0.014 0.000 1.226 167 I CB 1.782 39.776 38.000 -0.010 0.000 1.371 167 I HN 0.703 nan 8.210 nan 0.000 0.468 168 T N 2.272 116.816 114.554 -0.016 0.000 2.875 168 T HA 0.863 5.213 4.350 0.001 0.000 0.284 168 T C 0.142 174.839 174.700 -0.004 0.000 0.995 168 T CA -0.558 61.534 62.100 -0.012 0.000 1.060 168 T CB 2.238 71.101 68.868 -0.008 0.000 0.967 168 T HN 0.858 nan 8.240 nan 0.000 0.476 169 G N 0.959 109.756 108.800 -0.005 0.000 2.450 169 G HA2 0.268 4.228 3.960 0.001 0.000 0.273 169 G HA3 0.268 4.228 3.960 0.001 0.000 0.273 169 G C 0.257 175.154 174.900 -0.005 0.000 1.221 169 G CA 0.003 45.102 45.100 -0.001 0.000 0.900 169 G HN 0.700 nan 8.290 nan 0.000 0.483 170 E N -1.169 119.028 120.200 -0.005 0.000 2.086 170 E HA -0.084 4.267 4.350 0.001 0.000 0.200 170 E C 0.379 176.977 176.600 -0.005 0.000 1.012 170 E CA 1.584 57.981 56.400 -0.004 0.000 0.812 170 E CB -0.068 29.633 29.700 0.001 0.000 0.743 170 E HN 0.225 nan 8.360 nan 0.000 0.453 171 V N 1.923 121.826 119.914 -0.018 0.000 2.604 171 V HA 0.186 4.306 4.120 0.001 0.000 0.305 171 V C -0.965 175.078 176.094 -0.085 0.000 1.043 171 V CA -0.915 61.343 62.300 -0.070 0.000 0.888 171 V CB 1.859 33.659 31.823 -0.039 0.000 0.995 171 V HN 0.107 nan 8.190 nan 0.000 0.429 172 D N 2.942 123.263 120.400 -0.132 0.000 2.210 172 D HA 0.513 5.153 4.640 0.001 0.000 0.249 172 D C -0.567 175.688 176.300 -0.075 0.000 1.078 172 D CA -0.077 53.873 54.000 -0.083 0.000 0.875 172 D CB 2.321 43.080 40.800 -0.068 0.000 1.175 172 D HN 0.227 nan 8.370 nan 0.000 0.440 173 V N 3.305 123.202 119.914 -0.029 0.000 2.487 173 V HA 0.380 4.500 4.120 0.001 0.000 0.298 173 V C -0.261 175.848 176.094 0.025 0.000 1.028 173 V CA -0.788 61.516 62.300 0.006 0.000 0.860 173 V CB 1.720 33.548 31.823 0.009 0.000 0.991 173 V HN 0.354 nan 8.190 nan 0.000 0.427 174 I N 3.749 124.359 120.570 0.068 0.000 2.498 174 I HA 0.911 5.082 4.170 0.001 0.000 0.290 174 I C 0.067 176.264 176.117 0.133 0.000 1.032 174 I CA -0.572 60.771 61.300 0.072 0.000 1.073 174 I CB 1.538 39.568 38.000 0.050 0.000 1.251 174 I HN 0.727 nan 8.210 nan 0.000 0.426 175 A N 4.846 127.724 122.820 0.097 0.000 2.587 175 A HA 0.810 5.131 4.320 0.001 0.000 0.293 175 A C -1.277 176.356 177.584 0.082 0.000 1.087 175 A CA -0.503 51.605 52.037 0.119 0.000 0.692 175 A CB 2.371 21.419 19.000 0.081 0.000 1.291 175 A HN 0.739 nan 8.150 nan 0.000 0.407 176 D N -0.704 119.756 120.400 0.100 0.000 2.712 176 D HA 0.418 5.059 4.640 0.001 0.000 0.252 176 D C 0.771 177.085 176.300 0.023 0.000 1.123 176 D CA 0.354 54.387 54.000 0.056 0.000 1.109 176 D CB -0.146 40.697 40.800 0.071 0.000 1.313 176 D HN 0.210 nan 8.370 nan 0.000 0.629 177 T N -0.806 113.745 114.554 -0.005 0.000 2.849 177 T HA -0.077 4.273 4.350 0.001 0.000 0.270 177 T C 1.305 175.951 174.700 -0.091 0.000 1.066 177 T CA 2.181 64.258 62.100 -0.038 0.000 1.130 177 T CB -0.294 68.552 68.868 -0.037 0.000 0.864 177 T HN 0.566 nan 8.240 nan 0.000 0.481 178 S N -0.515 115.080 115.700 -0.176 0.000 2.847 178 S HA 0.218 4.688 4.470 0.001 0.000 0.254 178 S C -0.049 174.218 174.600 -0.555 0.000 1.039 178 S CA -0.771 57.212 58.200 -0.361 0.000 1.113 178 S CB 0.380 63.316 63.200 -0.440 0.000 1.092 178 S HN 0.455 nan 8.310 nan 0.000 0.620 179 H N 0.330 119.430 119.070 0.051 0.000 2.768 179 H HA 0.747 5.303 4.556 0.000 0.000 0.371 179 H C -1.376 174.015 175.328 0.106 0.000 1.151 179 H CA -0.660 55.430 56.048 0.070 0.000 1.165 179 H CB 2.137 32.031 29.762 0.220 0.000 1.722 179 H HN 0.066 nan 8.280 nan 0.000 0.543 180 V N 2.693 122.696 119.914 0.149 0.000 2.841 180 V HA 0.359 4.480 4.120 0.001 0.000 0.310 180 V C -1.306 174.804 176.094 0.026 0.000 1.090 180 V CA -0.787 61.592 62.300 0.132 0.000 0.930 180 V CB 2.082 33.933 31.823 0.047 0.000 1.014 180 V HN 0.613 nan 8.190 nan 0.000 0.425 181 Y N 0.845 121.196 120.300 0.085 0.000 2.553 181 Y HA 0.718 5.268 4.550 0.001 0.000 0.347 181 Y C 0.362 176.286 175.900 0.040 0.000 1.019 181 Y CA -0.817 57.329 58.100 0.076 0.000 1.032 181 Y CB 2.590 41.101 38.460 0.084 0.000 1.284 181 Y HN 0.706 nan 8.280 nan 0.000 0.466 182 T N 0.923 115.600 114.554 0.205 0.000 2.841 182 T HA 0.835 5.185 4.350 0.001 0.000 0.283 182 T C -1.116 173.567 174.700 -0.028 0.000 1.000 182 T CA -0.828 61.302 62.100 0.050 0.000 0.977 182 T CB 0.939 69.860 68.868 0.089 0.000 0.979 182 T HN 0.489 nan 8.240 nan 0.000 0.446 183 L N 3.088 124.156 121.223 -0.259 0.000 2.346 183 L HA 0.511 4.851 4.340 0.001 0.000 0.274 183 L C 0.060 176.644 176.870 -0.477 0.000 1.007 183 L CA -1.072 53.652 54.840 -0.193 0.000 0.818 183 L CB 1.737 43.756 42.059 -0.067 0.000 1.284 183 L HN 0.808 nan 8.230 nan 0.000 0.424 184 H N 1.906 121.014 119.070 0.064 0.000 2.551 184 H HA 0.391 4.947 4.556 0.001 0.000 0.238 184 H C -0.887 174.480 175.328 0.065 0.000 1.345 184 H CA -0.370 55.713 56.048 0.058 0.000 1.105 184 H CB 0.567 30.363 29.762 0.056 0.000 1.805 184 H HN 0.590 nan 8.280 nan 0.000 0.553 185 N N 0.402 119.170 118.700 0.115 0.000 2.577 185 N HA 0.535 5.275 4.740 0.001 0.000 0.285 185 N C 0.634 176.202 175.510 0.096 0.000 1.309 185 N CA 0.110 53.227 53.050 0.113 0.000 0.798 185 N CB 2.929 41.486 38.487 0.116 0.000 1.463 185 N HN 0.536 nan 8.380 nan 0.000 0.518 186 G N -0.457 108.405 108.800 0.104 0.000 2.422 186 G HA2 -0.005 3.955 3.960 0.001 0.000 0.607 186 G HA3 -0.005 3.955 3.960 0.001 0.000 0.607 186 G C -1.647 173.342 174.900 0.148 0.000 1.270 186 G CA -0.630 44.545 45.100 0.126 0.000 0.992 186 G HN 0.942 nan 8.290 nan 0.000 0.499 187 H N -0.689 118.391 119.070 0.017 0.000 3.085 187 H HA 0.571 5.127 4.556 0.000 0.000 0.356 187 H C 1.168 176.440 175.328 -0.094 0.000 1.178 187 H CA -0.431 55.583 56.048 -0.056 0.000 1.214 187 H CB 1.374 31.073 29.762 -0.104 0.000 1.881 187 H HN 0.528 nan 8.280 nan 0.000 0.538 188 K N 2.992 123.120 120.400 -0.453 0.000 2.286 188 K HA -0.104 4.216 4.320 0.001 0.000 0.203 188 K C 1.501 178.014 176.600 -0.146 0.000 1.045 188 K CA 1.300 57.435 56.287 -0.253 0.000 0.935 188 K CB 0.056 32.380 32.500 -0.292 0.000 0.737 188 K HN 0.543 nan 8.250 nan 0.000 0.460 189 L N 0.831 122.005 121.223 -0.081 0.000 2.187 189 L HA -0.183 4.157 4.340 0.001 0.000 0.213 189 L C 2.051 178.782 176.870 -0.231 0.000 1.100 189 L CA 0.819 55.469 54.840 -0.317 0.000 0.765 189 L CB -0.363 41.114 42.059 -0.969 0.000 0.904 189 L HN 0.222 nan 8.230 nan 0.000 0.437 190 L N -0.377 120.825 121.223 -0.034 0.000 2.261 190 L HA -0.199 4.142 4.340 0.001 0.000 0.216 190 L C 2.563 179.515 176.870 0.137 0.000 1.114 190 L CA 1.694 56.664 54.840 0.217 0.000 0.777 190 L CB -0.841 41.376 42.059 0.264 0.000 0.910 190 L HN 0.465 nan 8.230 nan 0.000 0.440 191 T N -4.291 110.292 114.554 0.050 0.000 3.160 191 T HA -0.033 4.317 4.350 0.001 0.000 0.257 191 T C 1.410 176.125 174.700 0.024 0.000 1.147 191 T CA 0.348 62.469 62.100 0.034 0.000 1.064 191 T CB -0.014 68.856 68.868 0.003 0.000 0.949 191 T HN 0.108 nan 8.240 nan 0.000 0.526 192 K N 0.967 121.382 120.400 0.025 0.000 2.373 192 K HA 0.376 4.696 4.320 0.001 0.000 0.202 192 K C -0.341 176.282 176.600 0.038 0.000 1.025 192 K CA -0.058 56.240 56.287 0.018 0.000 1.115 192 K CB 1.176 33.672 32.500 -0.007 0.000 0.858 192 K HN 0.310 nan 8.250 nan 0.000 0.525 193 V N 1.365 121.319 119.914 0.066 0.000 2.444 193 V HA 0.162 4.282 4.120 0.001 0.000 0.294 193 V C 0.149 176.221 176.094 -0.037 0.000 1.022 193 V CA -0.888 61.414 62.300 0.003 0.000 0.850 193 V CB 1.857 33.716 31.823 0.060 0.000 0.992 193 V HN 0.058 nan 8.190 nan 0.000 0.426 194 T N 3.596 118.087 114.554 -0.105 0.000 2.916 194 T HA 0.443 4.793 4.350 0.001 0.000 0.303 194 T C 1.263 175.932 174.700 -0.052 0.000 1.025 194 T CA 1.413 63.477 62.100 -0.062 0.000 1.142 194 T CB 0.389 69.220 68.868 -0.061 0.000 0.947 194 T HN 1.676 nan 8.240 nan 0.000 0.544 195 G N 2.928 111.773 108.800 0.075 0.000 2.179 195 G HA2 -0.270 3.690 3.960 0.001 0.000 0.260 195 G HA3 -0.270 3.690 3.960 0.001 0.000 0.260 195 G C 1.252 176.362 174.900 0.350 0.000 0.977 195 G CA 0.599 45.826 45.100 0.211 0.000 0.641 195 G HN 1.251 nan 8.290 nan 0.000 0.533 196 A N 0.173 123.182 122.820 0.314 0.000 1.917 196 A HA 0.210 4.531 4.320 0.001 0.000 0.219 196 A C 2.769 180.531 177.584 0.297 0.000 1.182 196 A CA 2.570 54.867 52.037 0.433 0.000 0.633 196 A CB -0.987 18.221 19.000 0.346 0.000 0.819 196 A HN 1.643 nan 8.150 nan 0.000 0.448 197 G N -1.336 107.562 108.800 0.163 0.000 2.396 197 G HA2 -0.151 3.809 3.960 0.001 0.000 0.214 197 G HA3 -0.151 3.809 3.960 0.001 0.000 0.214 197 G C 1.561 176.466 174.900 0.008 0.000 1.166 197 G CA 1.151 46.283 45.100 0.054 0.000 0.793 197 G HN 0.539 nan 8.290 nan 0.000 0.533 198 C N 0.194 119.529 119.300 0.058 0.000 2.413 198 C HA -0.014 4.446 4.460 0.001 0.000 0.276 198 C C 2.694 177.693 174.990 0.015 0.000 1.248 198 C CA 0.755 59.796 59.018 0.039 0.000 1.742 198 C CB -0.988 26.797 27.740 0.075 0.000 2.017 198 C HN 0.442 nan 8.230 nan 0.000 0.481 199 L N 0.889 122.146 121.223 0.058 0.000 2.056 199 L HA -0.048 4.293 4.340 0.001 0.000 0.207 199 L C 2.256 179.019 176.870 -0.177 0.000 1.078 199 L CA 1.629 56.456 54.840 -0.021 0.000 0.749 199 L CB -0.968 41.088 42.059 -0.004 0.000 0.901 199 L HN 0.275 nan 8.230 nan 0.000 0.433 200 L N -0.594 120.410 121.223 -0.365 0.000 2.012 200 L HA -0.206 4.134 4.340 0.001 0.000 0.210 200 L C 2.298 178.970 176.870 -0.330 0.000 1.073 200 L CA 2.590 57.014 54.840 -0.693 0.000 0.748 200 L CB -1.341 40.286 42.059 -0.719 0.000 0.891 200 L HN 0.369 nan 8.230 nan 0.000 0.431 201 T N -1.033 113.410 114.554 -0.186 0.000 2.788 201 T HA -0.139 4.211 4.350 0.001 0.000 0.268 201 T C 1.970 176.625 174.700 -0.075 0.000 1.044 201 T CA 1.546 63.580 62.100 -0.110 0.000 1.139 201 T CB -0.301 68.525 68.868 -0.069 0.000 0.867 201 T HN 0.411 nan 8.240 nan 0.000 0.454 202 S N 0.656 116.317 115.700 -0.065 0.000 2.402 202 S HA -0.034 4.436 4.470 0.001 0.000 0.229 202 S C 2.269 176.870 174.600 0.002 0.000 1.021 202 S CA 0.502 58.689 58.200 -0.022 0.000 0.974 202 S CB -0.302 62.891 63.200 -0.012 0.000 0.800 202 S HN 0.286 nan 8.310 nan 0.000 0.484 203 V N 1.358 121.254 119.914 -0.030 0.000 2.427 203 V HA -0.102 4.018 4.120 0.001 0.000 0.248 203 V C 2.248 178.416 176.094 0.124 0.000 1.051 203 V CA 1.183 63.522 62.300 0.064 0.000 1.048 203 V CB -0.643 31.179 31.823 -0.002 0.000 0.666 203 V HN 0.328 nan 8.190 nan 0.000 0.456 204 V N 1.043 120.949 119.914 -0.014 0.000 2.407 204 V HA -0.201 3.919 4.120 0.001 0.000 0.248 204 V C 2.603 178.750 176.094 0.088 0.000 1.055 204 V CA 2.180 64.479 62.300 -0.002 0.000 1.049 204 V CB -1.344 30.442 31.823 -0.061 0.000 0.662 204 V HN 0.614 nan 8.190 nan 0.000 0.455 205 G N -0.376 108.460 108.800 0.061 0.000 2.421 205 G HA2 -0.218 3.742 3.960 0.001 0.000 0.216 205 G HA3 -0.218 3.742 3.960 0.001 0.000 0.216 205 G C 1.801 176.756 174.900 0.091 0.000 1.171 205 G CA 1.026 46.162 45.100 0.060 0.000 0.775 205 G HN 0.603 nan 8.290 nan 0.000 0.543 206 A N 0.355 123.244 122.820 0.116 0.000 1.908 206 A HA 0.042 4.363 4.320 0.001 0.000 0.218 206 A C 2.183 179.800 177.584 0.056 0.000 1.181 206 A CA 1.584 53.668 52.037 0.079 0.000 0.627 206 A CB -0.572 18.474 19.000 0.078 0.000 0.818 206 A HN 0.296 nan 8.150 nan 0.000 0.445 207 F N -0.670 119.282 119.950 0.003 0.000 2.206 207 F HA -0.133 4.394 4.527 0.000 0.000 0.298 207 F C 2.605 178.418 175.800 0.022 0.000 1.090 207 F CA 0.862 58.868 58.000 0.010 0.000 1.323 207 F CB -0.824 38.178 39.000 0.003 0.000 1.028 207 F HN 0.233 nan 8.300 nan 0.000 0.492 208 C N -0.250 119.161 119.300 0.186 0.000 2.419 208 C HA -0.042 4.418 4.460 0.001 0.000 0.283 208 C C 2.980 178.008 174.990 0.063 0.000 1.373 208 C CA 0.916 59.996 59.018 0.104 0.000 1.781 208 C CB -1.709 26.071 27.740 0.066 0.000 1.886 208 C HN 0.465 nan 8.230 nan 0.000 0.520 209 A N 0.336 123.183 122.820 0.046 0.000 2.016 209 A HA 0.028 4.349 4.320 0.001 0.000 0.217 209 A C 1.980 179.557 177.584 -0.012 0.000 1.162 209 A CA 1.842 53.885 52.037 0.010 0.000 0.662 209 A CB -0.287 18.713 19.000 0.000 0.000 0.812 209 A HN 0.650 nan 8.150 nan 0.000 0.450 210 V N -3.149 116.767 119.914 0.004 0.000 3.528 210 V HA 0.365 4.485 4.120 0.001 0.000 0.294 210 V C 0.032 176.236 176.094 0.184 0.000 1.404 210 V CA 0.563 62.878 62.300 0.026 0.000 1.065 210 V CB 0.116 31.933 31.823 -0.011 0.000 0.904 210 V HN 0.318 nan 8.190 nan 0.000 0.435 211 E N 1.471 121.774 120.200 0.173 0.000 2.218 211 E HA 0.296 4.646 4.350 0.001 0.000 0.263 211 E C 0.959 177.628 176.600 0.116 0.000 0.879 211 E CA 0.039 56.585 56.400 0.244 0.000 0.762 211 E CB 1.973 31.869 29.700 0.325 0.000 1.166 211 E HN 0.523 nan 8.360 nan 0.000 0.415 212 E N 3.442 123.680 120.200 0.064 0.000 2.153 212 E HA -0.182 4.168 4.350 0.001 0.000 0.194 212 E C 0.319 176.909 176.600 -0.017 0.000 0.988 212 E CA 0.653 57.061 56.400 0.013 0.000 0.811 212 E CB -0.032 29.663 29.700 -0.009 0.000 0.746 212 E HN 0.267 nan 8.360 nan 0.000 0.466 213 N N 1.860 120.541 118.700 -0.032 0.000 2.415 213 N HA 0.062 4.802 4.740 0.001 0.000 0.246 213 N C -1.666 173.766 175.510 -0.131 0.000 1.078 213 N CA -2.160 50.781 53.050 -0.182 0.000 0.942 213 N CB 1.326 39.519 38.487 -0.491 0.000 1.140 213 N HN -0.009 nan 8.380 nan 0.000 0.501 214 P HA -0.190 nan 4.420 nan 0.000 0.218 214 P C 1.547 178.807 177.300 -0.067 0.000 1.146 214 P CA 0.612 63.681 63.100 -0.052 0.000 0.813 214 P CB 0.539 32.212 31.700 -0.045 0.000 0.778 215 L N -0.686 120.444 121.223 -0.155 0.000 2.005 215 L HA -0.059 4.282 4.340 0.001 0.000 0.207 215 L C 2.660 179.518 176.870 -0.021 0.000 1.072 215 L CA 1.726 56.495 54.840 -0.119 0.000 0.744 215 L CB -1.502 40.447 42.059 -0.183 0.000 0.895 215 L HN -0.186 nan 8.230 nan 0.000 0.433 216 F N -0.439 119.428 119.950 -0.138 0.000 2.134 216 F HA -0.201 4.326 4.527 0.001 0.000 0.299 216 F C 2.516 178.265 175.800 -0.085 0.000 1.097 216 F CA 0.376 58.275 58.000 -0.169 0.000 1.264 216 F CB -0.617 38.311 39.000 -0.121 0.000 1.001 216 F HN 0.278 nan 8.300 nan 0.000 0.479 217 A N 0.563 123.486 122.820 0.172 0.000 1.883 217 A HA -0.190 4.130 4.320 0.001 0.000 0.217 217 A C 2.363 179.970 177.584 0.039 0.000 1.186 217 A CA 1.919 54.056 52.037 0.166 0.000 0.624 217 A CB -1.165 17.925 19.000 0.150 0.000 0.822 217 A HN 0.341 nan 8.150 nan 0.000 0.444 218 A N -0.374 122.436 122.820 -0.016 0.000 1.898 218 A HA -0.027 4.294 4.320 0.001 0.000 0.216 218 A C 2.130 179.628 177.584 -0.145 0.000 1.181 218 A CA 1.430 53.414 52.037 -0.088 0.000 0.620 218 A CB -0.573 18.391 19.000 -0.059 0.000 0.819 218 A HN 0.493 nan 8.150 nan 0.000 0.442 219 I N -0.242 120.256 120.570 -0.119 0.000 2.179 219 I HA -0.288 3.882 4.170 0.001 0.000 0.242 219 I C 2.962 178.967 176.117 -0.188 0.000 1.088 219 I CA 1.116 62.322 61.300 -0.157 0.000 1.357 219 I CB -0.271 37.593 38.000 -0.227 0.000 1.051 219 I HN 0.360 nan 8.210 nan 0.000 0.409 220 A N 0.573 123.279 122.820 -0.189 0.000 1.898 220 A HA -0.130 4.190 4.320 0.001 0.000 0.216 220 A C 2.525 179.714 177.584 -0.659 0.000 1.181 220 A CA 1.737 53.632 52.037 -0.237 0.000 0.620 220 A CB -0.815 18.194 19.000 0.014 0.000 0.819 220 A HN 0.426 nan 8.150 nan 0.000 0.442 221 A N 0.199 122.413 122.820 -1.010 0.000 1.845 221 A HA -0.113 4.207 4.320 0.001 0.000 0.215 221 A C 2.124 179.389 177.584 -0.532 0.000 1.195 221 A CA 1.620 52.873 52.037 -1.306 0.000 0.616 221 A CB -0.706 17.827 19.000 -0.779 0.000 0.832 221 A HN 0.484 nan 8.150 nan 0.000 0.443 222 I N -0.109 120.272 120.570 -0.316 0.000 2.226 222 I HA -0.243 3.928 4.170 0.001 0.000 0.245 222 I C 2.710 178.800 176.117 -0.045 0.000 1.100 222 I CA 1.478 62.696 61.300 -0.138 0.000 1.374 222 I CB -0.325 37.609 38.000 -0.110 0.000 1.057 222 I HN 0.244 nan 8.210 nan 0.000 0.413 223 S N 0.301 115.949 115.700 -0.087 0.000 2.356 223 S HA -0.165 4.305 4.470 0.001 0.000 0.223 223 S C 2.224 176.839 174.600 0.024 0.000 1.032 223 S CA 1.714 59.905 58.200 -0.014 0.000 1.005 223 S CB -0.242 62.943 63.200 -0.026 0.000 0.867 223 S HN 0.377 nan 8.310 nan 0.000 0.449 224 S N 0.437 116.121 115.700 -0.027 0.000 2.370 224 S HA -0.138 4.333 4.470 0.001 0.000 0.226 224 S C 1.644 176.308 174.600 0.106 0.000 1.033 224 S CA 1.373 59.605 58.200 0.054 0.000 1.011 224 S CB -0.505 62.743 63.200 0.081 0.000 0.852 224 S HN 0.587 nan 8.310 nan 0.000 0.457 225 Y N 2.275 122.545 120.300 -0.049 0.000 2.145 225 Y HA -0.087 4.463 4.550 0.001 0.000 0.286 225 Y C 2.459 178.375 175.900 0.026 0.000 1.145 225 Y CA 1.308 59.402 58.100 -0.010 0.000 1.148 225 Y CB -0.979 37.461 38.460 -0.034 0.000 0.981 225 Y HN 0.237 nan 8.280 nan 0.000 0.507 226 G N -0.786 108.121 108.800 0.178 0.000 2.418 226 G HA2 -0.244 3.716 3.960 0.001 0.000 0.217 226 G HA3 -0.244 3.716 3.960 0.001 0.000 0.217 226 G C 1.738 176.676 174.900 0.063 0.000 1.158 226 G CA 1.390 46.560 45.100 0.116 0.000 0.771 226 G HN 0.353 nan 8.290 nan 0.000 0.545 227 V N 1.595 121.553 119.914 0.073 0.000 2.295 227 V HA -0.138 3.983 4.120 0.001 0.000 0.246 227 V C 3.351 179.451 176.094 0.009 0.000 1.049 227 V CA 2.030 64.372 62.300 0.071 0.000 1.024 227 V CB -0.911 31.000 31.823 0.147 0.000 0.648 227 V HN 0.480 nan 8.190 nan 0.000 0.447 228 A N -0.041 122.772 122.820 -0.011 0.000 1.940 228 A HA -0.177 4.143 4.320 0.001 0.000 0.219 228 A C 2.401 179.917 177.584 -0.114 0.000 1.176 228 A CA 2.299 54.293 52.037 -0.070 0.000 0.631 228 A CB -0.747 18.189 19.000 -0.107 0.000 0.814 228 A HN 0.591 nan 8.150 nan 0.000 0.446 229 A N -0.867 121.884 122.820 -0.115 0.000 1.898 229 A HA -0.168 4.152 4.320 0.001 0.000 0.216 229 A C 2.119 179.755 177.584 0.087 0.000 1.181 229 A CA 1.552 53.587 52.037 -0.002 0.000 0.620 229 A CB -0.538 18.497 19.000 0.058 0.000 0.819 229 A HN 0.647 nan 8.150 nan 0.000 0.442 230 Q N -0.298 119.515 119.800 0.022 0.000 2.084 230 Q HA -0.095 4.245 4.340 0.001 0.000 0.202 230 Q C 2.053 177.992 176.000 -0.102 0.000 0.978 230 Q CA 1.476 57.261 55.803 -0.030 0.000 0.844 230 Q CB -0.365 28.330 28.738 -0.071 0.000 0.898 230 Q HN 0.667 nan 8.270 nan 0.000 0.426 231 L N 0.087 121.243 121.223 -0.112 0.000 2.083 231 L HA -0.183 4.158 4.340 0.001 0.000 0.209 231 L C 2.472 179.296 176.870 -0.078 0.000 1.083 231 L CA 0.900 55.669 54.840 -0.118 0.000 0.752 231 L CB -0.583 41.424 42.059 -0.087 0.000 0.899 231 L HN 0.229 nan 8.230 nan 0.000 0.433 232 A N 0.024 122.813 122.820 -0.052 0.000 1.898 232 A HA -0.084 4.237 4.320 0.001 0.000 0.216 232 A C 2.545 180.174 177.584 0.075 0.000 1.181 232 A CA 1.476 53.491 52.037 -0.038 0.000 0.620 232 A CB -0.598 18.288 19.000 -0.190 0.000 0.819 232 A HN 0.370 nan 8.150 nan 0.000 0.442 233 A N -0.638 122.228 122.820 0.077 0.000 1.933 233 A HA -0.172 4.148 4.320 0.001 0.000 0.218 233 A C 2.042 179.524 177.584 -0.170 0.000 1.175 233 A CA 1.587 53.512 52.037 -0.187 0.000 0.628 233 A CB -0.473 17.991 19.000 -0.892 0.000 0.814 233 A HN 0.521 nan 8.150 nan 0.000 0.444 234 Q N -0.241 119.480 119.800 -0.131 0.000 2.181 234 Q HA -0.228 4.112 4.340 0.001 0.000 0.205 234 Q C 1.734 177.697 176.000 -0.063 0.000 0.980 234 Q CA 1.704 57.447 55.803 -0.100 0.000 0.862 234 Q CB -0.408 28.265 28.738 -0.108 0.000 0.905 234 Q HN 0.822 nan 8.270 nan 0.000 0.429 235 Q N -0.322 119.451 119.800 -0.044 0.000 2.392 235 Q HA -0.001 4.340 4.340 0.001 0.000 0.203 235 Q C 0.715 176.711 176.000 -0.006 0.000 0.917 235 Q CA 1.183 56.971 55.803 -0.024 0.000 0.939 235 Q CB 0.724 29.448 28.738 -0.023 0.000 1.063 235 Q HN 0.535 nan 8.270 nan 0.000 0.516 236 T N -5.830 108.728 114.554 0.006 0.000 3.186 236 T HA 0.345 4.695 4.350 0.001 0.000 0.292 236 T C 1.447 176.149 174.700 0.004 0.000 0.915 236 T CA 0.292 62.410 62.100 0.030 0.000 0.902 236 T CB 0.350 69.274 68.868 0.095 0.000 1.192 236 T HN 0.083 nan 8.240 nan 0.000 0.563 237 A N 2.293 125.080 122.820 -0.055 0.000 1.958 237 A HA -0.176 4.144 4.320 0.001 0.000 0.221 237 A C 1.978 179.545 177.584 -0.028 0.000 1.178 237 A CA 2.259 54.247 52.037 -0.082 0.000 0.642 237 A CB -0.919 18.030 19.000 -0.086 0.000 0.816 237 A HN 0.553 nan 8.150 nan 0.000 0.453 238 D N -1.490 118.900 120.400 -0.016 0.000 2.323 238 D HA 0.013 4.654 4.640 0.001 0.000 0.209 238 D C 1.952 178.251 176.300 -0.001 0.000 0.973 238 D CA 0.914 54.910 54.000 -0.007 0.000 0.874 238 D CB 0.029 40.825 40.800 -0.006 0.000 0.930 238 D HN 0.479 nan 8.370 nan 0.000 0.521 239 K N -0.629 119.774 120.400 0.005 0.000 2.021 239 K HA 0.310 4.630 4.320 0.001 0.000 0.205 239 K C 0.983 177.593 176.600 0.015 0.000 1.047 239 K CA 0.844 57.138 56.287 0.011 0.000 0.943 239 K CB 0.260 32.771 32.500 0.018 0.000 0.725 239 K HN 0.160 nan 8.250 nan 0.000 0.439 240 G N -0.458 108.357 108.800 0.024 0.000 2.359 240 G HA2 -0.066 3.895 3.960 0.001 0.000 0.314 240 G HA3 -0.066 3.895 3.960 0.001 0.000 0.314 240 G C -2.648 172.288 174.900 0.061 0.000 1.364 240 G CA -0.741 44.374 45.100 0.025 0.000 0.978 240 G HN -0.181 nan 8.290 nan 0.000 0.615 241 P HA -0.017 nan 4.420 nan 0.000 0.222 241 P C 1.779 179.153 177.300 0.124 0.000 1.147 241 P CA 1.837 65.001 63.100 0.107 0.000 0.790 241 P CB -0.057 31.673 31.700 0.050 0.000 0.780 242 G N 0.356 109.195 108.800 0.066 0.000 2.404 242 G HA2 -0.180 3.780 3.960 0.001 0.000 0.214 242 G HA3 -0.180 3.780 3.960 0.001 0.000 0.214 242 G C 1.772 176.700 174.900 0.046 0.000 1.189 242 G CA 0.753 45.876 45.100 0.038 0.000 0.789 242 G HN 0.214 nan 8.290 nan 0.000 0.533 243 S N 0.432 116.167 115.700 0.059 0.000 2.368 243 S HA -0.099 4.372 4.470 0.001 0.000 0.225 243 S C 1.898 176.536 174.600 0.064 0.000 1.030 243 S CA 1.136 59.364 58.200 0.048 0.000 0.999 243 S CB -0.385 62.842 63.200 0.045 0.000 0.844 243 S HN 0.390 nan 8.310 nan 0.000 0.459 244 F N 2.565 122.495 119.950 -0.032 0.000 2.095 244 F HA -0.189 4.338 4.527 0.000 0.000 0.298 244 F C 2.561 178.353 175.800 -0.012 0.000 1.104 244 F CA 2.007 59.983 58.000 -0.040 0.000 1.232 244 F CB -0.728 38.243 39.000 -0.048 0.000 0.987 244 F HN 0.195 nan 8.300 nan 0.000 0.475 245 Q N 0.336 120.086 119.800 -0.083 0.000 2.077 245 Q HA -0.231 4.110 4.340 0.001 0.000 0.206 245 Q C 2.181 178.119 176.000 -0.103 0.000 0.989 245 Q CA 2.352 58.070 55.803 -0.141 0.000 0.853 245 Q CB -0.257 28.432 28.738 -0.081 0.000 0.907 245 Q HN 0.446 nan 8.270 nan 0.000 0.418 246 I N 1.001 121.534 120.570 -0.062 0.000 2.226 246 I HA -0.216 3.954 4.170 0.001 0.000 0.245 246 I C 2.327 178.392 176.117 -0.086 0.000 1.100 246 I CA 1.472 62.752 61.300 -0.035 0.000 1.374 246 I CB -1.359 36.632 38.000 -0.016 0.000 1.057 246 I HN 0.323 nan 8.210 nan 0.000 0.413 247 E N 1.138 121.253 120.200 -0.141 0.000 2.150 247 E HA -0.207 4.144 4.350 0.001 0.000 0.193 247 E C 2.043 178.496 176.600 -0.244 0.000 0.985 247 E CA 0.724 57.028 56.400 -0.160 0.000 0.814 247 E CB -0.302 29.321 29.700 -0.128 0.000 0.752 247 E HN 0.309 nan 8.360 nan 0.000 0.466 248 L N 0.061 121.035 121.223 -0.415 0.000 2.046 248 L HA -0.084 4.256 4.340 0.001 0.000 0.208 248 L C 1.956 178.691 176.870 -0.224 0.000 1.077 248 L CA 1.588 56.172 54.840 -0.427 0.000 0.747 248 L CB -0.459 41.253 42.059 -0.577 0.000 0.896 248 L HN 0.244 nan 8.230 nan 0.000 0.432 249 L N -0.382 120.760 121.223 -0.135 0.000 2.046 249 L HA -0.225 4.115 4.340 0.001 0.000 0.208 249 L C 2.387 179.210 176.870 -0.080 0.000 1.077 249 L CA 1.303 56.091 54.840 -0.086 0.000 0.747 249 L CB -0.876 41.171 42.059 -0.021 0.000 0.896 249 L HN 0.383 nan 8.230 nan 0.000 0.432 250 N N 0.058 118.711 118.700 -0.078 0.000 2.084 250 N HA -0.157 4.584 4.740 0.001 0.000 0.190 250 N C 1.774 177.247 175.510 -0.061 0.000 1.030 250 N CA 1.123 54.138 53.050 -0.059 0.000 0.849 250 N CB -0.225 38.230 38.487 -0.054 0.000 1.012 250 N HN 0.200 nan 8.380 nan 0.000 0.423 251 K N 1.161 121.510 120.400 -0.086 0.000 2.147 251 K HA 0.017 4.338 4.320 0.001 0.000 0.205 251 K C 2.105 178.672 176.600 -0.055 0.000 1.049 251 K CA 0.345 56.588 56.287 -0.072 0.000 0.936 251 K CB -0.535 31.905 32.500 -0.100 0.000 0.722 251 K HN 0.278 nan 8.250 nan 0.000 0.446 252 L N 1.393 122.573 121.223 -0.072 0.000 2.265 252 L HA -0.156 4.184 4.340 0.001 0.000 0.215 252 L C 2.370 179.236 176.870 -0.007 0.000 1.117 252 L CA 1.357 56.177 54.840 -0.033 0.000 0.782 252 L CB -0.427 41.607 42.059 -0.040 0.000 0.914 252 L HN 0.221 nan 8.230 nan 0.000 0.441 253 S N -2.331 113.357 115.700 -0.021 0.000 2.483 253 S HA -0.065 4.405 4.470 0.001 0.000 0.221 253 S C 1.820 176.416 174.600 -0.006 0.000 1.030 253 S CA 0.577 58.770 58.200 -0.013 0.000 0.925 253 S CB -0.153 63.035 63.200 -0.020 0.000 0.795 253 S HN 0.468 nan 8.310 nan 0.000 0.511 254 T N -0.683 113.866 114.554 -0.007 0.000 3.037 254 T HA 0.296 4.647 4.350 0.001 0.000 0.251 254 T C 0.634 175.344 174.700 0.017 0.000 1.079 254 T CA 0.174 62.275 62.100 0.001 0.000 1.067 254 T CB -0.544 68.322 68.868 -0.003 0.000 0.948 254 T HN 0.240 nan 8.240 nan 0.000 0.496 255 V N 4.334 124.261 119.914 0.022 0.000 2.694 255 V HA 0.378 4.499 4.120 0.001 0.000 0.306 255 V C 0.613 176.739 176.094 0.054 0.000 1.054 255 V CA 0.639 62.968 62.300 0.047 0.000 1.161 255 V CB 0.513 32.370 31.823 0.056 0.000 0.916 255 V HN 0.815 nan 8.190 nan 0.000 0.490 256 T N 1.922 116.515 114.554 0.066 0.000 2.937 256 T HA 0.389 4.739 4.350 0.001 0.000 0.283 256 T C 0.909 175.643 174.700 0.056 0.000 1.012 256 T CA 0.135 62.266 62.100 0.051 0.000 0.997 256 T CB 1.423 70.316 68.868 0.042 0.000 1.136 256 T HN 0.783 nan 8.240 nan 0.000 0.551 257 E N -0.012 120.209 120.200 0.035 0.000 2.110 257 E HA -0.234 4.117 4.350 0.001 0.000 0.193 257 E C 1.875 178.487 176.600 0.020 0.000 0.988 257 E CA 1.269 57.687 56.400 0.029 0.000 0.804 257 E CB -0.106 29.601 29.700 0.011 0.000 0.745 257 E HN 0.650 nan 8.360 nan 0.000 0.458 258 Q N 0.868 120.675 119.800 0.012 0.000 2.124 258 Q HA -0.151 4.189 4.340 0.001 0.000 0.202 258 Q C 1.763 177.750 176.000 -0.021 0.000 0.977 258 Q CA 1.678 57.473 55.803 -0.014 0.000 0.850 258 Q CB -0.084 28.648 28.738 -0.010 0.000 0.901 258 Q HN 0.358 nan 8.270 nan 0.000 0.429 259 D N -0.574 119.864 120.400 0.063 0.000 2.097 259 D HA -0.121 4.519 4.640 0.001 0.000 0.195 259 D C 1.912 178.315 176.300 0.170 0.000 0.989 259 D CA 1.180 55.291 54.000 0.185 0.000 0.827 259 D CB -0.147 40.807 40.800 0.256 0.000 0.966 259 D HN 0.086 nan 8.370 nan 0.000 0.456 260 V N 1.126 121.112 119.914 0.121 0.000 2.295 260 V HA -0.262 3.859 4.120 0.001 0.000 0.246 260 V C 2.561 178.675 176.094 0.034 0.000 1.049 260 V CA 1.626 63.989 62.300 0.105 0.000 1.024 260 V CB -0.605 31.271 31.823 0.088 0.000 0.648 260 V HN 0.185 nan 8.190 nan 0.000 0.447 261 Q N -0.430 119.361 119.800 -0.016 0.000 2.096 261 Q HA -0.301 4.040 4.340 0.001 0.000 0.204 261 Q C 2.327 178.246 176.000 -0.135 0.000 0.982 261 Q CA 2.171 57.940 55.803 -0.057 0.000 0.850 261 Q CB -0.145 28.557 28.738 -0.061 0.000 0.901 261 Q HN 0.709 nan 8.270 nan 0.000 0.422 262 E N -0.398 119.638 120.200 -0.273 0.000 2.076 262 E HA -0.147 4.203 4.350 0.001 0.000 0.190 262 E C 1.095 177.343 176.600 -0.587 0.000 0.979 262 E CA 1.211 57.266 56.400 -0.575 0.000 0.807 262 E CB -0.046 29.067 29.700 -0.978 0.000 0.761 262 E HN 0.409 nan 8.360 nan 0.000 0.454 263 W N 0.559 121.874 121.300 0.025 0.000 2.907 263 W HA 0.514 5.175 4.660 0.001 0.000 0.271 263 W C 0.626 177.168 176.519 0.038 0.000 1.253 263 W CA -0.186 57.178 57.345 0.031 0.000 1.501 263 W CB -0.007 29.473 29.460 0.032 0.000 1.047 263 W HN -0.040 nan 8.180 nan 0.000 0.610 264 A N 1.311 124.253 122.820 0.203 0.000 2.567 264 A HA 0.333 4.653 4.320 0.001 0.000 0.240 264 A C 0.091 177.753 177.584 0.129 0.000 1.053 264 A CA 0.691 52.815 52.037 0.144 0.000 0.755 264 A CB -0.060 18.989 19.000 0.082 0.000 0.978 264 A HN 0.062 nan 8.150 nan 0.000 0.507 265 T N 3.863 118.506 114.554 0.148 0.000 2.912 265 T HA 0.514 4.864 4.350 0.001 0.000 0.326 265 T C -0.404 174.418 174.700 0.202 0.000 1.080 265 T CA 0.145 62.343 62.100 0.164 0.000 1.000 265 T CB -0.149 68.834 68.868 0.191 0.000 1.008 265 T HN 0.456 nan 8.240 nan 0.000 0.473 266 I N 2.954 123.623 120.570 0.164 0.000 2.406 266 I HA 0.398 4.568 4.170 0.001 0.000 0.290 266 I C -0.034 176.221 176.117 0.230 0.000 0.999 266 I CA -0.703 60.712 61.300 0.191 0.000 1.124 266 I CB 1.895 39.959 38.000 0.106 0.000 1.289 266 I HN 0.445 nan 8.210 nan 0.000 0.441 267 E N 5.410 125.783 120.200 0.289 0.000 2.191 267 E HA 0.414 4.765 4.350 0.001 0.000 0.263 267 E C -0.833 175.848 176.600 0.134 0.000 0.881 267 E CA -1.102 55.420 56.400 0.203 0.000 0.757 267 E CB 2.540 32.348 29.700 0.180 0.000 1.147 267 E HN 0.306 nan 8.360 nan 0.000 0.414 268 R N 1.840 122.314 120.500 -0.042 0.000 2.543 268 R HA 0.177 4.517 4.340 0.001 0.000 0.277 268 R C -1.042 175.121 176.300 -0.228 0.000 1.074 268 R CA -0.107 55.725 56.100 -0.447 0.000 1.076 268 R CB 0.647 30.716 30.300 -0.385 0.000 0.993 268 R HN 0.284 nan 8.270 nan 0.000 0.459 269 V N 4.652 124.415 119.914 -0.252 0.000 2.394 269 V HA 0.228 4.348 4.120 0.001 0.000 0.282 269 V C -0.137 175.896 176.094 -0.101 0.000 1.031 269 V CA -0.641 61.595 62.300 -0.107 0.000 0.881 269 V CB 1.667 33.459 31.823 -0.052 0.000 0.982 269 V HN 0.908 nan 8.190 nan 0.000 0.451 270 T N 5.253 119.769 114.554 -0.064 0.000 2.793 270 T HA 0.239 4.589 4.350 0.001 0.000 0.289 270 T C -0.024 174.651 174.700 -0.042 0.000 0.956 270 T CA 0.078 62.148 62.100 -0.051 0.000 1.177 270 T CB 0.320 69.168 68.868 -0.033 0.000 0.897 270 T HN 0.385 nan 8.240 nan 0.000 0.533 271 V N 4.504 124.391 119.914 -0.045 0.000 2.417 271 V HA 0.781 4.901 4.120 0.001 0.000 0.291 271 V C 0.136 176.208 176.094 -0.038 0.000 1.024 271 V CA -0.507 61.768 62.300 -0.041 0.000 0.861 271 V CB 1.281 33.072 31.823 -0.052 0.000 0.985 271 V HN 1.165 nan 8.190 nan 0.000 0.436 272 S N 0.000 115.681 115.700 -0.031 0.000 2.498 272 S HA 0.000 4.470 4.470 0.001 0.000 0.327 272 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 272 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 272 S HN 0.000 nan 8.310 nan 0.000 0.517