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 3ot5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAKIKVMSIF GTRPEAIKMA PLVLALEKEP ETFESTVVIT AQHREMLDQV DATA SEQUENCE LEIFDIKPDI DLDIMXKGQT LAEITSRVMN GINEVIAAEN PDIVLVHGDT DATA SEQUENCE TTSFAAGLAT FYQQKMLGHV EAGLRTWNKY SPFPEEMNRQ LTGVMADIHF DATA SEQUENCE SPTKQAKENL LAEGKDPATI FVTGNTAIDA LKTTVQKDYH HPILENLGDN DATA SEQUENCE RLILMTAHRR ENLGEPMQGM FEAVREIVES REDTELVYPM HLNPAVREKA DATA SEQUENCE MAILGGHERI HLIEPLDAID FHNFLRKSYL VFTDSGGVQE EAPGMGVPVL DATA SEQUENCE VLRDTTERPE GIEAGTLKLI GTNKENLIKE ALDLLDNKES HDKMAQAANP DATA SEQUENCE YGDGFAANRI LAAIKSHFEE TDRPEDFIV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 A N 1.810 124.613 122.820 -0.028 0.000 2.589 2 A HA 0.029 4.315 4.320 -0.057 0.000 0.265 2 A C 0.016 177.559 177.584 -0.069 0.000 0.973 2 A CA 1.121 53.136 52.037 -0.037 0.000 0.902 2 A CB -0.005 18.983 19.000 -0.021 0.000 0.846 2 A HN 0.607 nan 8.150 nan 0.000 0.489 3 K N 2.151 122.501 120.400 -0.082 0.000 2.259 3 K HA 0.546 4.832 4.320 -0.057 0.000 0.249 3 K C -0.697 175.805 176.600 -0.163 0.000 0.942 3 K CA -0.622 55.590 56.287 -0.124 0.000 0.816 3 K CB 1.971 34.422 32.500 -0.081 0.000 1.155 3 K HN 0.649 nan 8.250 nan 0.000 0.428 4 I N 3.260 123.680 120.570 -0.250 0.000 2.421 4 I HA 0.036 4.172 4.170 -0.057 0.000 0.291 4 I C 0.037 176.087 176.117 -0.112 0.000 1.089 4 I CA 0.010 61.114 61.300 -0.328 0.000 1.354 4 I CB 0.071 37.826 38.000 -0.408 0.000 1.413 4 I HN 0.270 nan 8.210 nan 0.000 0.513 5 K N 6.137 126.458 120.400 -0.132 0.000 2.284 5 K HA 0.409 4.695 4.320 -0.057 0.000 0.287 5 K C -0.809 175.777 176.600 -0.023 0.000 1.081 5 K CA -0.383 55.880 56.287 -0.040 0.000 0.910 5 K CB 1.257 33.736 32.500 -0.036 0.000 1.088 5 K HN 0.347 nan 8.250 nan 0.000 0.478 6 V N 4.963 124.891 119.914 0.023 0.000 2.370 6 V HA 0.298 4.385 4.120 -0.057 0.000 0.283 6 V C -0.196 175.902 176.094 0.008 0.000 1.023 6 V CA -0.762 61.547 62.300 0.016 0.000 0.857 6 V CB 1.374 33.190 31.823 -0.012 0.000 0.985 6 V HN 0.779 nan 8.190 nan 0.000 0.443 7 M N 4.651 124.261 119.600 0.017 0.000 2.066 7 M HA 0.484 4.930 4.480 -0.057 0.000 0.340 7 M C -0.502 175.814 176.300 0.026 0.000 1.053 7 M CA 0.113 55.419 55.300 0.011 0.000 0.983 7 M CB 0.991 33.594 32.600 0.005 0.000 1.520 7 M HN 0.609 nan 8.290 nan 0.000 0.428 8 S N 6.279 121.999 115.700 0.032 0.000 2.480 8 S HA 0.653 5.089 4.470 -0.057 0.000 0.286 8 S C -0.479 174.154 174.600 0.055 0.000 1.180 8 S CA -0.627 57.630 58.200 0.095 0.000 1.075 8 S CB 0.818 64.113 63.200 0.158 0.000 0.996 8 S HN 0.686 nan 8.310 nan 0.000 0.487 9 I N 4.236 124.868 120.570 0.103 0.000 2.465 9 I HA 0.659 4.795 4.170 -0.057 0.000 0.291 9 I C -1.043 175.164 176.117 0.150 0.000 1.014 9 I CA -0.880 60.408 61.300 -0.020 0.000 1.093 9 I CB 1.478 39.471 38.000 -0.012 0.000 1.267 9 I HN 0.674 nan 8.210 nan 0.000 0.431 10 F N 1.968 121.905 119.950 -0.021 0.000 2.703 10 F HA 0.743 5.240 4.527 -0.050 0.000 0.308 10 F C -0.087 175.692 175.800 -0.035 0.000 1.126 10 F CA -0.851 57.130 58.000 -0.032 0.000 0.959 10 F CB 1.465 40.420 39.000 -0.075 0.000 1.297 10 F HN 0.378 nan 8.300 nan 0.000 0.441 11 G N 0.494 109.377 108.800 0.139 0.000 4.908 11 G HA2 0.479 4.405 3.960 -0.057 0.000 0.267 11 G HA3 0.479 4.405 3.960 -0.057 0.000 0.267 11 G C -0.868 174.077 174.900 0.075 0.000 0.958 11 G CA 0.157 45.291 45.100 0.057 0.000 0.743 11 G HN 1.088 nan 8.290 nan 0.000 0.410 12 T N -4.090 110.522 114.554 0.096 0.000 2.894 12 T HA 0.464 4.780 4.350 -0.057 0.000 0.309 12 T C 0.754 175.454 174.700 0.001 0.000 1.208 12 T CA -0.678 61.444 62.100 0.035 0.000 1.016 12 T CB 2.518 71.387 68.868 0.002 0.000 1.192 12 T HN -0.070 nan 8.240 nan 0.000 0.491 13 R N 0.683 121.158 120.500 -0.042 0.000 2.080 13 R HA -0.030 4.276 4.340 -0.057 0.000 0.236 13 R C -0.961 175.256 176.300 -0.139 0.000 1.137 13 R CA 1.965 58.016 56.100 -0.082 0.000 0.943 13 R CB -1.484 28.750 30.300 -0.110 0.000 0.846 13 R HN 0.524 nan 8.270 nan 0.000 0.431 14 P HA -0.150 nan 4.420 nan 0.000 0.216 14 P C 0.598 177.747 177.300 -0.252 0.000 1.150 14 P CA 1.471 64.461 63.100 -0.183 0.000 0.843 14 P CB -0.070 31.536 31.700 -0.157 0.000 0.787 15 E N -0.747 119.306 120.200 -0.245 0.000 2.106 15 E HA -0.102 4.214 4.350 -0.057 0.000 0.192 15 E C 2.089 178.370 176.600 -0.531 0.000 0.984 15 E CA 0.994 57.153 56.400 -0.402 0.000 0.806 15 E CB -0.442 29.171 29.700 -0.145 0.000 0.750 15 E HN 0.141 nan 8.360 nan 0.000 0.458 16 A N 1.345 123.924 122.820 -0.401 0.000 1.877 16 A HA -0.174 4.112 4.320 -0.057 0.000 0.216 16 A C 2.156 179.363 177.584 -0.629 0.000 1.186 16 A CA 1.040 52.699 52.037 -0.630 0.000 0.620 16 A CB -0.591 18.296 19.000 -0.188 0.000 0.822 16 A HN 0.136 nan 8.150 nan 0.000 0.443 17 I N -0.574 119.763 120.570 -0.388 0.000 2.208 17 I HA -0.287 3.849 4.170 -0.057 0.000 0.245 17 I C 2.409 178.271 176.117 -0.425 0.000 1.097 17 I CA 1.698 62.812 61.300 -0.311 0.000 1.363 17 I CB -0.238 37.717 38.000 -0.074 0.000 1.051 17 I HN 0.312 nan 8.210 nan 0.000 0.413 18 K N -0.214 119.915 120.400 -0.451 0.000 2.167 18 K HA -0.006 4.280 4.320 -0.057 0.000 0.203 18 K C 1.974 178.294 176.600 -0.466 0.000 1.052 18 K CA 0.967 57.001 56.287 -0.421 0.000 0.956 18 K CB 0.058 32.287 32.500 -0.452 0.000 0.735 18 K HN 0.201 nan 8.250 nan 0.000 0.451 19 M N -0.028 119.183 119.600 -0.648 0.000 2.476 19 M HA 0.100 4.546 4.480 -0.057 0.000 0.262 19 M C 2.215 178.125 176.300 -0.651 0.000 1.111 19 M CA 0.572 55.506 55.300 -0.611 0.000 1.127 19 M CB -0.481 31.640 32.600 -0.797 0.000 1.376 19 M HN 0.076 nan 8.290 nan 0.000 0.465 20 A N 1.699 124.009 122.820 -0.850 0.000 1.883 20 A HA -0.115 4.171 4.320 -0.057 0.000 0.217 20 A C -0.377 176.801 177.584 -0.678 0.000 1.186 20 A CA 1.630 53.116 52.037 -0.917 0.000 0.624 20 A CB -2.018 15.965 19.000 -1.695 0.000 0.822 20 A HN 0.293 nan 8.150 nan 0.000 0.444 21 P HA -0.111 nan 4.420 nan 0.000 0.218 21 P C 1.578 178.761 177.300 -0.194 0.000 1.149 21 P CA 0.712 63.667 63.100 -0.241 0.000 0.817 21 P CB -0.061 31.523 31.700 -0.192 0.000 0.785 22 L N -0.640 120.431 121.223 -0.253 0.000 2.056 22 L HA -0.090 4.216 4.340 -0.057 0.000 0.207 22 L C 2.148 178.897 176.870 -0.202 0.000 1.078 22 L CA 1.737 56.439 54.840 -0.230 0.000 0.749 22 L CB -1.128 40.786 42.059 -0.242 0.000 0.901 22 L HN -0.204 nan 8.230 nan 0.000 0.433 23 V N -0.338 119.468 119.914 -0.181 0.000 2.358 23 V HA -0.290 3.796 4.120 -0.057 0.000 0.246 23 V C 2.508 178.559 176.094 -0.073 0.000 1.047 23 V CA 1.885 64.123 62.300 -0.103 0.000 1.035 23 V CB -0.626 31.174 31.823 -0.039 0.000 0.658 23 V HN 0.550 nan 8.190 nan 0.000 0.452 24 L N 0.489 121.680 121.223 -0.053 0.000 1.989 24 L HA -0.207 4.099 4.340 -0.057 0.000 0.211 24 L C 2.563 179.424 176.870 -0.014 0.000 1.071 24 L CA 2.167 57.015 54.840 0.014 0.000 0.749 24 L CB -0.591 41.528 42.059 0.100 0.000 0.890 24 L HN 0.301 nan 8.230 nan 0.000 0.431 25 A N -0.009 122.779 122.820 -0.053 0.000 1.908 25 A HA -0.219 4.067 4.320 -0.057 0.000 0.218 25 A C 2.179 179.709 177.584 -0.090 0.000 1.181 25 A CA 2.031 54.032 52.037 -0.060 0.000 0.627 25 A CB -0.926 18.018 19.000 -0.093 0.000 0.818 25 A HN 0.558 nan 8.150 nan 0.000 0.445 26 L N -0.837 120.280 121.223 -0.176 0.000 2.046 26 L HA -0.192 4.114 4.340 -0.057 0.000 0.208 26 L C 2.525 179.379 176.870 -0.027 0.000 1.077 26 L CA 1.626 56.323 54.840 -0.237 0.000 0.747 26 L CB -0.560 41.304 42.059 -0.325 0.000 0.896 26 L HN 0.458 nan 8.230 nan 0.000 0.432 27 E N -0.129 120.065 120.200 -0.010 0.000 2.268 27 E HA -0.182 4.134 4.350 -0.057 0.000 0.195 27 E C 1.672 178.300 176.600 0.047 0.000 0.995 27 E CA 0.619 57.037 56.400 0.030 0.000 0.836 27 E CB 0.119 29.836 29.700 0.027 0.000 0.763 27 E HN 0.192 nan 8.360 nan 0.000 0.491 28 K N 0.771 121.198 120.400 0.044 0.000 2.459 28 K HA 0.033 4.319 4.320 -0.057 0.000 0.193 28 K C 0.470 177.115 176.600 0.075 0.000 1.030 28 K CA 0.353 56.672 56.287 0.052 0.000 1.026 28 K CB 0.420 32.946 32.500 0.043 0.000 0.809 28 K HN -0.007 nan 8.250 nan 0.000 0.504 29 E N 0.712 120.984 120.200 0.120 0.000 3.659 29 E HA 0.113 4.429 4.350 -0.057 0.000 0.217 29 E C -1.922 174.776 176.600 0.163 0.000 1.141 29 E CA -1.611 54.885 56.400 0.159 0.000 1.340 29 E CB 0.503 30.360 29.700 0.262 0.000 1.295 29 E HN -0.064 nan 8.360 nan 0.000 0.434 30 P HA -0.146 nan 4.420 nan 0.000 0.225 30 P C 0.604 177.923 177.300 0.030 0.000 1.148 30 P CA 0.796 63.939 63.100 0.072 0.000 0.779 30 P CB 0.430 32.158 31.700 0.047 0.000 0.780 31 E N -0.675 119.531 120.200 0.010 0.000 2.358 31 E HA -0.014 4.302 4.350 -0.057 0.000 0.195 31 E C 1.387 177.936 176.600 -0.085 0.000 1.010 31 E CA 1.046 57.430 56.400 -0.027 0.000 0.856 31 E CB -0.484 29.204 29.700 -0.020 0.000 0.795 31 E HN 0.322 nan 8.360 nan 0.000 0.504 32 T N -0.460 114.014 114.554 -0.134 0.000 3.026 32 T HA 0.177 4.493 4.350 -0.057 0.000 0.245 32 T C 0.259 174.632 174.700 -0.545 0.000 1.004 32 T CA 0.181 62.054 62.100 -0.378 0.000 1.069 32 T CB 0.267 68.802 68.868 -0.555 0.000 1.005 32 T HN -0.088 nan 8.240 nan 0.000 0.472 33 F N 1.062 120.989 119.950 -0.038 0.000 2.579 33 F HA 0.631 5.125 4.527 -0.055 0.000 0.324 33 F C 0.082 175.855 175.800 -0.046 0.000 1.058 33 F CA -1.390 56.577 58.000 -0.055 0.000 0.944 33 F CB 1.590 40.561 39.000 -0.049 0.000 1.245 33 F HN -0.172 nan 8.300 nan 0.000 0.477 34 E N 0.741 121.044 120.200 0.171 0.000 2.218 34 E HA 0.405 4.721 4.350 -0.057 0.000 0.263 34 E C -1.497 175.146 176.600 0.072 0.000 0.879 34 E CA -0.433 56.016 56.400 0.081 0.000 0.762 34 E CB 1.762 31.480 29.700 0.030 0.000 1.166 34 E HN 0.514 nan 8.360 nan 0.000 0.415 35 S N 2.837 118.565 115.700 0.047 0.000 2.451 35 S HA 0.508 4.944 4.470 -0.057 0.000 0.301 35 S C -0.898 173.709 174.600 0.011 0.000 1.116 35 S CA -0.312 57.899 58.200 0.018 0.000 1.093 35 S CB 1.367 64.569 63.200 0.002 0.000 1.017 35 S HN 0.432 nan 8.310 nan 0.000 0.482 36 T N 4.135 118.691 114.554 0.003 0.000 2.848 36 T HA 0.519 4.835 4.350 -0.057 0.000 0.285 36 T C -1.020 173.670 174.700 -0.017 0.000 0.995 36 T CA -0.489 61.606 62.100 -0.008 0.000 0.970 36 T CB 1.423 70.284 68.868 -0.012 0.000 0.976 36 T HN 0.461 nan 8.240 nan 0.000 0.441 37 V N 3.812 123.705 119.914 -0.034 0.000 2.417 37 V HA 0.532 4.618 4.120 -0.057 0.000 0.291 37 V C -0.344 175.652 176.094 -0.163 0.000 1.024 37 V CA -0.717 61.535 62.300 -0.080 0.000 0.861 37 V CB 1.751 33.555 31.823 -0.033 0.000 0.985 37 V HN 0.714 nan 8.190 nan 0.000 0.436 38 V N 5.973 125.741 119.914 -0.242 0.000 2.409 38 V HA 0.497 4.583 4.120 -0.057 0.000 0.291 38 V C -0.284 175.571 176.094 -0.397 0.000 1.020 38 V CA -0.569 61.588 62.300 -0.239 0.000 0.848 38 V CB 1.795 33.527 31.823 -0.150 0.000 0.990 38 V HN 0.577 nan 8.190 nan 0.000 0.430 39 I N 4.626 124.995 120.570 -0.335 0.000 2.359 39 I HA 0.398 4.534 4.170 -0.057 0.000 0.294 39 I C 0.729 176.728 176.117 -0.197 0.000 0.987 39 I CA -0.062 61.029 61.300 -0.348 0.000 1.225 39 I CB 1.631 39.480 38.000 -0.251 0.000 1.366 39 I HN 0.779 nan 8.210 nan 0.000 0.466 40 T N 2.161 116.618 114.554 -0.163 0.000 3.514 40 T HA 0.655 4.971 4.350 -0.057 0.000 0.259 40 T C -0.025 174.640 174.700 -0.058 0.000 1.466 40 T CA -0.671 61.373 62.100 -0.093 0.000 1.562 40 T CB 0.260 69.083 68.868 -0.074 0.000 0.924 40 T HN 0.615 nan 8.240 nan 0.000 0.678 41 A N 2.853 125.639 122.820 -0.057 0.000 2.289 41 A HA 0.524 4.811 4.320 -0.057 0.000 0.298 41 A C 1.410 178.961 177.584 -0.055 0.000 1.208 41 A CA -0.815 51.206 52.037 -0.027 0.000 0.845 41 A CB 0.639 19.634 19.000 -0.007 0.000 1.125 41 A HN 0.617 nan 8.150 nan 0.000 0.517 42 Q N 1.905 121.670 119.800 -0.059 0.000 2.451 42 Q HA -0.012 4.294 4.340 -0.057 0.000 0.206 42 Q C -0.580 175.138 176.000 -0.469 0.000 0.947 42 Q CA 1.090 56.776 55.803 -0.195 0.000 0.937 42 Q CB 0.075 28.732 28.738 -0.135 0.000 1.025 42 Q HN 0.790 nan 8.270 nan 0.000 0.511 43 H N 0.554 119.614 119.070 -0.015 0.000 2.661 43 H HA 0.298 4.820 4.556 -0.057 0.000 0.243 43 H C 0.369 175.688 175.328 -0.016 0.000 1.410 43 H CA -0.527 55.511 56.048 -0.018 0.000 1.509 43 H CB 0.894 30.641 29.762 -0.024 0.000 1.761 43 H HN -0.025 nan 8.280 nan 0.000 0.576 44 R N 1.480 122.008 120.500 0.047 0.000 2.112 44 R HA -0.185 4.122 4.340 -0.057 0.000 0.242 44 R C 1.792 178.115 176.300 0.039 0.000 1.137 44 R CA 2.150 58.268 56.100 0.030 0.000 0.944 44 R CB -0.085 30.218 30.300 0.005 0.000 0.857 44 R HN 0.739 nan 8.270 nan 0.000 0.435 45 E N -0.291 119.934 120.200 0.041 0.000 2.331 45 E HA -0.187 4.129 4.350 -0.057 0.000 0.199 45 E C 1.854 178.470 176.600 0.027 0.000 1.008 45 E CA 1.266 57.685 56.400 0.031 0.000 0.843 45 E CB -0.356 29.359 29.700 0.025 0.000 0.761 45 E HN 0.361 nan 8.360 nan 0.000 0.507 46 M N 0.093 119.709 119.600 0.027 0.000 2.296 46 M HA -0.065 4.381 4.480 -0.057 0.000 0.265 46 M C 1.266 177.575 176.300 0.015 0.000 1.064 46 M CA 0.909 56.212 55.300 0.004 0.000 1.109 46 M CB 0.021 32.613 32.600 -0.014 0.000 1.396 46 M HN 0.153 nan 8.290 nan 0.000 0.430 47 L N -0.498 120.750 121.223 0.040 0.000 2.529 47 L HA -0.004 4.302 4.340 -0.057 0.000 0.223 47 L C 1.755 178.669 176.870 0.073 0.000 1.113 47 L CA 1.061 55.940 54.840 0.065 0.000 0.861 47 L CB -0.832 41.289 42.059 0.102 0.000 1.012 47 L HN 0.161 nan 8.230 nan 0.000 0.461 48 D N 0.247 120.680 120.400 0.056 0.000 2.103 48 D HA -0.300 4.306 4.640 -0.057 0.000 0.190 48 D C 2.166 178.505 176.300 0.067 0.000 0.997 48 D CA 1.614 55.647 54.000 0.055 0.000 0.833 48 D CB 0.103 40.927 40.800 0.040 0.000 0.961 48 D HN 0.395 nan 8.370 nan 0.000 0.447 49 Q N -0.440 119.396 119.800 0.061 0.000 2.170 49 Q HA -0.119 4.187 4.340 -0.057 0.000 0.203 49 Q C 2.120 178.182 176.000 0.104 0.000 0.976 49 Q CA 1.242 57.087 55.803 0.070 0.000 0.858 49 Q CB 0.092 28.866 28.738 0.060 0.000 0.907 49 Q HN 0.223 nan 8.270 nan 0.000 0.433 50 V N 0.823 120.810 119.914 0.122 0.000 2.358 50 V HA -0.251 3.835 4.120 -0.057 0.000 0.246 50 V C 2.253 178.507 176.094 0.267 0.000 1.047 50 V CA 1.402 63.824 62.300 0.203 0.000 1.035 50 V CB -0.440 31.452 31.823 0.115 0.000 0.658 50 V HN 0.401 nan 8.190 nan 0.000 0.452 51 L N -0.193 121.135 121.223 0.175 0.000 2.093 51 L HA -0.182 4.124 4.340 -0.057 0.000 0.208 51 L C 2.534 179.502 176.870 0.162 0.000 1.085 51 L CA 1.747 56.692 54.840 0.174 0.000 0.755 51 L CB -0.540 41.601 42.059 0.137 0.000 0.904 51 L HN 0.431 nan 8.230 nan 0.000 0.435 52 E N 1.256 121.529 120.200 0.121 0.000 2.017 52 E HA -0.249 4.067 4.350 -0.057 0.000 0.193 52 E C 2.251 178.885 176.600 0.057 0.000 0.997 52 E CA 1.796 58.243 56.400 0.079 0.000 0.804 52 E CB -0.121 29.614 29.700 0.058 0.000 0.757 52 E HN 0.604 nan 8.360 nan 0.000 0.448 53 I N -1.885 118.704 120.570 0.032 0.000 2.567 53 I HA -0.144 3.992 4.170 -0.057 0.000 0.257 53 I C 1.315 177.294 176.117 -0.231 0.000 1.184 53 I CA 1.103 62.337 61.300 -0.111 0.000 1.451 53 I CB -0.351 37.532 38.000 -0.195 0.000 1.089 53 I HN -0.014 nan 8.210 nan 0.000 0.441 54 F N 1.466 121.415 119.950 -0.002 0.000 2.765 54 F HA 0.148 4.638 4.527 -0.061 0.000 0.302 54 F C 0.759 176.556 175.800 -0.005 0.000 1.111 54 F CA 0.244 58.235 58.000 -0.015 0.000 1.359 54 F CB -0.189 38.789 39.000 -0.037 0.000 1.097 54 F HN 0.120 nan 8.300 nan 0.000 0.577 55 D N 1.392 121.867 120.400 0.125 0.000 2.800 55 D HA -0.225 4.381 4.640 -0.057 0.000 0.232 55 D C -0.337 176.020 176.300 0.095 0.000 1.137 55 D CA 0.464 54.514 54.000 0.082 0.000 0.718 55 D CB -1.242 39.590 40.800 0.052 0.000 1.084 55 D HN 0.240 nan 8.370 nan 0.000 0.432 56 I N 0.613 121.256 120.570 0.122 0.000 2.339 56 I HA 0.213 4.349 4.170 -0.057 0.000 0.290 56 I C 0.703 176.872 176.117 0.087 0.000 0.994 56 I CA -0.711 60.653 61.300 0.107 0.000 1.191 56 I CB 1.592 39.674 38.000 0.136 0.000 1.343 56 I HN -0.120 nan 8.210 nan 0.000 0.458 57 K N 8.416 128.852 120.400 0.060 0.000 2.316 57 K HA 0.484 4.770 4.320 -0.057 0.000 0.267 57 K C -2.551 174.063 176.600 0.024 0.000 1.025 57 K CA -1.622 54.689 56.287 0.040 0.000 0.896 57 K CB 1.277 33.793 32.500 0.028 0.000 1.124 57 K HN 0.199 nan 8.250 nan 0.000 0.451 58 P HA 0.083 nan 4.420 nan 0.000 0.268 58 P C -0.815 176.465 177.300 -0.034 0.000 1.204 58 P CA -0.082 62.998 63.100 -0.033 0.000 0.768 58 P CB 0.920 32.579 31.700 -0.068 0.000 0.842 59 D N 1.437 121.812 120.400 -0.042 0.000 2.213 59 D HA 0.084 4.690 4.640 -0.057 0.000 0.205 59 D C 0.405 176.679 176.300 -0.044 0.000 0.961 59 D CA 1.035 55.014 54.000 -0.034 0.000 0.853 59 D CB 0.091 40.874 40.800 -0.028 0.000 0.967 59 D HN 0.293 nan 8.370 nan 0.000 0.496 60 I N 0.532 121.062 120.570 -0.066 0.000 2.607 60 I HA 0.256 4.392 4.170 -0.057 0.000 0.290 60 I C -1.383 174.680 176.117 -0.090 0.000 1.129 60 I CA -0.855 60.405 61.300 -0.068 0.000 1.042 60 I CB 2.424 40.386 38.000 -0.063 0.000 1.242 60 I HN -0.291 nan 8.210 nan 0.000 0.421 61 D N 6.603 126.959 120.400 -0.073 0.000 2.308 61 D HA 0.564 5.170 4.640 -0.057 0.000 0.242 61 D C -0.802 175.458 176.300 -0.067 0.000 1.059 61 D CA -0.186 53.768 54.000 -0.078 0.000 0.830 61 D CB 1.916 42.680 40.800 -0.060 0.000 1.161 61 D HN 0.239 nan 8.370 nan 0.000 0.494 62 L N 2.016 123.195 121.223 -0.074 0.000 2.282 62 L HA 0.337 4.643 4.340 -0.057 0.000 0.288 62 L C -0.012 176.824 176.870 -0.057 0.000 1.033 62 L CA -0.975 53.828 54.840 -0.061 0.000 0.807 62 L CB 1.358 43.380 42.059 -0.062 0.000 1.209 62 L HN 0.333 nan 8.230 nan 0.000 0.423 63 D N 3.620 123.992 120.400 -0.048 0.000 2.358 63 D HA 0.177 4.783 4.640 -0.057 0.000 0.258 63 D C 0.472 176.741 176.300 -0.051 0.000 1.223 63 D CA 0.403 54.373 54.000 -0.049 0.000 0.886 63 D CB 0.879 41.656 40.800 -0.040 0.000 1.120 63 D HN 0.395 nan 8.370 nan 0.000 0.482 64 I N 3.065 123.597 120.570 -0.063 0.000 4.439 64 I HA -0.003 4.133 4.170 -0.057 0.000 0.331 64 I C 0.841 176.906 176.117 -0.086 0.000 1.345 64 I CA -0.197 61.064 61.300 -0.064 0.000 1.193 64 I CB 0.007 37.971 38.000 -0.060 0.000 1.221 64 I HN 0.394 nan 8.210 nan 0.000 0.429 68 G N 3.542 112.350 108.800 0.013 0.000 2.391 68 G HA2 0.381 4.307 3.960 -0.057 0.000 0.305 68 G HA3 0.381 4.307 3.960 -0.057 0.000 0.305 68 G C -0.849 174.064 174.900 0.022 0.000 1.072 68 G CA 0.038 45.154 45.100 0.027 0.000 1.016 68 G HN 0.553 nan 8.290 nan 0.000 0.418 69 Q N 0.497 120.313 119.800 0.027 0.000 2.472 69 Q HA 0.516 4.822 4.340 -0.057 0.000 0.281 69 Q C -0.462 175.561 176.000 0.037 0.000 0.997 69 Q CA -1.098 54.721 55.803 0.026 0.000 0.828 69 Q CB 0.845 29.592 28.738 0.015 0.000 1.443 69 Q HN 0.426 nan 8.270 nan 0.000 0.390 70 T N -1.097 113.481 114.554 0.040 0.000 2.856 70 T HA 0.237 4.553 4.350 -0.057 0.000 0.306 70 T C 1.366 176.097 174.700 0.052 0.000 1.062 70 T CA -0.559 61.573 62.100 0.053 0.000 1.083 70 T CB 0.423 69.323 68.868 0.053 0.000 0.984 70 T HN 0.627 nan 8.240 nan 0.000 0.542 71 L N 1.384 122.645 121.223 0.063 0.000 2.079 71 L HA -0.117 4.189 4.340 -0.057 0.000 0.210 71 L C 3.192 180.100 176.870 0.062 0.000 1.081 71 L CA 1.725 56.596 54.840 0.051 0.000 0.752 71 L CB -1.167 40.915 42.059 0.039 0.000 0.896 71 L HN 0.962 nan 8.230 nan 0.000 0.433 72 A N 0.099 122.961 122.820 0.069 0.000 1.883 72 A HA -0.243 4.043 4.320 -0.057 0.000 0.217 72 A C 2.169 179.786 177.584 0.054 0.000 1.186 72 A CA 1.887 53.967 52.037 0.070 0.000 0.624 72 A CB -0.485 18.556 19.000 0.067 0.000 0.822 72 A HN 0.467 nan 8.150 nan 0.000 0.444 73 E N -0.414 119.812 120.200 0.043 0.000 2.077 73 E HA -0.142 4.174 4.350 -0.057 0.000 0.193 73 E C 1.927 178.540 176.600 0.023 0.000 0.989 73 E CA 1.217 57.635 56.400 0.030 0.000 0.800 73 E CB -0.287 29.428 29.700 0.024 0.000 0.746 73 E HN 0.696 nan 8.360 nan 0.000 0.452 74 I N 0.922 121.507 120.570 0.025 0.000 2.179 74 I HA -0.257 3.879 4.170 -0.057 0.000 0.242 74 I C 2.386 178.514 176.117 0.017 0.000 1.088 74 I CA 1.161 62.471 61.300 0.016 0.000 1.357 74 I CB -0.387 37.624 38.000 0.020 0.000 1.051 74 I HN 0.124 nan 8.210 nan 0.000 0.409 75 T N -0.320 114.257 114.554 0.038 0.000 2.708 75 T HA -0.214 4.102 4.350 -0.057 0.000 0.266 75 T C 2.103 176.808 174.700 0.008 0.000 1.037 75 T CA 1.891 64.012 62.100 0.036 0.000 1.146 75 T CB -0.314 68.615 68.868 0.102 0.000 0.865 75 T HN 0.349 nan 8.240 nan 0.000 0.435 76 S N 0.924 116.640 115.700 0.026 0.000 2.359 76 S HA -0.156 4.280 4.470 -0.057 0.000 0.224 76 S C 2.174 176.778 174.600 0.007 0.000 1.035 76 S CA 1.236 59.449 58.200 0.023 0.000 1.018 76 S CB -0.192 63.026 63.200 0.030 0.000 0.876 76 S HN 0.450 nan 8.310 nan 0.000 0.448 77 R N -0.082 120.419 120.500 0.001 0.000 2.115 77 R HA 0.032 4.338 4.340 -0.057 0.000 0.226 77 R C 2.281 178.569 176.300 -0.020 0.000 1.100 77 R CA 1.356 57.450 56.100 -0.009 0.000 0.980 77 R CB -0.421 29.872 30.300 -0.011 0.000 0.875 77 R HN 0.342 nan 8.270 nan 0.000 0.445 78 V N 1.433 121.331 119.914 -0.027 0.000 2.323 78 V HA -0.231 3.855 4.120 -0.057 0.000 0.244 78 V C 2.396 178.459 176.094 -0.051 0.000 1.041 78 V CA 1.683 63.958 62.300 -0.042 0.000 1.025 78 V CB -0.419 31.375 31.823 -0.048 0.000 0.656 78 V HN 0.333 nan 8.190 nan 0.000 0.451 79 M N 0.605 120.169 119.600 -0.059 0.000 2.073 79 M HA -0.243 4.203 4.480 -0.057 0.000 0.258 79 M C 2.149 178.446 176.300 -0.006 0.000 1.070 79 M CA 2.257 57.525 55.300 -0.053 0.000 1.103 79 M CB -0.419 32.154 32.600 -0.045 0.000 1.321 79 M HN 0.353 nan 8.290 nan 0.000 0.405 80 N N 0.511 119.213 118.700 0.004 0.000 2.069 80 N HA -0.101 4.605 4.740 -0.057 0.000 0.191 80 N C 1.743 177.250 175.510 -0.005 0.000 1.031 80 N CA 1.807 54.861 53.050 0.008 0.000 0.852 80 N CB -0.957 37.533 38.487 0.005 0.000 1.018 80 N HN 0.608 nan 8.380 nan 0.000 0.423 81 G N 1.639 110.429 108.800 -0.016 0.000 2.404 81 G HA2 -0.140 3.786 3.960 -0.057 0.000 0.215 81 G HA3 -0.140 3.786 3.960 -0.057 0.000 0.215 81 G C 1.463 176.347 174.900 -0.027 0.000 1.174 81 G CA 0.282 45.367 45.100 -0.024 0.000 0.780 81 G HN 0.157 nan 8.290 nan 0.000 0.537 82 I N 1.679 122.229 120.570 -0.033 0.000 2.286 82 I HA -0.153 3.983 4.170 -0.057 0.000 0.248 82 I C 2.384 178.489 176.117 -0.020 0.000 1.115 82 I CA 0.802 62.081 61.300 -0.035 0.000 1.392 82 I CB -1.069 36.901 38.000 -0.050 0.000 1.065 82 I HN 0.276 nan 8.210 nan 0.000 0.418 83 N N 1.042 119.739 118.700 -0.005 0.000 2.084 83 N HA -0.208 4.498 4.740 -0.057 0.000 0.190 83 N C 1.566 177.078 175.510 0.003 0.000 1.030 83 N CA 1.264 54.323 53.050 0.015 0.000 0.849 83 N CB 0.227 38.741 38.487 0.045 0.000 1.012 83 N HN 0.313 nan 8.380 nan 0.000 0.423 84 E N 0.546 120.744 120.200 -0.004 0.000 2.106 84 E HA -0.076 4.240 4.350 -0.057 0.000 0.192 84 E C 2.194 178.787 176.600 -0.013 0.000 0.984 84 E CA 0.437 56.832 56.400 -0.009 0.000 0.806 84 E CB -0.243 29.450 29.700 -0.012 0.000 0.750 84 E HN 0.243 nan 8.360 nan 0.000 0.458 85 V N 1.675 121.579 119.914 -0.017 0.000 2.307 85 V HA -0.218 3.868 4.120 -0.057 0.000 0.245 85 V C 2.422 178.506 176.094 -0.016 0.000 1.045 85 V CA 1.308 63.595 62.300 -0.021 0.000 1.024 85 V CB -0.398 31.407 31.823 -0.031 0.000 0.651 85 V HN 0.192 nan 8.190 nan 0.000 0.449 86 I N 0.390 120.953 120.570 -0.012 0.000 2.226 86 I HA -0.253 3.883 4.170 -0.057 0.000 0.245 86 I C 2.684 178.800 176.117 -0.003 0.000 1.100 86 I CA 1.454 62.751 61.300 -0.005 0.000 1.374 86 I CB -0.616 37.384 38.000 -0.000 0.000 1.057 86 I HN 0.304 nan 8.210 nan 0.000 0.413 87 A N 0.762 123.580 122.820 -0.004 0.000 1.908 87 A HA -0.212 4.074 4.320 -0.057 0.000 0.218 87 A C 2.477 180.058 177.584 -0.006 0.000 1.181 87 A CA 2.174 54.208 52.037 -0.005 0.000 0.627 87 A CB -0.758 18.238 19.000 -0.007 0.000 0.818 87 A HN 0.462 nan 8.150 nan 0.000 0.445 88 A N -1.371 121.444 122.820 -0.008 0.000 1.975 88 A HA 0.041 4.327 4.320 -0.057 0.000 0.215 88 A C 1.883 179.463 177.584 -0.008 0.000 1.170 88 A CA 1.257 53.289 52.037 -0.009 0.000 0.656 88 A CB -0.141 18.852 19.000 -0.011 0.000 0.821 88 A HN 0.410 nan 8.150 nan 0.000 0.449 89 E N -0.696 119.500 120.200 -0.008 0.000 2.340 89 E HA -0.034 4.282 4.350 -0.057 0.000 0.194 89 E C -0.047 176.551 176.600 -0.003 0.000 0.996 89 E CA 0.190 56.586 56.400 -0.007 0.000 0.869 89 E CB -0.209 29.484 29.700 -0.011 0.000 0.835 89 E HN 0.529 nan 8.360 nan 0.000 0.493 90 N N 1.429 120.129 118.700 0.000 0.000 2.686 90 N HA -0.114 4.592 4.740 -0.057 0.000 0.261 90 N C -2.617 172.899 175.510 0.009 0.000 1.001 90 N CA 0.278 53.331 53.050 0.006 0.000 0.764 90 N CB -0.409 38.081 38.487 0.006 0.000 0.898 90 N HN 0.116 nan 8.380 nan 0.000 0.544 91 P HA 0.192 nan 4.420 nan 0.000 0.276 91 P C 0.031 177.347 177.300 0.027 0.000 1.252 91 P CA -0.193 62.913 63.100 0.010 0.000 0.802 91 P CB 0.750 32.458 31.700 0.013 0.000 1.035 92 D N -0.211 120.193 120.400 0.006 0.000 2.249 92 D HA 0.134 4.740 4.640 -0.057 0.000 0.205 92 D C 0.670 177.073 176.300 0.170 0.000 0.962 92 D CA 1.067 55.098 54.000 0.051 0.000 0.860 92 D CB 0.518 41.212 40.800 -0.177 0.000 0.955 92 D HN 0.312 nan 8.370 nan 0.000 0.505 93 I N 0.410 121.046 120.570 0.110 0.000 2.722 93 I HA 0.163 4.299 4.170 -0.057 0.000 0.292 93 I C -1.806 174.371 176.117 0.101 0.000 1.267 93 I CA -0.657 60.741 61.300 0.165 0.000 1.036 93 I CB 2.369 40.538 38.000 0.282 0.000 1.281 93 I HN -0.426 nan 8.210 nan 0.000 0.423 94 V N 7.527 127.496 119.914 0.093 0.000 2.459 94 V HA 0.477 4.563 4.120 -0.057 0.000 0.295 94 V C -0.239 175.912 176.094 0.096 0.000 1.029 94 V CA -0.517 61.825 62.300 0.071 0.000 0.874 94 V CB 1.663 33.512 31.823 0.044 0.000 0.985 94 V HN 0.471 nan 8.190 nan 0.000 0.438 95 L N 6.103 127.389 121.223 0.106 0.000 2.305 95 L HA 0.722 5.028 4.340 -0.057 0.000 0.284 95 L C -0.320 176.642 176.870 0.154 0.000 1.013 95 L CA -0.728 54.203 54.840 0.151 0.000 0.819 95 L CB 1.777 43.919 42.059 0.137 0.000 1.227 95 L HN 0.595 nan 8.230 nan 0.000 0.417 96 V N -0.840 119.182 119.914 0.181 0.000 2.815 96 V HA 0.561 4.647 4.120 -0.057 0.000 0.314 96 V C -0.726 175.545 176.094 0.296 0.000 1.064 96 V CA -0.685 61.734 62.300 0.199 0.000 0.952 96 V CB 2.038 33.934 31.823 0.123 0.000 1.020 96 V HN 0.739 nan 8.190 nan 0.000 0.439 97 H N 1.260 120.440 119.070 0.184 0.000 2.469 97 H HA 0.558 5.080 4.556 -0.057 0.000 0.342 97 H C 0.863 176.297 175.328 0.176 0.000 1.115 97 H CA 0.700 56.835 56.048 0.146 0.000 1.204 97 H CB 1.576 31.370 29.762 0.053 0.000 1.492 97 H HN 1.359 nan 8.280 nan 0.000 0.499 98 G N 4.713 113.278 108.800 -0.392 0.000 2.690 98 G HA2 -0.416 3.510 3.960 -0.057 0.000 0.334 98 G HA3 -0.416 3.510 3.960 -0.057 0.000 0.334 98 G C 0.362 175.388 174.900 0.210 0.000 1.250 98 G CA 1.362 46.396 45.100 -0.111 0.000 0.994 98 G HN 0.792 nan 8.290 nan 0.000 0.549 99 D N -0.292 120.180 120.400 0.119 0.000 2.563 99 D HA 0.338 4.944 4.640 -0.057 0.000 0.237 99 D C 1.032 177.359 176.300 0.045 0.000 1.282 99 D CA 0.899 54.937 54.000 0.064 0.000 0.816 99 D CB -0.427 40.379 40.800 0.009 0.000 1.066 99 D HN 0.852 nan 8.370 nan 0.000 0.501 100 T N -3.583 111.022 114.554 0.084 0.000 2.828 100 T HA 0.216 4.532 4.350 -0.057 0.000 0.290 100 T C 1.337 176.080 174.700 0.072 0.000 1.019 100 T CA -0.233 61.903 62.100 0.059 0.000 1.031 100 T CB 1.446 70.358 68.868 0.073 0.000 1.001 100 T HN -0.100 nan 8.240 nan 0.000 0.531 101 T N 1.381 115.967 114.554 0.053 0.000 2.788 101 T HA -0.122 4.194 4.350 -0.057 0.000 0.268 101 T C 2.352 177.118 174.700 0.110 0.000 1.044 101 T CA 1.947 64.108 62.100 0.101 0.000 1.139 101 T CB -0.872 68.028 68.868 0.054 0.000 0.867 101 T HN 0.975 nan 8.240 nan 0.000 0.454 102 T N 0.452 115.043 114.554 0.061 0.000 2.746 102 T HA -0.092 4.224 4.350 -0.057 0.000 0.267 102 T C 2.277 176.992 174.700 0.025 0.000 1.039 102 T CA 1.548 63.664 62.100 0.028 0.000 1.142 102 T CB -0.653 68.227 68.868 0.021 0.000 0.866 102 T HN 0.248 nan 8.240 nan 0.000 0.444 103 S N 1.415 117.158 115.700 0.073 0.000 2.359 103 S HA -0.004 4.432 4.470 -0.057 0.000 0.224 103 S C 1.485 176.108 174.600 0.038 0.000 1.035 103 S CA 1.337 59.584 58.200 0.078 0.000 1.018 103 S CB -0.718 62.566 63.200 0.140 0.000 0.876 103 S HN 0.586 nan 8.310 nan 0.000 0.448 104 F N 2.855 122.770 119.950 -0.058 0.000 2.095 104 F HA -0.136 4.356 4.527 -0.058 0.000 0.298 104 F C 2.296 178.046 175.800 -0.085 0.000 1.104 104 F CA 1.189 59.131 58.000 -0.098 0.000 1.232 104 F CB -1.001 37.938 39.000 -0.100 0.000 0.987 104 F HN 0.161 nan 8.300 nan 0.000 0.475 105 A N 0.522 123.032 122.820 -0.517 0.000 1.972 105 A HA -0.001 4.285 4.320 -0.057 0.000 0.219 105 A C 2.421 179.785 177.584 -0.367 0.000 1.169 105 A CA 1.791 53.486 52.037 -0.570 0.000 0.635 105 A CB -1.564 17.296 19.000 -0.233 0.000 0.810 105 A HN 0.590 nan 8.150 nan 0.000 0.446 106 A N -0.529 122.161 122.820 -0.216 0.000 1.930 106 A HA 0.192 4.478 4.320 -0.057 0.000 0.217 106 A C 2.379 179.874 177.584 -0.149 0.000 1.175 106 A CA 1.720 53.676 52.037 -0.135 0.000 0.627 106 A CB -1.262 17.700 19.000 -0.063 0.000 0.815 106 A HN 0.676 nan 8.150 nan 0.000 0.443 107 G N -0.179 108.513 108.800 -0.180 0.000 2.418 107 G HA2 -0.138 3.788 3.960 -0.057 0.000 0.217 107 G HA3 -0.138 3.788 3.960 -0.057 0.000 0.217 107 G C 1.471 176.252 174.900 -0.198 0.000 1.158 107 G CA 1.178 46.188 45.100 -0.151 0.000 0.771 107 G HN 0.433 nan 8.290 nan 0.000 0.545 108 L N 1.420 122.411 121.223 -0.388 0.000 2.046 108 L HA 0.122 4.428 4.340 -0.057 0.000 0.208 108 L C 3.066 179.691 176.870 -0.408 0.000 1.077 108 L CA 2.091 56.648 54.840 -0.473 0.000 0.747 108 L CB -0.723 40.922 42.059 -0.690 0.000 0.896 108 L HN 0.239 nan 8.230 nan 0.000 0.432 109 A N -1.894 120.775 122.820 -0.252 0.000 1.933 109 A HA -0.189 4.097 4.320 -0.057 0.000 0.218 109 A C 2.245 179.809 177.584 -0.034 0.000 1.175 109 A CA 2.177 54.164 52.037 -0.083 0.000 0.628 109 A CB -1.085 17.882 19.000 -0.055 0.000 0.814 109 A HN 0.508 nan 8.150 nan 0.000 0.444 110 T N -0.815 113.710 114.554 -0.048 0.000 2.777 110 T HA -0.115 4.201 4.350 -0.057 0.000 0.266 110 T C 1.612 176.327 174.700 0.026 0.000 1.040 110 T CA 1.522 63.621 62.100 -0.002 0.000 1.141 110 T CB -0.387 68.483 68.868 0.004 0.000 0.868 110 T HN 0.526 nan 8.240 nan 0.000 0.444 111 F N 1.109 120.985 119.950 -0.124 0.000 2.171 111 F HA -0.107 4.386 4.527 -0.057 0.000 0.300 111 F C 1.805 177.617 175.800 0.021 0.000 1.090 111 F CA 0.922 58.867 58.000 -0.091 0.000 1.293 111 F CB -0.462 38.435 39.000 -0.172 0.000 1.013 111 F HN 0.117 nan 8.300 nan 0.000 0.486 112 Y N 0.419 120.616 120.300 -0.172 0.000 2.421 112 Y HA -0.112 4.404 4.550 -0.056 0.000 0.292 112 Y C 2.155 177.912 175.900 -0.238 0.000 1.136 112 Y CA 0.828 58.774 58.100 -0.257 0.000 1.255 112 Y CB -0.938 37.477 38.460 -0.075 0.000 0.991 112 Y HN 0.224 nan 8.280 nan 0.000 0.552 113 Q N -0.114 119.672 119.800 -0.023 0.000 2.319 113 Q HA 0.018 4.324 4.340 -0.057 0.000 0.202 113 Q C 0.089 176.047 176.000 -0.070 0.000 0.896 113 Q CA 0.127 55.909 55.803 -0.035 0.000 0.942 113 Q CB 0.098 28.834 28.738 -0.004 0.000 1.083 113 Q HN 0.544 nan 8.270 nan 0.000 0.510 114 Q N 0.677 120.389 119.800 -0.148 0.000 2.468 114 Q HA -0.161 4.145 4.340 -0.057 0.000 0.289 114 Q C -0.564 175.425 176.000 -0.018 0.000 1.299 114 Q CA 0.745 56.477 55.803 -0.118 0.000 0.838 114 Q CB -0.641 28.034 28.738 -0.105 0.000 1.195 114 Q HN 0.074 nan 8.270 nan 0.000 0.456 115 K N 0.400 120.804 120.400 0.007 0.000 2.156 115 K HA 0.451 4.737 4.320 -0.057 0.000 0.250 115 K C 0.189 176.829 176.600 0.067 0.000 0.955 115 K CA -0.862 55.455 56.287 0.049 0.000 0.855 115 K CB 1.150 33.677 32.500 0.046 0.000 1.101 115 K HN 0.255 nan 8.250 nan 0.000 0.434 116 M N 2.586 122.241 119.600 0.093 0.000 2.252 116 M HA 0.020 4.466 4.480 -0.057 0.000 0.348 116 M C -0.796 175.538 176.300 0.056 0.000 1.334 116 M CA -0.246 55.094 55.300 0.066 0.000 1.071 116 M CB 0.231 32.882 32.600 0.085 0.000 1.763 116 M HN 0.338 nan 8.290 nan 0.000 0.452 117 L N 5.746 126.976 121.223 0.012 0.000 2.325 117 L HA 0.729 5.035 4.340 -0.057 0.000 0.281 117 L C -0.446 176.396 176.870 -0.046 0.000 1.004 117 L CA 0.058 54.898 54.840 0.000 0.000 0.823 117 L CB 1.623 43.671 42.059 -0.017 0.000 1.236 117 L HN 0.692 nan 8.230 nan 0.000 0.415 118 G N 2.942 111.760 108.800 0.030 0.000 2.372 118 G HA2 0.307 4.233 3.960 -0.057 0.000 0.323 118 G HA3 0.307 4.233 3.960 -0.057 0.000 0.323 118 G C -1.436 173.537 174.900 0.121 0.000 1.152 118 G CA -0.314 44.807 45.100 0.035 0.000 0.906 118 G HN 0.788 nan 8.290 nan 0.000 0.460 119 H N 2.875 121.838 119.070 -0.178 0.000 2.638 119 H HA 0.377 4.901 4.556 -0.055 0.000 0.303 119 H C -0.689 174.708 175.328 0.114 0.000 1.034 119 H CA -0.615 55.401 56.048 -0.055 0.000 1.225 119 H CB 1.374 31.051 29.762 -0.141 0.000 1.394 119 H HN 0.209 nan 8.280 nan 0.000 0.477 120 V N 5.743 125.721 119.914 0.106 0.000 2.488 120 V HA -0.015 4.071 4.120 -0.057 0.000 0.277 120 V C 0.620 176.454 176.094 -0.433 0.000 1.046 120 V CA 0.016 62.350 62.300 0.057 0.000 0.986 120 V CB 0.842 32.738 31.823 0.122 0.000 0.989 120 V HN 1.016 nan 8.190 nan 0.000 0.475 121 E N 2.871 122.893 120.200 -0.297 0.000 2.326 121 E HA -0.162 4.154 4.350 -0.057 0.000 0.195 121 E C -0.378 175.912 176.600 -0.516 0.000 1.367 121 E CA 0.408 56.590 56.400 -0.363 0.000 0.666 121 E CB -0.792 28.611 29.700 -0.496 0.000 1.147 121 E HN 1.022 nan 8.360 nan 0.000 0.384 122 A N 1.343 123.951 122.820 -0.352 0.000 2.330 122 A HA 0.778 5.064 4.320 -0.057 0.000 0.327 122 A C 1.234 178.793 177.584 -0.041 0.000 1.155 122 A CA 0.458 52.343 52.037 -0.252 0.000 0.803 122 A CB 1.642 20.623 19.000 -0.032 0.000 1.208 122 A HN 1.309 nan 8.150 nan 0.000 0.477 123 G N 0.707 109.506 108.800 -0.002 0.000 2.184 123 G HA2 -0.140 3.786 3.960 -0.057 0.000 0.206 123 G HA3 -0.140 3.786 3.960 -0.057 0.000 0.206 123 G C 0.066 174.908 174.900 -0.096 0.000 0.995 123 G CA -0.042 45.034 45.100 -0.041 0.000 0.651 123 G HN 0.788 nan 8.290 nan 0.000 0.511 124 L N 1.358 122.521 121.223 -0.100 0.000 2.416 124 L HA 0.608 4.914 4.340 -0.057 0.000 0.272 124 L C 0.620 177.325 176.870 -0.275 0.000 1.161 124 L CA -0.183 54.577 54.840 -0.134 0.000 0.845 124 L CB 0.505 42.508 42.059 -0.093 0.000 1.119 124 L HN 0.076 nan 8.230 nan 0.000 0.464 125 R N 0.958 121.222 120.500 -0.394 0.000 2.698 125 R HA 0.325 4.631 4.340 -0.057 0.000 0.275 125 R C 0.330 176.297 176.300 -0.556 0.000 1.001 125 R CA -0.417 55.251 56.100 -0.719 0.000 0.896 125 R CB 1.909 31.187 30.300 -1.703 0.000 1.218 125 R HN 0.722 nan 8.270 nan 0.000 0.462 126 T N -3.890 110.410 114.554 -0.424 0.000 2.985 126 T HA 0.096 4.412 4.350 -0.057 0.000 0.254 126 T C 0.416 175.111 174.700 -0.008 0.000 1.021 126 T CA -0.140 61.872 62.100 -0.147 0.000 0.957 126 T CB -0.028 68.812 68.868 -0.048 0.000 1.047 126 T HN 0.735 nan 8.240 nan 0.000 0.511 127 W N 1.089 122.384 121.300 -0.010 0.000 3.207 127 W HA -0.193 4.434 4.660 -0.055 0.000 0.291 127 W C 0.034 176.534 176.519 -0.031 0.000 1.105 127 W CA 0.181 57.512 57.345 -0.023 0.000 0.612 127 W CB -2.185 27.265 29.460 -0.017 0.000 2.140 127 W HN 0.354 nan 8.180 nan 0.000 1.420 128 N N 1.330 120.086 118.700 0.092 0.000 2.518 128 N HA 0.190 4.897 4.740 -0.057 0.000 0.254 128 N C 1.100 176.598 175.510 -0.020 0.000 0.979 128 N CA -0.118 52.963 53.050 0.051 0.000 0.930 128 N CB 0.913 39.446 38.487 0.075 0.000 1.152 128 N HN 0.320 nan 8.380 nan 0.000 0.505 129 K N 2.117 122.440 120.400 -0.127 0.000 2.442 129 K HA -0.121 4.165 4.320 -0.057 0.000 0.199 129 K C -0.106 176.360 176.600 -0.224 0.000 1.044 129 K CA 1.346 57.480 56.287 -0.255 0.000 0.941 129 K CB -0.070 32.166 32.500 -0.440 0.000 0.759 129 K HN 0.403 nan 8.250 nan 0.000 0.472 130 Y N 0.524 120.888 120.300 0.106 0.000 2.531 130 Y HA 0.312 4.828 4.550 -0.057 0.000 0.249 130 Y C -0.075 175.896 175.900 0.118 0.000 1.168 130 Y CA -0.880 57.291 58.100 0.118 0.000 1.226 130 Y CB 1.194 39.643 38.460 -0.019 0.000 1.177 130 Y HN 0.019 nan 8.280 nan 0.000 0.527 131 S N 2.298 118.119 115.700 0.203 0.000 2.536 131 S HA 0.355 4.791 4.470 -0.057 0.000 0.246 131 S C -3.181 171.463 174.600 0.074 0.000 1.077 131 S CA -1.176 57.108 58.200 0.140 0.000 1.091 131 S CB 0.997 64.264 63.200 0.110 0.000 1.148 131 S HN -0.127 nan 8.310 nan 0.000 0.447 132 P HA 0.346 nan 4.420 nan 0.000 0.278 132 P C -1.061 176.328 177.300 0.149 0.000 1.238 132 P CA -0.455 62.702 63.100 0.094 0.000 0.794 132 P CB 0.521 32.243 31.700 0.037 0.000 0.955 133 F N 5.563 125.543 119.950 0.049 0.000 2.444 133 F HA 0.471 4.964 4.527 -0.056 0.000 0.342 133 F C -1.937 173.890 175.800 0.045 0.000 1.121 133 F CA -2.773 55.269 58.000 0.069 0.000 0.997 133 F CB 2.080 41.162 39.000 0.137 0.000 1.130 133 F HN 0.161 nan 8.300 nan 0.000 0.454 134 P HA 0.158 nan 4.420 nan 0.000 0.263 134 P C 0.203 177.317 177.300 -0.311 0.000 1.448 134 P CA 0.246 62.884 63.100 -0.771 0.000 0.983 134 P CB 0.491 31.625 31.700 -0.944 0.000 1.481 135 E N 0.938 121.033 120.200 -0.175 0.000 2.085 135 E HA -0.226 4.090 4.350 -0.057 0.000 0.194 135 E C 1.933 178.468 176.600 -0.107 0.000 0.994 135 E CA 1.406 57.742 56.400 -0.107 0.000 0.801 135 E CB -0.441 29.225 29.700 -0.056 0.000 0.743 135 E HN 0.284 nan 8.360 nan 0.000 0.453 136 E N 0.139 120.282 120.200 -0.095 0.000 2.031 136 E HA -0.199 4.117 4.350 -0.057 0.000 0.193 136 E C 1.890 178.401 176.600 -0.148 0.000 0.994 136 E CA 1.295 57.625 56.400 -0.117 0.000 0.800 136 E CB -0.205 29.440 29.700 -0.093 0.000 0.752 136 E HN 0.177 nan 8.360 nan 0.000 0.447 137 M N 0.711 120.215 119.600 -0.160 0.000 2.117 137 M HA -0.115 4.332 4.480 -0.057 0.000 0.262 137 M C 1.445 177.571 176.300 -0.289 0.000 1.065 137 M CA 1.560 56.734 55.300 -0.210 0.000 1.114 137 M CB -0.544 31.931 32.600 -0.208 0.000 1.361 137 M HN 0.082 nan 8.290 nan 0.000 0.408 138 N N 0.737 119.263 118.700 -0.290 0.000 2.036 138 N HA -0.207 4.499 4.740 -0.057 0.000 0.195 138 N C 1.664 177.066 175.510 -0.181 0.000 1.037 138 N CA 2.050 54.928 53.050 -0.288 0.000 0.855 138 N CB -0.716 37.685 38.487 -0.144 0.000 1.033 138 N HN 0.612 nan 8.380 nan 0.000 0.423 139 R N 0.889 121.319 120.500 -0.117 0.000 2.148 139 R HA 0.013 4.319 4.340 -0.057 0.000 0.223 139 R C 1.643 177.892 176.300 -0.086 0.000 1.088 139 R CA 0.982 57.049 56.100 -0.054 0.000 0.985 139 R CB -0.382 29.928 30.300 0.018 0.000 0.880 139 R HN 0.352 nan 8.270 nan 0.000 0.451 140 Q N 0.940 120.662 119.800 -0.130 0.000 2.137 140 Q HA 0.042 4.348 4.340 -0.057 0.000 0.198 140 Q C 2.297 178.231 176.000 -0.111 0.000 0.960 140 Q CA 1.073 56.810 55.803 -0.109 0.000 0.847 140 Q CB 0.011 28.684 28.738 -0.109 0.000 0.915 140 Q HN 0.356 nan 8.270 nan 0.000 0.448 141 L N -0.082 121.035 121.223 -0.177 0.000 2.027 141 L HA -0.154 4.152 4.340 -0.057 0.000 0.206 141 L C 2.401 179.231 176.870 -0.065 0.000 1.074 141 L CA 1.201 55.944 54.840 -0.161 0.000 0.745 141 L CB -0.573 41.245 42.059 -0.402 0.000 0.898 141 L HN 0.201 nan 8.230 nan 0.000 0.433 142 T N -0.321 114.179 114.554 -0.091 0.000 2.788 142 T HA -0.129 4.187 4.350 -0.057 0.000 0.268 142 T C 1.815 176.373 174.700 -0.236 0.000 1.044 142 T CA 1.308 63.289 62.100 -0.198 0.000 1.139 142 T CB -0.501 68.097 68.868 -0.450 0.000 0.867 142 T HN 0.571 nan 8.240 nan 0.000 0.454 143 G N 0.705 109.430 108.800 -0.125 0.000 2.432 143 G HA2 -0.150 3.776 3.960 -0.057 0.000 0.219 143 G HA3 -0.150 3.776 3.960 -0.057 0.000 0.219 143 G C 1.642 176.611 174.900 0.115 0.000 1.135 143 G CA 0.641 45.799 45.100 0.097 0.000 0.767 143 G HN 0.444 nan 8.290 nan 0.000 0.550 144 V N 0.709 120.623 119.914 -0.000 0.000 2.548 144 V HA -0.030 4.056 4.120 -0.057 0.000 0.249 144 V C 2.733 178.783 176.094 -0.074 0.000 1.055 144 V CA 1.592 63.878 62.300 -0.024 0.000 1.065 144 V CB -0.168 31.619 31.823 -0.059 0.000 0.681 144 V HN 0.387 nan 8.190 nan 0.000 0.462 145 M N -0.369 119.160 119.600 -0.118 0.000 2.476 145 M HA 0.215 4.661 4.480 -0.057 0.000 0.262 145 M C 1.116 177.351 176.300 -0.108 0.000 1.111 145 M CA 0.321 55.520 55.300 -0.169 0.000 1.127 145 M CB -0.095 32.391 32.600 -0.190 0.000 1.376 145 M HN 0.284 nan 8.290 nan 0.000 0.465 146 A N 1.043 123.777 122.820 -0.143 0.000 2.462 146 A HA 0.036 4.322 4.320 -0.057 0.000 0.243 146 A C 0.424 177.869 177.584 -0.232 0.000 1.076 146 A CA -0.129 51.762 52.037 -0.244 0.000 0.773 146 A CB 0.199 18.920 19.000 -0.464 0.000 1.010 146 A HN 0.318 nan 8.150 nan 0.000 0.493 147 D N 0.430 120.704 120.400 -0.210 0.000 2.324 147 D HA 0.132 4.738 4.640 -0.057 0.000 0.212 147 D C 0.134 176.319 176.300 -0.192 0.000 0.984 147 D CA 0.956 54.871 54.000 -0.141 0.000 0.885 147 D CB 0.447 41.182 40.800 -0.109 0.000 0.996 147 D HN 0.518 nan 8.370 nan 0.000 0.505 148 I N 0.971 121.337 120.570 -0.340 0.000 2.569 148 I HA 0.143 4.279 4.170 -0.057 0.000 0.290 148 I C -1.354 174.350 176.117 -0.687 0.000 1.088 148 I CA -0.612 60.479 61.300 -0.348 0.000 1.047 148 I CB 2.090 39.935 38.000 -0.258 0.000 1.237 148 I HN -0.147 nan 8.210 nan 0.000 0.421 149 H N 7.403 126.256 119.070 -0.362 0.000 2.481 149 H HA 0.348 4.869 4.556 -0.057 0.000 0.333 149 H C -1.457 173.653 175.328 -0.363 0.000 1.066 149 H CA -0.449 55.391 56.048 -0.346 0.000 1.209 149 H CB 1.461 31.158 29.762 -0.109 0.000 1.445 149 H HN 0.362 nan 8.280 nan 0.000 0.488 150 F N 1.373 121.422 119.950 0.165 0.000 2.293 150 F HA 0.207 4.702 4.527 -0.053 0.000 0.370 150 F C 0.596 176.425 175.800 0.048 0.000 1.090 150 F CA -0.564 57.508 58.000 0.120 0.000 1.133 150 F CB 0.918 39.935 39.000 0.028 0.000 1.360 150 F HN 0.229 nan 8.300 nan 0.000 0.489 151 S N 4.882 120.714 115.700 0.220 0.000 2.525 151 S HA 0.270 4.706 4.470 -0.057 0.000 0.278 151 S C -1.579 173.113 174.600 0.152 0.000 1.234 151 S CA -1.041 57.236 58.200 0.129 0.000 1.058 151 S CB 1.476 64.737 63.200 0.103 0.000 0.983 151 S HN 0.364 nan 8.310 nan 0.000 0.495 152 P HA 0.035 nan 4.420 nan 0.000 0.231 152 P C 0.425 177.861 177.300 0.226 0.000 1.168 152 P CA 0.724 63.916 63.100 0.153 0.000 0.779 152 P CB -0.034 31.758 31.700 0.153 0.000 0.844 153 T N -5.100 109.571 114.554 0.195 0.000 2.787 153 T HA 0.337 4.653 4.350 -0.057 0.000 0.297 153 T C 0.773 175.541 174.700 0.113 0.000 1.221 153 T CA -0.839 61.362 62.100 0.168 0.000 1.006 153 T CB 2.079 71.011 68.868 0.107 0.000 1.328 153 T HN -0.227 nan 8.240 nan 0.000 0.509 154 K N -0.103 120.337 120.400 0.068 0.000 2.097 154 K HA -0.144 4.142 4.320 -0.057 0.000 0.205 154 K C 2.192 178.814 176.600 0.037 0.000 1.050 154 K CA 1.570 57.880 56.287 0.037 0.000 0.938 154 K CB -0.218 32.283 32.500 0.001 0.000 0.718 154 K HN 0.601 nan 8.250 nan 0.000 0.442 155 Q N 0.638 120.462 119.800 0.039 0.000 2.096 155 Q HA -0.136 4.170 4.340 -0.057 0.000 0.204 155 Q C 1.702 177.742 176.000 0.067 0.000 0.982 155 Q CA 2.103 57.938 55.803 0.054 0.000 0.850 155 Q CB -0.343 28.430 28.738 0.058 0.000 0.901 155 Q HN 0.401 nan 8.270 nan 0.000 0.422 156 A N 0.446 123.305 122.820 0.066 0.000 1.930 156 A HA -0.188 4.098 4.320 -0.057 0.000 0.217 156 A C 2.061 179.662 177.584 0.028 0.000 1.175 156 A CA 1.675 53.739 52.037 0.046 0.000 0.627 156 A CB -0.627 18.406 19.000 0.055 0.000 0.815 156 A HN 0.436 nan 8.150 nan 0.000 0.443 157 K N -0.050 120.369 120.400 0.032 0.000 2.026 157 K HA -0.187 4.099 4.320 -0.057 0.000 0.208 157 K C 1.866 178.464 176.600 -0.003 0.000 1.048 157 K CA 1.706 57.994 56.287 0.001 0.000 0.929 157 K CB -0.208 32.296 32.500 0.008 0.000 0.713 157 K HN 0.600 nan 8.250 nan 0.000 0.439 158 E N 0.288 120.502 120.200 0.024 0.000 2.110 158 E HA -0.179 4.137 4.350 -0.057 0.000 0.193 158 E C 1.855 178.501 176.600 0.077 0.000 0.988 158 E CA 1.168 57.589 56.400 0.034 0.000 0.804 158 E CB -0.073 29.650 29.700 0.038 0.000 0.745 158 E HN 0.350 nan 8.360 nan 0.000 0.458 159 N N 0.783 119.559 118.700 0.127 0.000 2.104 159 N HA -0.155 4.551 4.740 -0.057 0.000 0.190 159 N C 1.894 177.516 175.510 0.187 0.000 1.024 159 N CA 0.940 54.148 53.050 0.263 0.000 0.853 159 N CB -0.271 38.325 38.487 0.182 0.000 1.008 159 N HN 0.171 nan 8.380 nan 0.000 0.424 160 L N 0.508 121.752 121.223 0.036 0.000 2.027 160 L HA -0.070 4.236 4.340 -0.057 0.000 0.206 160 L C 2.225 179.068 176.870 -0.046 0.000 1.074 160 L CA 0.717 55.521 54.840 -0.060 0.000 0.745 160 L CB -0.440 41.482 42.059 -0.229 0.000 0.898 160 L HN 0.114 nan 8.230 nan 0.000 0.433 161 L N -0.256 120.945 121.223 -0.037 0.000 2.079 161 L HA -0.204 4.103 4.340 -0.057 0.000 0.210 161 L C 2.770 179.634 176.870 -0.011 0.000 1.081 161 L CA 1.165 55.984 54.840 -0.034 0.000 0.752 161 L CB -0.778 41.261 42.059 -0.032 0.000 0.896 161 L HN 0.254 nan 8.230 nan 0.000 0.433 162 A N -0.400 122.431 122.820 0.019 0.000 2.121 162 A HA -0.160 4.127 4.320 -0.057 0.000 0.218 162 A C 1.894 179.480 177.584 0.003 0.000 1.154 162 A CA 1.211 53.247 52.037 -0.002 0.000 0.679 162 A CB -0.345 18.645 19.000 -0.017 0.000 0.795 162 A HN 0.484 nan 8.150 nan 0.000 0.458 163 E N -1.465 118.762 120.200 0.044 0.000 2.463 163 E HA 0.298 4.614 4.350 -0.057 0.000 0.193 163 E C 0.994 177.598 176.600 0.006 0.000 1.041 163 E CA 0.193 56.620 56.400 0.044 0.000 0.879 163 E CB 0.006 29.760 29.700 0.090 0.000 0.997 163 E HN 0.670 nan 8.360 nan 0.000 0.478 164 G N 2.137 110.930 108.800 -0.011 0.000 2.148 164 G HA2 -0.255 3.671 3.960 -0.057 0.000 0.254 164 G HA3 -0.255 3.671 3.960 -0.057 0.000 0.254 164 G C 0.165 175.050 174.900 -0.025 0.000 0.981 164 G CA -0.077 45.012 45.100 -0.018 0.000 0.670 164 G HN 0.012 nan 8.290 nan 0.000 0.528 165 K N 0.830 121.202 120.400 -0.047 0.000 2.355 165 K HA 0.205 4.491 4.320 -0.057 0.000 0.270 165 K C 0.159 176.724 176.600 -0.059 0.000 1.003 165 K CA -0.499 55.746 56.287 -0.070 0.000 0.957 165 K CB 0.606 32.985 32.500 -0.202 0.000 0.939 165 K HN 0.260 nan 8.250 nan 0.000 0.482 166 D N 3.246 123.629 120.400 -0.028 0.000 2.363 166 D HA 0.039 4.645 4.640 -0.057 0.000 0.263 166 D C -1.630 174.638 176.300 -0.054 0.000 1.258 166 D CA -2.006 51.980 54.000 -0.024 0.000 0.907 166 D CB 0.851 41.655 40.800 0.007 0.000 1.107 166 D HN 0.084 nan 8.370 nan 0.000 0.495 167 P HA -0.166 nan 4.420 nan 0.000 0.217 167 P C 0.803 178.018 177.300 -0.141 0.000 1.148 167 P CA 1.387 64.429 63.100 -0.097 0.000 0.834 167 P CB 0.149 31.805 31.700 -0.073 0.000 0.783 168 A N -0.962 121.792 122.820 -0.110 0.000 2.209 168 A HA -0.048 4.238 4.320 -0.057 0.000 0.212 168 A C 1.811 179.290 177.584 -0.175 0.000 1.158 168 A CA 1.699 53.653 52.037 -0.137 0.000 0.742 168 A CB -1.351 17.619 19.000 -0.050 0.000 0.790 168 A HN 0.351 nan 8.150 nan 0.000 0.472 169 T N -2.820 111.666 114.554 -0.112 0.000 3.054 169 T HA 0.495 4.811 4.350 -0.057 0.000 0.255 169 T C 0.210 174.906 174.700 -0.006 0.000 1.035 169 T CA -0.205 61.894 62.100 -0.002 0.000 0.941 169 T CB -0.417 68.514 68.868 0.105 0.000 1.026 169 T HN 0.227 nan 8.240 nan 0.000 0.533 170 I N 1.458 121.898 120.570 -0.216 0.000 2.362 170 I HA 0.513 4.649 4.170 -0.057 0.000 0.289 170 I C -1.191 174.746 176.117 -0.300 0.000 0.994 170 I CA -1.226 59.999 61.300 -0.125 0.000 1.158 170 I CB 1.436 39.361 38.000 -0.124 0.000 1.315 170 I HN 0.020 nan 8.210 nan 0.000 0.451 171 F N 5.033 125.046 119.950 0.105 0.000 2.467 171 F HA 0.400 4.893 4.527 -0.057 0.000 0.336 171 F C 0.109 176.017 175.800 0.180 0.000 1.123 171 F CA -1.016 57.084 58.000 0.165 0.000 0.964 171 F CB 1.866 41.021 39.000 0.259 0.000 1.136 171 F HN 0.033 nan 8.300 nan 0.000 0.447 172 V N 2.785 122.878 119.914 0.300 0.000 2.338 172 V HA 0.075 4.161 4.120 -0.057 0.000 0.255 172 V C 0.861 177.164 176.094 0.348 0.000 1.082 172 V CA 0.223 62.689 62.300 0.277 0.000 0.951 172 V CB 0.201 32.154 31.823 0.217 0.000 1.102 172 V HN 1.016 nan 8.190 nan 0.000 0.489 173 T N 0.616 115.346 114.554 0.294 0.000 3.037 173 T HA 0.458 4.774 4.350 -0.057 0.000 0.251 173 T C 0.966 175.651 174.700 -0.024 0.000 1.079 173 T CA 0.444 62.656 62.100 0.187 0.000 1.067 173 T CB 0.377 69.322 68.868 0.127 0.000 0.948 173 T HN 1.430 nan 8.240 nan 0.000 0.496 174 G N 1.354 110.142 108.800 -0.020 0.000 2.712 174 G HA2 -0.097 3.829 3.960 -0.057 0.000 0.683 174 G HA3 -0.097 3.829 3.960 -0.057 0.000 0.683 174 G C -1.101 173.726 174.900 -0.122 0.000 1.320 174 G CA -0.567 44.344 45.100 -0.315 0.000 0.847 174 G HN 0.565 nan 8.290 nan 0.000 0.553 175 N N 0.205 118.851 118.700 -0.090 0.000 2.422 175 N HA 0.403 5.109 4.740 -0.057 0.000 0.266 175 N C 1.952 177.408 175.510 -0.091 0.000 1.007 175 N CA 0.478 53.505 53.050 -0.038 0.000 0.941 175 N CB 1.299 39.799 38.487 0.021 0.000 1.115 175 N HN 1.009 nan 8.380 nan 0.000 0.492 176 T N 0.841 115.343 114.554 -0.088 0.000 2.946 176 T HA -0.144 4.172 4.350 -0.057 0.000 0.271 176 T C 1.745 176.363 174.700 -0.136 0.000 1.104 176 T CA 1.151 63.173 62.100 -0.129 0.000 1.114 176 T CB -0.135 68.650 68.868 -0.139 0.000 0.867 176 T HN 0.464 nan 8.240 nan 0.000 0.513 177 A N 1.639 124.400 122.820 -0.099 0.000 1.948 177 A HA 0.014 4.300 4.320 -0.057 0.000 0.220 177 A C 2.179 179.691 177.584 -0.119 0.000 1.177 177 A CA 1.618 53.596 52.037 -0.098 0.000 0.636 177 A CB -0.760 18.206 19.000 -0.056 0.000 0.815 177 A HN 0.531 nan 8.150 nan 0.000 0.449 178 I N 0.642 121.143 120.570 -0.115 0.000 2.315 178 I HA -0.185 3.951 4.170 -0.057 0.000 0.248 178 I C 1.670 177.678 176.117 -0.181 0.000 1.117 178 I CA 1.534 62.755 61.300 -0.131 0.000 1.404 178 I CB -0.675 37.258 38.000 -0.112 0.000 1.071 178 I HN 0.228 nan 8.210 nan 0.000 0.419 179 D N 0.968 121.251 120.400 -0.195 0.000 2.117 179 D HA -0.159 4.447 4.640 -0.057 0.000 0.197 179 D C 2.340 178.562 176.300 -0.130 0.000 0.987 179 D CA 1.588 55.460 54.000 -0.213 0.000 0.829 179 D CB -0.458 40.227 40.800 -0.193 0.000 0.961 179 D HN 0.332 nan 8.370 nan 0.000 0.460 180 A N 0.552 123.314 122.820 -0.096 0.000 1.986 180 A HA -0.171 4.115 4.320 -0.057 0.000 0.220 180 A C 2.217 179.772 177.584 -0.048 0.000 1.171 180 A CA 1.012 53.079 52.037 0.051 0.000 0.640 180 A CB -0.851 18.138 19.000 -0.018 0.000 0.811 180 A HN 0.258 nan 8.150 nan 0.000 0.451 181 L N -0.942 120.149 121.223 -0.219 0.000 2.131 181 L HA -0.203 4.103 4.340 -0.057 0.000 0.210 181 L C 2.359 179.130 176.870 -0.166 0.000 1.092 181 L CA 1.584 56.264 54.840 -0.266 0.000 0.759 181 L CB -0.432 41.484 42.059 -0.239 0.000 0.903 181 L HN 0.376 nan 8.230 nan 0.000 0.435 182 K N -0.787 119.525 120.400 -0.146 0.000 2.283 182 K HA -0.081 4.205 4.320 -0.057 0.000 0.202 182 K C 1.854 178.379 176.600 -0.124 0.000 1.048 182 K CA 1.388 57.597 56.287 -0.130 0.000 0.948 182 K CB -0.084 32.324 32.500 -0.154 0.000 0.742 182 K HN 0.293 nan 8.250 nan 0.000 0.458 183 T N -0.293 114.168 114.554 -0.155 0.000 3.033 183 T HA -0.062 4.254 4.350 -0.057 0.000 0.248 183 T C 2.056 176.610 174.700 -0.243 0.000 1.040 183 T CA 1.312 63.246 62.100 -0.277 0.000 1.133 183 T CB 0.113 68.592 68.868 -0.649 0.000 0.895 183 T HN 0.400 nan 8.240 nan 0.000 0.465 184 T N 0.305 114.762 114.554 -0.162 0.000 2.978 184 T HA 0.121 4.437 4.350 -0.057 0.000 0.262 184 T C 0.921 175.602 174.700 -0.031 0.000 1.063 184 T CA 0.114 62.187 62.100 -0.045 0.000 1.140 184 T CB -0.591 68.358 68.868 0.135 0.000 0.886 184 T HN 0.074 nan 8.240 nan 0.000 0.470 185 V N 2.805 122.676 119.914 -0.071 0.000 2.439 185 V HA 0.243 4.329 4.120 -0.057 0.000 0.271 185 V C -0.123 175.956 176.094 -0.025 0.000 1.040 185 V CA -0.345 61.920 62.300 -0.058 0.000 1.002 185 V CB 0.527 32.308 31.823 -0.070 0.000 1.000 185 V HN 0.511 nan 8.190 nan 0.000 0.477 186 Q N 4.870 124.682 119.800 0.020 0.000 2.325 186 Q HA 0.334 4.640 4.340 -0.057 0.000 0.262 186 Q C 0.538 176.594 176.000 0.093 0.000 0.968 186 Q CA -0.927 54.923 55.803 0.079 0.000 0.877 186 Q CB 1.815 30.657 28.738 0.173 0.000 1.253 186 Q HN 0.484 nan 8.270 nan 0.000 0.448 187 K N 1.643 122.076 120.400 0.055 0.000 2.077 187 K HA -0.209 4.077 4.320 -0.057 0.000 0.213 187 K C 0.823 177.465 176.600 0.069 0.000 1.051 187 K CA 1.794 58.109 56.287 0.047 0.000 0.929 187 K CB -0.187 32.331 32.500 0.030 0.000 0.715 187 K HN 0.720 nan 8.250 nan 0.000 0.451 188 D N -1.474 118.976 120.400 0.083 0.000 2.424 188 D HA -0.052 4.554 4.640 -0.057 0.000 0.220 188 D C 0.273 176.649 176.300 0.126 0.000 1.150 188 D CA -0.772 53.278 54.000 0.083 0.000 0.831 188 D CB -0.948 39.879 40.800 0.046 0.000 0.981 188 D HN 0.160 nan 8.370 nan 0.000 0.500 189 Y N 1.815 122.140 120.300 0.042 0.000 2.986 189 Y HA 0.074 4.594 4.550 -0.050 0.000 0.342 189 Y C -0.212 175.749 175.900 0.102 0.000 1.275 189 Y CA 0.779 58.918 58.100 0.065 0.000 1.527 189 Y CB 0.357 38.841 38.460 0.040 0.000 1.296 189 Y HN 0.211 nan 8.280 nan 0.000 0.628 190 H N 4.910 123.519 119.070 -0.768 0.000 2.771 190 H HA 0.426 4.946 4.556 -0.059 0.000 0.361 190 H C -1.684 173.277 175.328 -0.612 0.000 1.108 190 H CA -0.759 54.986 56.048 -0.503 0.000 1.201 190 H CB 0.943 30.540 29.762 -0.276 0.000 1.681 190 H HN 0.752 nan 8.280 nan 0.000 0.534 191 H N 5.385 123.903 119.070 -0.919 0.000 3.087 191 H HA 0.137 4.659 4.556 -0.057 0.000 0.348 191 H C -2.400 172.628 175.328 -0.500 0.000 1.092 191 H CA -1.792 53.966 56.048 -0.483 0.000 1.285 191 H CB 2.623 32.333 29.762 -0.088 0.000 1.875 191 H HN 0.519 nan 8.280 nan 0.000 0.512 192 P HA -0.156 nan 4.420 nan 0.000 0.216 192 P C 1.723 178.973 177.300 -0.083 0.000 1.154 192 P CA 1.213 64.168 63.100 -0.241 0.000 0.865 192 P CB 0.608 32.184 31.700 -0.208 0.000 0.789 193 I N -1.060 119.595 120.570 0.141 0.000 2.179 193 I HA -0.226 3.910 4.170 -0.057 0.000 0.242 193 I C 2.649 178.680 176.117 -0.143 0.000 1.088 193 I CA 1.333 62.605 61.300 -0.046 0.000 1.357 193 I CB -0.670 37.333 38.000 0.005 0.000 1.051 193 I HN -0.130 nan 8.210 nan 0.000 0.409 194 L N 0.025 121.116 121.223 -0.221 0.000 2.056 194 L HA -0.166 4.140 4.340 -0.057 0.000 0.207 194 L C 2.412 179.184 176.870 -0.164 0.000 1.078 194 L CA 1.181 55.860 54.840 -0.269 0.000 0.749 194 L CB -0.571 41.262 42.059 -0.377 0.000 0.901 194 L HN 0.134 nan 8.230 nan 0.000 0.433 195 E N 0.290 120.378 120.200 -0.186 0.000 2.268 195 E HA -0.134 4.182 4.350 -0.057 0.000 0.195 195 E C 1.432 177.999 176.600 -0.056 0.000 0.995 195 E CA 0.663 56.992 56.400 -0.118 0.000 0.836 195 E CB -0.152 29.466 29.700 -0.137 0.000 0.763 195 E HN 0.355 nan 8.360 nan 0.000 0.491 196 N N -0.439 118.231 118.700 -0.051 0.000 2.383 196 N HA 0.075 4.781 4.740 -0.057 0.000 0.192 196 N C 1.051 176.570 175.510 0.015 0.000 1.141 196 N CA 0.124 53.170 53.050 -0.006 0.000 0.851 196 N CB 0.144 38.640 38.487 0.014 0.000 0.976 196 N HN 0.166 nan 8.380 nan 0.000 0.465 197 L N -0.409 120.812 121.223 -0.004 0.000 2.056 197 L HA -0.025 4.282 4.340 -0.057 0.000 0.207 197 L C 1.820 178.697 176.870 0.011 0.000 1.078 197 L CA 1.131 55.980 54.840 0.015 0.000 0.749 197 L CB -0.824 41.230 42.059 -0.008 0.000 0.901 197 L HN 0.326 nan 8.230 nan 0.000 0.433 198 G N 0.242 109.042 108.800 0.000 0.000 2.595 198 G HA2 -0.365 3.561 3.960 -0.057 0.000 0.297 198 G HA3 -0.365 3.561 3.960 -0.057 0.000 0.297 198 G C 0.382 175.277 174.900 -0.007 0.000 1.181 198 G CA 0.444 45.544 45.100 -0.001 0.000 0.963 198 G HN 0.319 nan 8.290 nan 0.000 0.541 199 D N 1.991 122.384 120.400 -0.012 0.000 2.379 199 D HA 0.155 4.761 4.640 -0.057 0.000 0.208 199 D C 0.867 177.139 176.300 -0.046 0.000 1.065 199 D CA -0.091 53.893 54.000 -0.027 0.000 0.848 199 D CB -0.183 40.600 40.800 -0.027 0.000 0.949 199 D HN 0.287 nan 8.370 nan 0.000 0.509 200 N N 1.590 120.272 118.700 -0.029 0.000 2.407 200 N HA 0.049 4.755 4.740 -0.057 0.000 0.250 200 N C 0.226 175.700 175.510 -0.059 0.000 1.236 200 N CA 0.181 53.209 53.050 -0.036 0.000 0.879 200 N CB 0.510 39.004 38.487 0.012 0.000 1.088 200 N HN -0.094 nan 8.380 nan 0.000 0.450 201 R N 0.926 121.355 120.500 -0.119 0.000 2.308 201 R HA 0.314 4.620 4.340 -0.057 0.000 0.305 201 R C -0.339 175.968 176.300 0.011 0.000 1.053 201 R CA -0.681 55.333 56.100 -0.144 0.000 0.957 201 R CB 0.360 30.368 30.300 -0.487 0.000 1.022 201 R HN 0.412 nan 8.270 nan 0.000 0.461 202 L N 4.533 125.809 121.223 0.089 0.000 2.290 202 L HA 0.433 4.739 4.340 -0.057 0.000 0.284 202 L C -0.823 176.146 176.870 0.165 0.000 1.078 202 L CA 0.175 55.089 54.840 0.123 0.000 0.815 202 L CB 0.479 42.593 42.059 0.092 0.000 1.162 202 L HN 0.587 nan 8.230 nan 0.000 0.435 203 I N 6.323 127.001 120.570 0.180 0.000 2.355 203 I HA 0.272 4.408 4.170 -0.057 0.000 0.288 203 I C -0.824 175.434 176.117 0.236 0.000 0.999 203 I CA -0.736 60.691 61.300 0.212 0.000 1.163 203 I CB 1.593 39.750 38.000 0.262 0.000 1.316 203 I HN 0.459 nan 8.210 nan 0.000 0.454 204 L N 8.058 129.408 121.223 0.211 0.000 2.309 204 L HA 0.646 4.952 4.340 -0.057 0.000 0.282 204 L C -0.697 176.353 176.870 0.300 0.000 1.036 204 L CA -0.207 54.763 54.840 0.216 0.000 0.806 204 L CB 1.503 43.626 42.059 0.107 0.000 1.220 204 L HN 0.662 nan 8.230 nan 0.000 0.429 205 M N 4.526 124.333 119.600 0.344 0.000 2.326 205 M HA 0.614 5.060 4.480 -0.057 0.000 0.292 205 M C -1.497 175.049 176.300 0.410 0.000 1.081 205 M CA -0.239 55.298 55.300 0.395 0.000 0.919 205 M CB 2.058 34.873 32.600 0.358 0.000 1.634 205 M HN 0.777 nan 8.290 nan 0.000 0.451 206 T N 1.830 116.575 114.554 0.317 0.000 3.011 206 T HA 0.851 5.167 4.350 -0.057 0.000 0.303 206 T C -1.105 173.632 174.700 0.062 0.000 0.997 206 T CA -0.711 61.511 62.100 0.204 0.000 1.007 206 T CB 1.500 70.515 68.868 0.244 0.000 1.017 206 T HN 0.792 nan 8.240 nan 0.000 0.443 207 A N 2.842 125.603 122.820 -0.099 0.000 2.332 207 A HA 0.710 4.996 4.320 -0.057 0.000 0.300 207 A C 0.177 177.519 177.584 -0.403 0.000 1.153 207 A CA -0.726 51.214 52.037 -0.162 0.000 0.764 207 A CB 0.763 19.680 19.000 -0.138 0.000 1.174 207 A HN 1.002 nan 8.150 nan 0.000 0.467 208 H N 1.561 120.601 119.070 -0.051 0.000 2.926 208 H HA 0.148 4.670 4.556 -0.058 0.000 0.249 208 H C 0.150 175.393 175.328 -0.141 0.000 0.963 208 H CA -0.135 55.823 56.048 -0.149 0.000 1.158 208 H CB 0.265 29.997 29.762 -0.049 0.000 1.445 208 H HN 0.581 nan 8.280 nan 0.000 0.452 209 R N 3.282 123.806 120.500 0.040 0.000 2.523 209 R HA -0.069 4.237 4.340 -0.057 0.000 0.281 209 R C 1.661 177.951 176.300 -0.017 0.000 0.969 209 R CA 0.076 56.187 56.100 0.018 0.000 1.093 209 R CB 0.574 30.885 30.300 0.018 0.000 0.917 209 R HN 0.487 nan 8.270 nan 0.000 0.408 210 R N 4.398 124.901 120.500 0.006 0.000 2.127 210 R HA -0.208 4.098 4.340 -0.057 0.000 0.238 210 R C 1.166 177.461 176.300 -0.009 0.000 1.134 210 R CA 2.093 58.193 56.100 -0.000 0.000 0.975 210 R CB -0.566 29.755 30.300 0.034 0.000 0.865 210 R HN 0.805 nan 8.270 nan 0.000 0.447 211 E N 0.399 120.599 120.200 0.000 0.000 2.204 211 E HA -0.155 4.161 4.350 -0.057 0.000 0.195 211 E C 0.956 177.536 176.600 -0.033 0.000 0.990 211 E CA 1.225 57.620 56.400 -0.008 0.000 0.821 211 E CB -0.174 29.530 29.700 0.007 0.000 0.750 211 E HN 0.321 nan 8.360 nan 0.000 0.477 212 N N 1.017 119.687 118.700 -0.050 0.000 2.368 212 N HA 0.013 4.719 4.740 -0.057 0.000 0.178 212 N C 0.930 176.371 175.510 -0.116 0.000 1.021 212 N CA 0.570 53.568 53.050 -0.088 0.000 0.875 212 N CB -0.070 38.358 38.487 -0.099 0.000 1.020 212 N HN 0.247 nan 8.380 nan 0.000 0.433 213 L N -0.260 120.900 121.223 -0.104 0.000 2.544 213 L HA 0.510 4.816 4.340 -0.057 0.000 0.240 213 L C 0.725 177.565 176.870 -0.051 0.000 1.421 213 L CA -0.254 54.529 54.840 -0.095 0.000 1.206 213 L CB -0.434 41.563 42.059 -0.104 0.000 1.463 213 L HN -0.011 nan 8.230 nan 0.000 0.437 214 G N -0.650 108.114 108.800 -0.060 0.000 3.400 214 G HA2 0.097 4.023 3.960 -0.057 0.000 0.167 214 G HA3 0.097 4.023 3.960 -0.057 0.000 0.167 214 G C 0.328 175.201 174.900 -0.045 0.000 1.196 214 G CA 0.167 45.245 45.100 -0.036 0.000 1.174 214 G HN 0.099 nan 8.290 nan 0.000 0.681 215 E N 0.961 121.135 120.200 -0.042 0.000 2.110 215 E HA -0.045 4.271 4.350 -0.057 0.000 0.193 215 E C -0.250 176.309 176.600 -0.068 0.000 0.988 215 E CA 1.563 57.937 56.400 -0.043 0.000 0.804 215 E CB -0.885 28.795 29.700 -0.034 0.000 0.745 215 E HN 0.143 nan 8.360 nan 0.000 0.458 216 P HA -0.061 nan 4.420 nan 0.000 0.226 216 P C 1.497 178.676 177.300 -0.202 0.000 1.153 216 P CA 0.822 63.848 63.100 -0.124 0.000 0.777 216 P CB -0.086 31.543 31.700 -0.118 0.000 0.794 217 M N 0.052 119.514 119.600 -0.230 0.000 2.086 217 M HA -0.202 4.244 4.480 -0.057 0.000 0.261 217 M C 2.293 178.393 176.300 -0.334 0.000 1.067 217 M CA 1.925 56.975 55.300 -0.415 0.000 1.116 217 M CB -1.708 30.707 32.600 -0.308 0.000 1.348 217 M HN 0.161 nan 8.290 nan 0.000 0.407 218 Q N -0.211 119.523 119.800 -0.109 0.000 2.077 218 Q HA -0.150 4.156 4.340 -0.057 0.000 0.206 218 Q C 2.040 178.003 176.000 -0.062 0.000 0.989 218 Q CA 2.035 57.828 55.803 -0.017 0.000 0.853 218 Q CB -1.230 27.505 28.738 -0.004 0.000 0.907 218 Q HN 0.511 nan 8.270 nan 0.000 0.418 219 G N 0.927 109.663 108.800 -0.106 0.000 2.418 219 G HA2 -0.181 3.745 3.960 -0.057 0.000 0.217 219 G HA3 -0.181 3.745 3.960 -0.057 0.000 0.217 219 G C 1.478 176.280 174.900 -0.163 0.000 1.158 219 G CA 1.087 46.121 45.100 -0.109 0.000 0.771 219 G HN 0.267 nan 8.290 nan 0.000 0.545 220 M N -0.415 119.022 119.600 -0.272 0.000 2.077 220 M HA 0.092 4.538 4.480 -0.057 0.000 0.261 220 M C 2.378 178.474 176.300 -0.340 0.000 1.070 220 M CA 1.138 56.213 55.300 -0.375 0.000 1.125 220 M CB -0.404 31.893 32.600 -0.506 0.000 1.339 220 M HN 0.175 nan 8.290 nan 0.000 0.409 221 F N 0.723 120.526 119.950 -0.246 0.000 2.134 221 F HA -0.187 4.306 4.527 -0.058 0.000 0.299 221 F C 2.502 178.186 175.800 -0.193 0.000 1.097 221 F CA 1.559 59.405 58.000 -0.256 0.000 1.264 221 F CB -1.066 37.791 39.000 -0.238 0.000 1.001 221 F HN 0.272 nan 8.300 nan 0.000 0.479 222 E N 0.255 120.479 120.200 0.040 0.000 2.118 222 E HA -0.211 4.105 4.350 -0.057 0.000 0.195 222 E C 2.293 178.863 176.600 -0.049 0.000 0.992 222 E CA 1.067 57.462 56.400 -0.009 0.000 0.804 222 E CB -0.147 29.544 29.700 -0.015 0.000 0.741 222 E HN 0.315 nan 8.360 nan 0.000 0.458 223 A N 0.707 123.472 122.820 -0.092 0.000 1.873 223 A HA -0.139 4.147 4.320 -0.057 0.000 0.215 223 A C 2.431 179.948 177.584 -0.113 0.000 1.186 223 A CA 1.697 53.669 52.037 -0.108 0.000 0.616 223 A CB -0.892 18.012 19.000 -0.159 0.000 0.823 223 A HN 0.319 nan 8.150 nan 0.000 0.442 224 V N -1.905 117.910 119.914 -0.166 0.000 2.626 224 V HA -0.146 3.940 4.120 -0.057 0.000 0.252 224 V C 2.347 178.400 176.094 -0.069 0.000 1.067 224 V CA 2.292 64.516 62.300 -0.127 0.000 1.081 224 V CB -1.014 30.709 31.823 -0.167 0.000 0.686 224 V HN 0.442 nan 8.190 nan 0.000 0.468 225 R N 1.421 121.877 120.500 -0.074 0.000 2.062 225 R HA -0.130 4.176 4.340 -0.057 0.000 0.231 225 R C 2.386 178.633 176.300 -0.089 0.000 1.136 225 R CA 2.226 58.268 56.100 -0.096 0.000 0.948 225 R CB -0.892 29.366 30.300 -0.071 0.000 0.845 225 R HN 0.735 nan 8.270 nan 0.000 0.430 226 E N -0.270 119.897 120.200 -0.055 0.000 2.110 226 E HA -0.169 4.147 4.350 -0.057 0.000 0.193 226 E C 1.892 178.478 176.600 -0.023 0.000 0.988 226 E CA 1.494 57.873 56.400 -0.034 0.000 0.804 226 E CB -0.126 29.561 29.700 -0.022 0.000 0.745 226 E HN 0.435 nan 8.360 nan 0.000 0.458 227 I N 0.231 120.793 120.570 -0.012 0.000 2.142 227 I HA -0.267 3.869 4.170 -0.057 0.000 0.240 227 I C 2.331 178.448 176.117 -0.000 0.000 1.078 227 I CA 0.810 62.123 61.300 0.021 0.000 1.343 227 I CB -0.207 37.839 38.000 0.076 0.000 1.046 227 I HN 0.071 nan 8.210 nan 0.000 0.405 228 V N 0.682 120.571 119.914 -0.041 0.000 2.392 228 V HA -0.271 3.815 4.120 -0.057 0.000 0.249 228 V C 2.230 178.274 176.094 -0.085 0.000 1.059 228 V CA 1.881 64.129 62.300 -0.087 0.000 1.051 228 V CB -0.684 31.011 31.823 -0.214 0.000 0.658 228 V HN 0.455 nan 8.190 nan 0.000 0.455 229 E N -0.274 119.875 120.200 -0.084 0.000 2.285 229 E HA -0.084 4.232 4.350 -0.057 0.000 0.194 229 E C 2.268 178.873 176.600 0.009 0.000 0.997 229 E CA 1.084 57.473 56.400 -0.018 0.000 0.845 229 E CB -0.028 29.662 29.700 -0.017 0.000 0.782 229 E HN 0.527 nan 8.360 nan 0.000 0.491 230 S N 0.164 115.865 115.700 0.001 0.000 2.458 230 S HA 0.091 4.527 4.470 -0.057 0.000 0.223 230 S C 0.682 175.288 174.600 0.010 0.000 1.019 230 S CA 0.377 58.583 58.200 0.009 0.000 0.937 230 S CB 0.321 63.528 63.200 0.012 0.000 0.788 230 S HN 0.034 nan 8.310 nan 0.000 0.511 231 R N 1.514 122.018 120.500 0.008 0.000 2.422 231 R HA 0.324 4.630 4.340 -0.057 0.000 0.307 231 R C 0.308 176.612 176.300 0.006 0.000 1.004 231 R CA -0.311 55.789 56.100 0.000 0.000 0.882 231 R CB 1.288 31.583 30.300 -0.008 0.000 1.164 231 R HN 0.104 nan 8.270 nan 0.000 0.489 232 E N 1.984 122.190 120.200 0.011 0.000 2.085 232 E HA -0.192 4.124 4.350 -0.057 0.000 0.194 232 E C 0.287 176.896 176.600 0.016 0.000 0.994 232 E CA 1.765 58.180 56.400 0.025 0.000 0.801 232 E CB 0.177 29.887 29.700 0.017 0.000 0.743 232 E HN 0.549 nan 8.360 nan 0.000 0.453 233 D N 0.455 120.848 120.400 -0.013 0.000 3.008 233 D HA 0.008 4.614 4.640 -0.057 0.000 0.242 233 D C -0.517 175.756 176.300 -0.045 0.000 1.222 233 D CA 0.151 54.132 54.000 -0.031 0.000 0.883 233 D CB -0.843 39.921 40.800 -0.059 0.000 1.110 233 D HN 0.108 nan 8.370 nan 0.000 0.455 234 T N -3.196 111.354 114.554 -0.007 0.000 2.916 234 T HA 0.636 4.952 4.350 -0.057 0.000 0.305 234 T C -0.648 174.082 174.700 0.051 0.000 1.119 234 T CA -0.979 61.124 62.100 0.005 0.000 1.008 234 T CB 2.634 71.506 68.868 0.007 0.000 1.129 234 T HN 0.065 nan 8.240 nan 0.000 0.480 235 E N 0.919 121.169 120.200 0.084 0.000 2.275 235 E HA 0.536 4.852 4.350 -0.057 0.000 0.270 235 E C -1.585 175.116 176.600 0.168 0.000 0.882 235 E CA -0.978 55.500 56.400 0.130 0.000 0.758 235 E CB 2.769 32.598 29.700 0.215 0.000 1.195 235 E HN 0.537 nan 8.360 nan 0.000 0.419 236 L N 2.712 124.025 121.223 0.152 0.000 2.322 236 L HA 0.500 4.806 4.340 -0.057 0.000 0.279 236 L C -1.343 175.687 176.870 0.267 0.000 1.036 236 L CA -0.678 54.275 54.840 0.189 0.000 0.807 236 L CB 1.766 43.898 42.059 0.121 0.000 1.226 236 L HN 0.348 nan 8.230 nan 0.000 0.433 237 V N 5.566 125.654 119.914 0.289 0.000 2.409 237 V HA 0.293 4.379 4.120 -0.057 0.000 0.290 237 V C -1.472 174.787 176.094 0.274 0.000 1.017 237 V CA -0.515 61.960 62.300 0.292 0.000 0.841 237 V CB 1.150 33.148 31.823 0.292 0.000 1.003 237 V HN 0.657 nan 8.190 nan 0.000 0.426 238 Y N 8.061 128.432 120.300 0.118 0.000 2.464 238 Y HA 0.615 5.131 4.550 -0.057 0.000 0.326 238 Y C -2.699 173.241 175.900 0.067 0.000 0.969 238 Y CA -3.108 55.054 58.100 0.104 0.000 1.270 238 Y CB 2.323 40.844 38.460 0.101 0.000 1.103 238 Y HN 0.466 nan 8.280 nan 0.000 0.491 239 P HA 0.157 nan 4.420 nan 0.000 0.271 239 P C -0.415 176.405 177.300 -0.801 0.000 1.380 239 P CA 0.261 63.107 63.100 -0.424 0.000 0.992 239 P CB 0.127 31.709 31.700 -0.196 0.000 1.230 240 M N 2.563 121.721 119.600 -0.735 0.000 2.255 240 M HA -0.090 4.356 4.480 -0.057 0.000 0.356 240 M C 0.931 177.099 176.300 -0.219 0.000 1.338 240 M CA 0.763 55.751 55.300 -0.521 0.000 0.962 240 M CB -0.325 32.195 32.600 -0.134 0.000 1.877 240 M HN 0.428 nan 8.290 nan 0.000 0.463 241 H N 2.254 121.260 119.070 -0.107 0.000 2.615 241 H HA 0.195 4.716 4.556 -0.058 0.000 0.363 241 H C 0.556 175.901 175.328 0.029 0.000 1.148 241 H CA -0.182 55.871 56.048 0.009 0.000 1.401 241 H CB 0.823 30.631 29.762 0.075 0.000 1.461 241 H HN 0.712 nan 8.280 nan 0.000 0.588 242 L N 1.403 122.264 121.223 -0.604 0.000 2.079 242 L HA -0.178 4.128 4.340 -0.057 0.000 0.210 242 L C 1.030 177.852 176.870 -0.080 0.000 1.081 242 L CA 0.863 55.511 54.840 -0.320 0.000 0.752 242 L CB -0.640 41.183 42.059 -0.394 0.000 0.896 242 L HN 0.696 nan 8.230 nan 0.000 0.433 243 N N 1.067 119.817 118.700 0.083 0.000 2.160 243 N HA -0.106 4.600 4.740 -0.057 0.000 0.283 243 N C -1.697 173.891 175.510 0.131 0.000 1.363 243 N CA -0.594 52.566 53.050 0.184 0.000 0.848 243 N CB 0.940 39.616 38.487 0.315 0.000 1.127 243 N HN -0.054 nan 8.380 nan 0.000 0.493 244 P HA -0.149 nan 4.420 nan 0.000 0.216 244 P C 0.795 178.136 177.300 0.068 0.000 1.150 244 P CA 1.761 64.896 63.100 0.058 0.000 0.843 244 P CB 0.063 31.788 31.700 0.041 0.000 0.787 245 A N -0.865 122.002 122.820 0.078 0.000 1.972 245 A HA -0.133 4.153 4.320 -0.057 0.000 0.219 245 A C 2.277 179.921 177.584 0.101 0.000 1.169 245 A CA 1.624 53.706 52.037 0.075 0.000 0.635 245 A CB -1.553 17.488 19.000 0.068 0.000 0.810 245 A HN 0.062 nan 8.150 nan 0.000 0.446 246 V N -0.161 119.839 119.914 0.145 0.000 2.379 246 V HA -0.205 3.881 4.120 -0.057 0.000 0.245 246 V C 2.577 178.770 176.094 0.166 0.000 1.044 246 V CA 1.939 64.368 62.300 0.215 0.000 1.036 246 V CB -0.783 31.211 31.823 0.286 0.000 0.664 246 V HN 0.513 nan 8.190 nan 0.000 0.453 247 R N 0.147 120.721 120.500 0.123 0.000 2.073 247 R HA -0.168 4.138 4.340 -0.057 0.000 0.234 247 R C 2.333 178.630 176.300 -0.004 0.000 1.134 247 R CA 1.795 57.932 56.100 0.062 0.000 0.952 247 R CB -0.357 29.974 30.300 0.052 0.000 0.850 247 R HN 0.601 nan 8.270 nan 0.000 0.433 248 E N 0.654 120.861 120.200 0.011 0.000 2.085 248 E HA -0.222 4.094 4.350 -0.057 0.000 0.194 248 E C 1.992 178.574 176.600 -0.031 0.000 0.994 248 E CA 1.078 57.474 56.400 -0.007 0.000 0.801 248 E CB -0.034 29.672 29.700 0.010 0.000 0.743 248 E HN 0.229 nan 8.360 nan 0.000 0.453 249 K N 0.590 120.986 120.400 -0.007 0.000 2.097 249 K HA -0.149 4.137 4.320 -0.057 0.000 0.206 249 K C 2.096 178.581 176.600 -0.192 0.000 1.049 249 K CA 1.067 57.353 56.287 -0.001 0.000 0.933 249 K CB -0.055 32.525 32.500 0.133 0.000 0.717 249 K HN 0.076 nan 8.250 nan 0.000 0.442 250 A N 0.939 123.523 122.820 -0.392 0.000 1.835 250 A HA -0.196 4.090 4.320 -0.057 0.000 0.215 250 A C 2.051 179.415 177.584 -0.366 0.000 1.199 250 A CA 1.810 53.384 52.037 -0.773 0.000 0.615 250 A CB -0.554 18.107 19.000 -0.565 0.000 0.838 250 A HN 0.244 nan 8.150 nan 0.000 0.444 251 M N 0.179 119.672 119.600 -0.178 0.000 2.089 251 M HA -0.171 4.275 4.480 -0.057 0.000 0.257 251 M C 2.404 178.651 176.300 -0.088 0.000 1.071 251 M CA 1.853 57.095 55.300 -0.097 0.000 1.096 251 M CB -0.965 31.607 32.600 -0.048 0.000 1.330 251 M HN 0.467 nan 8.290 nan 0.000 0.403 252 A N 0.304 123.075 122.820 -0.082 0.000 1.884 252 A HA -0.202 4.084 4.320 -0.057 0.000 0.219 252 A C 2.077 179.628 177.584 -0.055 0.000 1.197 252 A CA 2.426 54.432 52.037 -0.053 0.000 0.637 252 A CB -1.166 17.813 19.000 -0.036 0.000 0.827 252 A HN 0.700 nan 8.150 nan 0.000 0.450 253 I N -4.836 115.682 120.570 -0.087 0.000 4.070 253 I HA 0.282 4.418 4.170 -0.057 0.000 0.328 253 I C 1.423 177.485 176.117 -0.093 0.000 1.298 253 I CA 0.255 61.514 61.300 -0.067 0.000 1.173 253 I CB 0.100 38.081 38.000 -0.031 0.000 1.051 253 I HN 0.147 nan 8.210 nan 0.000 0.409 254 L N 1.388 122.522 121.223 -0.149 0.000 2.575 254 L HA 0.437 4.743 4.340 -0.057 0.000 0.228 254 L C 1.669 178.500 176.870 -0.065 0.000 1.075 254 L CA 0.110 54.868 54.840 -0.136 0.000 0.867 254 L CB -0.124 41.797 42.059 -0.229 0.000 1.097 254 L HN 0.286 nan 8.230 nan 0.000 0.485 255 G N -0.787 107.982 108.800 -0.053 0.000 2.651 255 G HA2 0.348 4.274 3.960 -0.057 0.000 0.260 255 G HA3 0.348 4.274 3.960 -0.057 0.000 0.260 255 G C 0.901 175.813 174.900 0.019 0.000 1.216 255 G CA 0.299 45.392 45.100 -0.012 0.000 0.913 255 G HN 0.336 nan 8.290 nan 0.000 0.535 256 G N -1.113 107.701 108.800 0.023 0.000 2.249 256 G HA2 -0.229 3.697 3.960 -0.057 0.000 0.273 256 G HA3 -0.229 3.697 3.960 -0.057 0.000 0.273 256 G C 0.159 175.090 174.900 0.052 0.000 1.036 256 G CA 0.809 45.924 45.100 0.024 0.000 0.824 256 G HN 1.082 nan 8.290 nan 0.000 0.504 257 H N -0.228 118.815 119.070 -0.046 0.000 2.924 257 H HA 0.314 4.835 4.556 -0.057 0.000 0.333 257 H C 1.292 176.567 175.328 -0.089 0.000 0.979 257 H CA 0.141 56.155 56.048 -0.056 0.000 1.326 257 H CB 1.358 31.086 29.762 -0.056 0.000 1.600 257 H HN 0.339 nan 8.280 nan 0.000 0.520 258 E N 3.465 123.557 120.200 -0.179 0.000 2.331 258 E HA -0.139 4.177 4.350 -0.057 0.000 0.199 258 E C 0.845 177.392 176.600 -0.087 0.000 1.008 258 E CA 1.137 57.476 56.400 -0.102 0.000 0.843 258 E CB 0.037 29.680 29.700 -0.095 0.000 0.761 258 E HN 0.471 nan 8.360 nan 0.000 0.507 259 R N 0.166 120.733 120.500 0.112 0.000 2.359 259 R HA 0.356 4.662 4.340 -0.057 0.000 0.231 259 R C -0.072 176.163 176.300 -0.109 0.000 0.913 259 R CA -0.024 56.111 56.100 0.057 0.000 1.075 259 R CB 0.321 30.748 30.300 0.212 0.000 1.087 259 R HN 0.229 nan 8.270 nan 0.000 0.515 260 I N 1.924 122.405 120.570 -0.149 0.000 2.390 260 I HA 0.183 4.319 4.170 -0.057 0.000 0.283 260 I C -0.392 175.597 176.117 -0.213 0.000 1.016 260 I CA -0.670 60.543 61.300 -0.146 0.000 1.151 260 I CB 1.176 39.140 38.000 -0.060 0.000 1.293 260 I HN 0.046 nan 8.210 nan 0.000 0.458 261 H N 7.663 126.807 119.070 0.124 0.000 2.690 261 H HA 0.368 4.891 4.556 -0.055 0.000 0.289 261 H C -0.450 174.940 175.328 0.104 0.000 1.089 261 H CA -0.478 55.640 56.048 0.117 0.000 1.299 261 H CB 1.149 30.997 29.762 0.144 0.000 1.405 261 H HN 0.393 nan 8.280 nan 0.000 0.463 262 L N 6.273 127.592 121.223 0.160 0.000 2.268 262 L HA 0.377 4.683 4.340 -0.057 0.000 0.289 262 L C 0.670 177.582 176.870 0.070 0.000 1.064 262 L CA -0.270 54.639 54.840 0.115 0.000 0.824 262 L CB 0.187 42.292 42.059 0.077 0.000 1.202 262 L HN 0.489 nan 8.230 nan 0.000 0.433 263 I N -1.681 118.897 120.570 0.012 0.000 3.239 263 I HA 0.599 4.735 4.170 -0.057 0.000 0.314 263 I C -0.241 175.820 176.117 -0.093 0.000 1.126 263 I CA -1.110 60.176 61.300 -0.023 0.000 0.973 263 I CB 1.865 39.851 38.000 -0.023 0.000 1.252 263 I HN 0.252 nan 8.210 nan 0.000 0.463 264 E N 1.968 122.122 120.200 -0.075 0.000 2.392 264 E HA 0.314 4.630 4.350 -0.057 0.000 0.256 264 E C -2.370 174.156 176.600 -0.123 0.000 1.145 264 E CA -1.496 54.848 56.400 -0.093 0.000 0.929 264 E CB 0.012 29.676 29.700 -0.059 0.000 0.998 264 E HN 0.424 nan 8.360 nan 0.000 0.442 265 P HA 0.016 nan 4.420 nan 0.000 0.265 265 P C -0.134 177.103 177.300 -0.104 0.000 1.193 265 P CA 0.414 63.446 63.100 -0.114 0.000 0.765 265 P CB 0.368 32.006 31.700 -0.104 0.000 0.823 266 L N 2.404 123.569 121.223 -0.097 0.000 2.395 266 L HA 0.280 4.586 4.340 -0.057 0.000 0.269 266 L C 1.095 177.933 176.870 -0.052 0.000 1.133 266 L CA -0.209 54.578 54.840 -0.088 0.000 0.812 266 L CB 0.205 42.205 42.059 -0.098 0.000 1.125 266 L HN 0.337 nan 8.230 nan 0.000 0.452 267 D N 0.575 120.962 120.400 -0.022 0.000 2.277 267 D HA 0.336 4.943 4.640 -0.057 0.000 0.250 267 D C 0.771 177.072 176.300 0.001 0.000 1.032 267 D CA 0.234 54.222 54.000 -0.020 0.000 0.947 267 D CB 1.992 42.798 40.800 0.011 0.000 1.159 267 D HN 0.576 nan 8.370 nan 0.000 0.460 268 A N 3.358 126.163 122.820 -0.025 0.000 1.899 268 A HA -0.315 3.971 4.320 -0.057 0.000 0.230 268 A C 2.335 179.952 177.584 0.056 0.000 1.593 268 A CA 2.403 54.431 52.037 -0.015 0.000 0.728 268 A CB -1.191 17.871 19.000 0.103 0.000 0.848 268 A HN 0.753 nan 8.150 nan 0.000 0.490 269 I N -0.727 119.908 120.570 0.107 0.000 2.076 269 I HA -0.284 3.852 4.170 -0.057 0.000 0.237 269 I C 2.256 178.379 176.117 0.011 0.000 1.059 269 I CA 1.905 63.268 61.300 0.105 0.000 1.317 269 I CB -0.777 37.308 38.000 0.141 0.000 1.037 269 I HN 0.366 nan 8.210 nan 0.000 0.398 270 D N 0.684 121.134 120.400 0.083 0.000 2.106 270 D HA -0.250 4.356 4.640 -0.057 0.000 0.191 270 D C 1.967 178.275 176.300 0.013 0.000 0.997 270 D CA 1.514 55.574 54.000 0.100 0.000 0.834 270 D CB -0.598 40.294 40.800 0.154 0.000 0.956 270 D HN 0.251 nan 8.370 nan 0.000 0.448 271 F N 1.230 121.081 119.950 -0.166 0.000 2.065 271 F HA -0.237 4.255 4.527 -0.059 0.000 0.298 271 F C 2.419 178.136 175.800 -0.138 0.000 1.112 271 F CA 1.907 59.784 58.000 -0.205 0.000 1.212 271 F CB -0.478 38.342 39.000 -0.299 0.000 0.975 271 F HN 0.097 nan 8.300 nan 0.000 0.476 272 H N -0.731 118.360 119.070 0.036 0.000 2.421 272 H HA -0.124 4.413 4.556 -0.033 0.000 0.298 272 H C 1.962 177.171 175.328 -0.198 0.000 1.087 272 H CA 1.349 57.358 56.048 -0.065 0.000 1.330 272 H CB -0.182 29.581 29.762 0.000 0.000 1.388 272 H HN 0.288 nan 8.280 nan 0.000 0.526 273 N N 0.147 118.722 118.700 -0.208 0.000 2.250 273 N HA -0.103 4.603 4.740 -0.057 0.000 0.181 273 N C 1.474 176.814 175.510 -0.283 0.000 1.017 273 N CA 0.800 53.597 53.050 -0.422 0.000 0.866 273 N CB -0.217 37.506 38.487 -1.275 0.000 0.985 273 N HN 0.276 nan 8.380 nan 0.000 0.429 274 F N 1.132 120.850 119.950 -0.386 0.000 2.171 274 F HA -0.123 4.367 4.527 -0.061 0.000 0.300 274 F C 2.247 177.876 175.800 -0.284 0.000 1.090 274 F CA 0.430 58.256 58.000 -0.290 0.000 1.293 274 F CB -0.146 38.659 39.000 -0.324 0.000 1.013 274 F HN -0.008 nan 8.300 nan 0.000 0.486 275 L N 0.560 121.655 121.223 -0.212 0.000 2.083 275 L HA -0.166 4.140 4.340 -0.057 0.000 0.209 275 L C 2.406 179.215 176.870 -0.100 0.000 1.083 275 L CA 1.682 56.391 54.840 -0.219 0.000 0.752 275 L CB -0.697 41.187 42.059 -0.293 0.000 0.899 275 L HN 0.012 nan 8.230 nan 0.000 0.433 276 R N -0.858 119.587 120.500 -0.092 0.000 2.148 276 R HA -0.102 4.204 4.340 -0.057 0.000 0.227 276 R C 1.613 177.885 176.300 -0.046 0.000 1.103 276 R CA 0.896 56.961 56.100 -0.059 0.000 0.983 276 R CB 0.063 30.327 30.300 -0.060 0.000 0.874 276 R HN 0.217 nan 8.270 nan 0.000 0.451 277 K N 0.160 120.518 120.400 -0.070 0.000 2.426 277 K HA 0.125 4.411 4.320 -0.057 0.000 0.193 277 K C 0.200 176.800 176.600 0.001 0.000 1.028 277 K CA 0.163 56.421 56.287 -0.049 0.000 1.047 277 K CB 0.671 33.100 32.500 -0.118 0.000 0.821 277 K HN 0.008 nan 8.250 nan 0.000 0.513 278 S N 0.974 116.678 115.700 0.007 0.000 2.564 278 S HA 0.043 4.479 4.470 -0.057 0.000 0.278 278 S C 0.703 175.376 174.600 0.122 0.000 1.333 278 S CA -0.377 57.862 58.200 0.064 0.000 1.048 278 S CB 0.481 63.703 63.200 0.036 0.000 0.900 278 S HN 0.246 nan 8.310 nan 0.000 0.505 279 Y N 2.818 123.146 120.300 0.046 0.000 2.337 279 Y HA 0.217 4.734 4.550 -0.055 0.000 0.293 279 Y C 0.215 176.226 175.900 0.185 0.000 1.123 279 Y CA 0.627 58.781 58.100 0.090 0.000 1.201 279 Y CB 0.189 38.632 38.460 -0.029 0.000 1.011 279 Y HN 0.612 nan 8.280 nan 0.000 0.545 280 L N -2.583 118.722 121.223 0.135 0.000 2.582 280 L HA 0.689 4.996 4.340 -0.057 0.000 0.257 280 L C -1.839 175.000 176.870 -0.051 0.000 0.974 280 L CA -1.478 53.353 54.840 -0.014 0.000 0.851 280 L CB 1.718 43.751 42.059 -0.043 0.000 1.424 280 L HN -0.382 nan 8.230 nan 0.000 0.412 281 V N 1.650 121.495 119.914 -0.115 0.000 2.656 281 V HA 0.586 4.672 4.120 -0.057 0.000 0.307 281 V C -0.963 175.066 176.094 -0.107 0.000 1.051 281 V CA -0.167 62.108 62.300 -0.041 0.000 0.893 281 V CB 1.750 33.588 31.823 0.024 0.000 0.999 281 V HN 0.633 nan 8.190 nan 0.000 0.426 282 F N 2.432 122.437 119.950 0.092 0.000 2.404 282 F HA 0.725 5.219 4.527 -0.055 0.000 0.354 282 F C 0.490 176.343 175.800 0.087 0.000 1.122 282 F CA -0.045 57.999 58.000 0.073 0.000 1.080 282 F CB 1.958 40.994 39.000 0.060 0.000 1.131 282 F HN 0.507 nan 8.300 nan 0.000 0.471 283 T N 1.335 116.038 114.554 0.247 0.000 2.840 283 T HA 0.312 4.628 4.350 -0.057 0.000 0.317 283 T C -0.859 173.917 174.700 0.127 0.000 1.401 283 T CA -0.696 61.515 62.100 0.185 0.000 1.028 283 T CB 1.251 70.227 68.868 0.180 0.000 1.317 283 T HN 0.619 nan 8.240 nan 0.000 0.495 284 D N 0.629 121.093 120.400 0.106 0.000 2.535 284 D HA 0.249 4.855 4.640 -0.057 0.000 0.229 284 D C 0.248 176.595 176.300 0.079 0.000 1.238 284 D CA -0.250 53.794 54.000 0.074 0.000 0.824 284 D CB 0.301 41.127 40.800 0.044 0.000 1.045 284 D HN 0.279 nan 8.370 nan 0.000 0.500 285 S N -0.494 115.265 115.700 0.098 0.000 2.475 285 S HA 0.518 4.954 4.470 -0.057 0.000 0.281 285 S C 1.499 176.115 174.600 0.026 0.000 1.198 285 S CA -0.153 58.090 58.200 0.071 0.000 1.063 285 S CB 1.180 64.434 63.200 0.089 0.000 0.972 285 S HN 0.236 nan 8.310 nan 0.000 0.486 286 G N 4.102 112.897 108.800 -0.009 0.000 2.418 286 G HA2 -0.060 3.866 3.960 -0.057 0.000 0.217 286 G HA3 -0.060 3.866 3.960 -0.057 0.000 0.217 286 G C 1.389 176.246 174.900 -0.072 0.000 1.158 286 G CA 0.702 45.772 45.100 -0.050 0.000 0.771 286 G HN 0.899 nan 8.290 nan 0.000 0.545 287 G N 0.535 109.309 108.800 -0.043 0.000 2.446 287 G HA2 -0.191 3.735 3.960 -0.057 0.000 0.217 287 G HA3 -0.191 3.735 3.960 -0.057 0.000 0.217 287 G C 1.784 176.699 174.900 0.024 0.000 1.168 287 G CA 1.292 46.377 45.100 -0.026 0.000 0.771 287 G HN 0.323 nan 8.290 nan 0.000 0.551 288 V N 0.636 120.595 119.914 0.075 0.000 2.407 288 V HA -0.253 3.833 4.120 -0.057 0.000 0.248 288 V C 2.870 179.005 176.094 0.069 0.000 1.055 288 V CA 2.223 64.612 62.300 0.147 0.000 1.049 288 V CB -0.587 31.367 31.823 0.217 0.000 0.662 288 V HN 0.466 nan 8.190 nan 0.000 0.455 289 Q N -0.427 119.376 119.800 0.006 0.000 2.226 289 Q HA -0.219 4.087 4.340 -0.057 0.000 0.204 289 Q C 2.157 178.109 176.000 -0.080 0.000 0.975 289 Q CA 1.633 57.418 55.803 -0.030 0.000 0.866 289 Q CB -0.086 28.609 28.738 -0.072 0.000 0.915 289 Q HN 0.729 nan 8.270 nan 0.000 0.440 290 E N 0.382 120.489 120.200 -0.154 0.000 2.140 290 E HA -0.089 4.227 4.350 -0.057 0.000 0.191 290 E C 1.646 178.256 176.600 0.016 0.000 0.973 290 E CA 0.558 56.863 56.400 -0.157 0.000 0.829 290 E CB 0.241 29.788 29.700 -0.255 0.000 0.781 290 E HN 0.333 nan 8.360 nan 0.000 0.466 291 E N 1.169 121.385 120.200 0.028 0.000 2.033 291 E HA -0.078 4.238 4.350 -0.057 0.000 0.189 291 E C 2.150 178.780 176.600 0.051 0.000 0.979 291 E CA 0.740 57.170 56.400 0.049 0.000 0.802 291 E CB -0.115 29.662 29.700 0.128 0.000 0.763 291 E HN 0.179 nan 8.360 nan 0.000 0.449 292 A N 2.090 124.948 122.820 0.063 0.000 1.884 292 A HA -0.185 4.101 4.320 -0.057 0.000 0.219 292 A C -0.262 177.330 177.584 0.012 0.000 1.197 292 A CA 1.879 53.935 52.037 0.032 0.000 0.637 292 A CB -1.746 17.270 19.000 0.026 0.000 0.827 292 A HN 0.147 nan 8.150 nan 0.000 0.450 293 P HA -0.082 nan 4.420 nan 0.000 0.219 293 P C 1.491 178.804 177.300 0.022 0.000 1.146 293 P CA 1.586 64.701 63.100 0.026 0.000 0.808 293 P CB -0.397 31.351 31.700 0.079 0.000 0.779 294 G N -1.495 107.323 108.800 0.030 0.000 2.625 294 G HA2 -0.156 3.770 3.960 -0.057 0.000 0.214 294 G HA3 -0.156 3.770 3.960 -0.057 0.000 0.214 294 G C 1.044 175.940 174.900 -0.006 0.000 1.132 294 G CA 0.440 45.548 45.100 0.013 0.000 0.782 294 G HN 0.278 nan 8.290 nan 0.000 0.538 295 M N -0.218 119.376 119.600 -0.011 0.000 2.504 295 M HA 0.289 4.735 4.480 -0.057 0.000 0.370 295 M C 1.274 177.559 176.300 -0.026 0.000 1.110 295 M CA 0.232 55.521 55.300 -0.019 0.000 0.938 295 M CB 1.352 33.939 32.600 -0.022 0.000 1.460 295 M HN 0.165 nan 8.290 nan 0.000 0.535 296 G N 1.577 110.356 108.800 -0.035 0.000 2.225 296 G HA2 -0.202 3.724 3.960 -0.057 0.000 0.267 296 G HA3 -0.202 3.724 3.960 -0.057 0.000 0.267 296 G C -0.207 174.624 174.900 -0.115 0.000 1.024 296 G CA -0.006 45.053 45.100 -0.068 0.000 0.784 296 G HN 0.374 nan 8.290 nan 0.000 0.507 297 V N 1.321 121.179 119.914 -0.093 0.000 2.333 297 V HA 0.367 4.453 4.120 -0.057 0.000 0.274 297 V C -1.508 174.500 176.094 -0.143 0.000 1.028 297 V CA -1.743 60.489 62.300 -0.113 0.000 0.851 297 V CB 1.584 33.374 31.823 -0.055 0.000 1.000 297 V HN 0.106 nan 8.190 nan 0.000 0.456 298 P HA 0.126 nan 4.420 nan 0.000 0.266 298 P C -0.718 176.498 177.300 -0.139 0.000 1.195 298 P CA 0.189 63.159 63.100 -0.216 0.000 0.768 298 P CB 0.616 32.126 31.700 -0.316 0.000 0.838 299 V N 4.634 124.489 119.914 -0.098 0.000 2.531 299 V HA 0.333 4.419 4.120 -0.057 0.000 0.301 299 V C -0.019 176.031 176.094 -0.073 0.000 1.034 299 V CA -0.558 61.699 62.300 -0.071 0.000 0.865 299 V CB 1.633 33.450 31.823 -0.009 0.000 0.995 299 V HN 0.329 nan 8.190 nan 0.000 0.424 300 L N 5.113 126.268 121.223 -0.115 0.000 2.280 300 L HA 0.537 4.843 4.340 -0.057 0.000 0.287 300 L C -0.457 176.451 176.870 0.063 0.000 1.023 300 L CA -0.741 54.064 54.840 -0.057 0.000 0.819 300 L CB 1.745 43.695 42.059 -0.181 0.000 1.212 300 L HN 0.374 nan 8.230 nan 0.000 0.420 301 V N 5.401 125.357 119.914 0.070 0.000 2.385 301 V HA 0.141 4.227 4.120 -0.057 0.000 0.269 301 V C 0.696 176.846 176.094 0.093 0.000 1.043 301 V CA -0.337 62.012 62.300 0.082 0.000 0.906 301 V CB 1.212 33.070 31.823 0.058 0.000 0.995 301 V HN 0.575 nan 8.190 nan 0.000 0.467 302 L N 6.938 128.222 121.223 0.101 0.000 2.511 302 L HA 0.367 4.673 4.340 -0.057 0.000 0.239 302 L C 0.621 177.511 176.870 0.033 0.000 1.400 302 L CA 0.441 55.322 54.840 0.067 0.000 1.226 302 L CB -0.831 41.255 42.059 0.045 0.000 1.475 302 L HN 0.619 nan 8.230 nan 0.000 0.428 303 R N -0.843 119.680 120.500 0.037 0.000 2.710 303 R HA 0.240 4.546 4.340 -0.057 0.000 0.270 303 R C -0.347 175.971 176.300 0.030 0.000 1.021 303 R CA -0.844 55.273 56.100 0.028 0.000 0.889 303 R CB 1.824 32.143 30.300 0.032 0.000 1.243 303 R HN 0.010 nan 8.270 nan 0.000 0.464 304 D N 0.117 120.532 120.400 0.026 0.000 2.301 304 D HA -0.012 4.594 4.640 -0.057 0.000 0.206 304 D C 0.459 176.780 176.300 0.035 0.000 0.979 304 D CA 1.232 55.249 54.000 0.028 0.000 0.874 304 D CB 0.650 41.464 40.800 0.022 0.000 0.968 304 D HN 0.599 nan 8.370 nan 0.000 0.510 305 T N -2.726 111.850 114.554 0.037 0.000 2.896 305 T HA 0.586 4.902 4.350 -0.057 0.000 0.297 305 T C -0.444 174.279 174.700 0.039 0.000 1.108 305 T CA -0.702 61.424 62.100 0.043 0.000 1.004 305 T CB 2.967 71.864 68.868 0.048 0.000 1.159 305 T HN -0.141 nan 8.240 nan 0.000 0.499 306 T N -0.026 114.553 114.554 0.041 0.000 2.868 306 T HA 0.447 4.763 4.350 -0.057 0.000 0.306 306 T C -0.574 174.140 174.700 0.022 0.000 1.224 306 T CA -0.600 61.520 62.100 0.032 0.000 1.012 306 T CB 1.827 70.722 68.868 0.044 0.000 1.221 306 T HN 0.842 nan 8.240 nan 0.000 0.499 307 E N 2.406 122.605 120.200 -0.001 0.000 2.499 307 E HA 0.196 4.513 4.350 -0.057 0.000 0.199 307 E C 0.170 176.778 176.600 0.014 0.000 1.016 307 E CA -0.348 56.035 56.400 -0.029 0.000 0.933 307 E CB 0.157 29.804 29.700 -0.088 0.000 1.050 307 E HN 0.525 nan 8.360 nan 0.000 0.462 308 R N 1.669 122.205 120.500 0.059 0.000 2.886 308 R HA 0.227 4.533 4.340 -0.057 0.000 0.306 308 R C -1.948 174.470 176.300 0.198 0.000 1.300 308 R CA -1.297 54.895 56.100 0.153 0.000 1.441 308 R CB 0.917 31.249 30.300 0.053 0.000 1.328 308 R HN 0.017 nan 8.270 nan 0.000 0.629 309 P HA -0.127 nan 4.420 nan 0.000 0.223 309 P C 0.261 177.619 177.300 0.097 0.000 1.151 309 P CA 1.094 64.260 63.100 0.109 0.000 0.787 309 P CB 0.525 32.279 31.700 0.091 0.000 0.788 310 E N 0.489 120.749 120.200 0.099 0.000 2.097 310 E HA -0.143 4.173 4.350 -0.057 0.000 0.196 310 E C 2.395 178.950 176.600 -0.075 0.000 1.000 310 E CA 1.814 58.186 56.400 -0.047 0.000 0.804 310 E CB -1.510 28.041 29.700 -0.249 0.000 0.740 310 E HN 0.325 nan 8.360 nan 0.000 0.454 311 G N 0.405 109.254 108.800 0.082 0.000 2.421 311 G HA2 -0.164 3.762 3.960 -0.057 0.000 0.217 311 G HA3 -0.164 3.762 3.960 -0.057 0.000 0.217 311 G C 1.586 176.530 174.900 0.074 0.000 1.143 311 G CA 0.574 45.753 45.100 0.131 0.000 0.784 311 G HN 0.168 nan 8.290 nan 0.000 0.541 312 I N 0.346 120.961 120.570 0.075 0.000 2.163 312 I HA -0.124 4.012 4.170 -0.057 0.000 0.240 312 I C 2.615 178.744 176.117 0.021 0.000 1.081 312 I CA 1.459 62.786 61.300 0.047 0.000 1.353 312 I CB -0.276 37.755 38.000 0.051 0.000 1.054 312 I HN 0.262 nan 8.210 nan 0.000 0.407 313 E N 1.449 121.657 120.200 0.013 0.000 2.085 313 E HA -0.250 4.066 4.350 -0.057 0.000 0.194 313 E C 2.180 178.769 176.600 -0.017 0.000 0.994 313 E CA 1.453 57.851 56.400 -0.003 0.000 0.801 313 E CB -0.021 29.673 29.700 -0.009 0.000 0.743 313 E HN 0.489 nan 8.360 nan 0.000 0.453 314 A N -0.145 122.657 122.820 -0.030 0.000 2.066 314 A HA 0.136 4.422 4.320 -0.057 0.000 0.218 314 A C 1.872 179.441 177.584 -0.025 0.000 1.157 314 A CA 1.227 53.241 52.037 -0.038 0.000 0.670 314 A CB -0.416 18.546 19.000 -0.063 0.000 0.804 314 A HN 0.541 nan 8.150 nan 0.000 0.453 315 G N -1.702 107.090 108.800 -0.014 0.000 2.141 315 G HA2 -0.286 3.640 3.960 -0.057 0.000 0.231 315 G HA3 -0.286 3.640 3.960 -0.057 0.000 0.231 315 G C 0.918 175.803 174.900 -0.025 0.000 0.984 315 G CA 1.322 46.412 45.100 -0.017 0.000 0.660 315 G HN 1.225 nan 8.290 nan 0.000 0.525 316 T N -1.814 112.735 114.554 -0.009 0.000 3.054 316 T HA 0.573 4.889 4.350 -0.057 0.000 0.259 316 T C 1.007 175.707 174.700 0.000 0.000 1.092 316 T CA 0.881 62.975 62.100 -0.009 0.000 1.121 316 T CB 0.427 69.313 68.868 0.029 0.000 0.912 316 T HN 0.488 nan 8.240 nan 0.000 0.489 317 L N 0.046 121.285 121.223 0.026 0.000 2.333 317 L HA 0.684 4.990 4.340 -0.057 0.000 0.263 317 L C -0.610 176.272 176.870 0.020 0.000 1.014 317 L CA -1.257 53.602 54.840 0.031 0.000 0.820 317 L CB 2.454 44.559 42.059 0.076 0.000 1.352 317 L HN -0.088 nan 8.230 nan 0.000 0.421 318 K N 1.713 122.122 120.400 0.015 0.000 2.541 318 K HA 0.455 4.741 4.320 -0.057 0.000 0.250 318 K C -1.646 174.974 176.600 0.034 0.000 0.950 318 K CA -0.692 55.607 56.287 0.019 0.000 0.805 318 K CB 1.919 34.421 32.500 0.003 0.000 1.166 318 K HN 0.345 nan 8.250 nan 0.000 0.430 319 L N 7.208 128.455 121.223 0.040 0.000 2.283 319 L HA 0.353 4.659 4.340 -0.057 0.000 0.287 319 L C 0.145 177.043 176.870 0.047 0.000 1.073 319 L CA 0.357 55.225 54.840 0.046 0.000 0.822 319 L CB 0.525 42.610 42.059 0.044 0.000 1.186 319 L HN 0.745 nan 8.230 nan 0.000 0.436 320 I N 2.358 122.963 120.570 0.058 0.000 3.947 320 I HA 0.588 4.724 4.170 -0.057 0.000 0.327 320 I C 0.887 177.035 176.117 0.051 0.000 1.519 320 I CA -0.033 61.304 61.300 0.061 0.000 1.122 320 I CB -0.224 37.830 38.000 0.090 0.000 1.146 320 I HN 0.680 nan 8.210 nan 0.000 0.442 321 G N 2.718 111.542 108.800 0.040 0.000 2.598 321 G HA2 -0.360 3.566 3.960 -0.057 0.000 0.269 321 G HA3 -0.360 3.566 3.960 -0.057 0.000 0.269 321 G C 0.498 175.404 174.900 0.009 0.000 1.289 321 G CA 0.706 45.819 45.100 0.021 0.000 0.926 321 G HN 0.775 nan 8.290 nan 0.000 0.567 322 T N -2.515 112.029 114.554 -0.017 0.000 3.091 322 T HA 0.288 4.604 4.350 -0.057 0.000 0.277 322 T C 0.514 175.175 174.700 -0.065 0.000 0.996 322 T CA 0.525 62.593 62.100 -0.054 0.000 0.897 322 T CB 0.095 68.919 68.868 -0.074 0.000 1.109 322 T HN 0.558 nan 8.240 nan 0.000 0.534 323 N N 2.970 121.648 118.700 -0.037 0.000 2.452 323 N HA 0.170 4.877 4.740 -0.057 0.000 0.266 323 N C 1.120 176.604 175.510 -0.042 0.000 1.209 323 N CA -0.060 52.968 53.050 -0.036 0.000 0.929 323 N CB 1.442 39.920 38.487 -0.016 0.000 1.063 323 N HN 0.398 nan 8.380 nan 0.000 0.472 324 K N 2.895 123.261 120.400 -0.057 0.000 2.030 324 K HA -0.305 3.981 4.320 -0.057 0.000 0.222 324 K C 1.355 177.936 176.600 -0.032 0.000 1.056 324 K CA 1.818 58.069 56.287 -0.061 0.000 0.957 324 K CB 0.028 32.496 32.500 -0.053 0.000 0.727 324 K HN 0.667 nan 8.250 nan 0.000 0.452 325 E N 0.454 120.644 120.200 -0.016 0.000 2.171 325 E HA -0.267 4.049 4.350 -0.057 0.000 0.197 325 E C 1.658 178.268 176.600 0.017 0.000 0.997 325 E CA 1.774 58.175 56.400 0.001 0.000 0.810 325 E CB -0.674 29.027 29.700 0.002 0.000 0.738 325 E HN 0.375 nan 8.360 nan 0.000 0.467 326 N N 0.857 119.568 118.700 0.018 0.000 2.135 326 N HA -0.024 4.682 4.740 -0.057 0.000 0.186 326 N C 2.115 177.670 175.510 0.075 0.000 1.027 326 N CA 1.031 54.105 53.050 0.039 0.000 0.849 326 N CB -0.183 38.324 38.487 0.033 0.000 1.002 326 N HN 0.160 nan 8.380 nan 0.000 0.425 327 L N 0.181 121.445 121.223 0.067 0.000 2.079 327 L HA -0.144 4.162 4.340 -0.057 0.000 0.210 327 L C 2.088 179.066 176.870 0.181 0.000 1.081 327 L CA 0.939 55.865 54.840 0.143 0.000 0.752 327 L CB -0.503 41.513 42.059 -0.072 0.000 0.896 327 L HN 0.232 nan 8.230 nan 0.000 0.433 328 I N 0.500 121.119 120.570 0.082 0.000 2.163 328 I HA -0.302 3.834 4.170 -0.057 0.000 0.240 328 I C 2.759 178.934 176.117 0.096 0.000 1.081 328 I CA 1.620 62.969 61.300 0.083 0.000 1.353 328 I CB -0.352 37.668 38.000 0.035 0.000 1.054 328 I HN 0.337 nan 8.210 nan 0.000 0.407 329 K N 0.793 121.238 120.400 0.075 0.000 2.057 329 K HA -0.165 4.121 4.320 -0.057 0.000 0.207 329 K C 1.806 178.453 176.600 0.079 0.000 1.049 329 K CA 1.293 57.619 56.287 0.066 0.000 0.931 329 K CB -0.304 32.225 32.500 0.048 0.000 0.714 329 K HN 0.192 nan 8.250 nan 0.000 0.440 330 E N 1.240 121.498 120.200 0.096 0.000 2.051 330 E HA -0.141 4.175 4.350 -0.057 0.000 0.192 330 E C 2.271 178.926 176.600 0.091 0.000 0.991 330 E CA 1.454 57.907 56.400 0.088 0.000 0.799 330 E CB -0.358 29.399 29.700 0.096 0.000 0.748 330 E HN 0.514 nan 8.360 nan 0.000 0.449 331 A N 1.500 124.414 122.820 0.156 0.000 1.877 331 A HA -0.126 4.160 4.320 -0.057 0.000 0.216 331 A C 2.419 180.080 177.584 0.128 0.000 1.186 331 A CA 1.092 53.220 52.037 0.152 0.000 0.620 331 A CB -0.768 18.456 19.000 0.373 0.000 0.822 331 A HN 0.164 nan 8.150 nan 0.000 0.443 332 L N -0.523 120.770 121.223 0.117 0.000 2.083 332 L HA -0.209 4.097 4.340 -0.057 0.000 0.209 332 L C 2.408 179.326 176.870 0.079 0.000 1.083 332 L CA 1.740 56.632 54.840 0.086 0.000 0.752 332 L CB -0.677 41.422 42.059 0.067 0.000 0.899 332 L HN 0.466 nan 8.230 nan 0.000 0.433 333 D N 0.462 120.908 120.400 0.077 0.000 2.104 333 D HA -0.188 4.418 4.640 -0.057 0.000 0.194 333 D C 2.275 178.631 176.300 0.094 0.000 0.994 333 D CA 1.372 55.414 54.000 0.070 0.000 0.830 333 D CB 0.004 40.839 40.800 0.057 0.000 0.959 333 D HN 0.197 nan 8.370 nan 0.000 0.452 334 L N -0.253 121.038 121.223 0.113 0.000 2.056 334 L HA -0.099 4.207 4.340 -0.057 0.000 0.207 334 L C 2.649 179.687 176.870 0.281 0.000 1.078 334 L CA 0.597 55.545 54.840 0.180 0.000 0.749 334 L CB -0.416 41.737 42.059 0.158 0.000 0.901 334 L HN 0.157 nan 8.230 nan 0.000 0.433 335 L N -0.396 120.959 121.223 0.221 0.000 2.141 335 L HA -0.194 4.113 4.340 -0.057 0.000 0.209 335 L C 1.846 178.748 176.870 0.054 0.000 1.094 335 L CA 0.977 55.899 54.840 0.136 0.000 0.763 335 L CB -0.403 41.685 42.059 0.050 0.000 0.908 335 L HN 0.286 nan 8.230 nan 0.000 0.437 336 D N -1.135 119.307 120.400 0.069 0.000 2.327 336 D HA 0.021 4.627 4.640 -0.057 0.000 0.205 336 D C 0.303 176.635 176.300 0.054 0.000 0.989 336 D CA 0.553 54.579 54.000 0.042 0.000 0.873 336 D CB 0.121 40.944 40.800 0.038 0.000 0.955 336 D HN 0.188 nan 8.370 nan 0.000 0.515 337 N N 1.015 119.766 118.700 0.084 0.000 2.569 337 N HA 0.128 4.834 4.740 -0.057 0.000 0.254 337 N C 0.725 176.305 175.510 0.117 0.000 1.004 337 N CA -0.169 52.930 53.050 0.081 0.000 0.904 337 N CB 1.887 40.414 38.487 0.068 0.000 1.165 337 N HN -0.040 nan 8.380 nan 0.000 0.513 338 K N 1.003 121.467 120.400 0.108 0.000 2.113 338 K HA -0.222 4.065 4.320 -0.057 0.000 0.208 338 K C 1.495 178.170 176.600 0.125 0.000 1.047 338 K CA 1.212 57.581 56.287 0.136 0.000 0.928 338 K CB 0.357 32.916 32.500 0.097 0.000 0.716 338 K HN 0.555 nan 8.250 nan 0.000 0.446 339 E N 0.765 121.015 120.200 0.083 0.000 2.077 339 E HA -0.176 4.140 4.350 -0.057 0.000 0.193 339 E C 1.769 178.402 176.600 0.055 0.000 0.989 339 E CA 1.500 57.936 56.400 0.059 0.000 0.800 339 E CB 0.130 29.855 29.700 0.041 0.000 0.746 339 E HN 0.140 nan 8.360 nan 0.000 0.452 340 S N 0.013 115.752 115.700 0.066 0.000 2.356 340 S HA -0.194 4.242 4.470 -0.057 0.000 0.223 340 S C 1.792 176.414 174.600 0.036 0.000 1.032 340 S CA 1.137 59.365 58.200 0.047 0.000 1.005 340 S CB -0.536 62.699 63.200 0.058 0.000 0.867 340 S HN 0.446 nan 8.310 nan 0.000 0.449 341 H N 1.573 120.629 119.070 -0.023 0.000 2.321 341 H HA -0.105 4.416 4.556 -0.058 0.000 0.300 341 H C 1.355 176.620 175.328 -0.104 0.000 1.087 341 H CA 1.776 57.762 56.048 -0.103 0.000 1.319 341 H CB -0.264 29.413 29.762 -0.142 0.000 1.379 341 H HN 0.263 nan 8.280 nan 0.000 0.501 342 D N 0.672 121.101 120.400 0.049 0.000 2.117 342 D HA -0.118 4.488 4.640 -0.057 0.000 0.197 342 D C 2.293 178.556 176.300 -0.061 0.000 0.987 342 D CA 0.938 54.939 54.000 0.001 0.000 0.829 342 D CB -0.124 40.707 40.800 0.052 0.000 0.961 342 D HN 0.408 nan 8.370 nan 0.000 0.460 343 K N -0.034 120.339 120.400 -0.045 0.000 2.032 343 K HA -0.069 4.217 4.320 -0.057 0.000 0.209 343 K C 2.289 178.840 176.600 -0.082 0.000 1.048 343 K CA 1.109 57.368 56.287 -0.047 0.000 0.927 343 K CB -0.095 32.390 32.500 -0.026 0.000 0.712 343 K HN 0.157 nan 8.250 nan 0.000 0.441 344 M N 0.078 119.600 119.600 -0.130 0.000 2.123 344 M HA -0.081 4.365 4.480 -0.057 0.000 0.263 344 M C 2.502 178.686 176.300 -0.193 0.000 1.069 344 M CA 1.425 56.632 55.300 -0.156 0.000 1.133 344 M CB -0.370 32.116 32.600 -0.190 0.000 1.356 344 M HN 0.197 nan 8.290 nan 0.000 0.415 345 A N 0.297 122.935 122.820 -0.304 0.000 1.940 345 A HA -0.205 4.081 4.320 -0.057 0.000 0.219 345 A C 1.975 179.482 177.584 -0.128 0.000 1.176 345 A CA 1.609 53.484 52.037 -0.270 0.000 0.631 345 A CB -0.682 18.104 19.000 -0.358 0.000 0.814 345 A HN 0.608 nan 8.150 nan 0.000 0.446 346 Q N -0.510 119.233 119.800 -0.094 0.000 2.432 346 Q HA 0.302 4.608 4.340 -0.057 0.000 0.205 346 Q C 0.883 176.860 176.000 -0.038 0.000 0.945 346 Q CA 0.096 55.870 55.803 -0.048 0.000 0.924 346 Q CB -0.210 28.509 28.738 -0.031 0.000 1.016 346 Q HN 0.638 nan 8.270 nan 0.000 0.503 347 A N 1.293 124.084 122.820 -0.048 0.000 2.531 347 A HA 0.384 4.670 4.320 -0.057 0.000 0.236 347 A C 0.097 177.669 177.584 -0.021 0.000 1.062 347 A CA 0.077 52.094 52.037 -0.034 0.000 0.760 347 A CB 0.139 19.116 19.000 -0.038 0.000 0.995 347 A HN 0.326 nan 8.150 nan 0.000 0.501 348 A N 3.025 125.837 122.820 -0.014 0.000 2.404 348 A HA 0.370 4.656 4.320 -0.057 0.000 0.273 348 A C 0.607 178.194 177.584 0.004 0.000 1.144 348 A CA -0.439 51.599 52.037 0.001 0.000 0.806 348 A CB -0.322 18.677 19.000 -0.001 0.000 1.080 348 A HN 0.895 nan 8.150 nan 0.000 0.509 349 N N 3.572 122.293 118.700 0.034 0.000 2.414 349 N HA 0.061 4.767 4.740 -0.057 0.000 0.268 349 N C -1.511 174.021 175.510 0.037 0.000 1.286 349 N CA -1.487 51.597 53.050 0.057 0.000 0.896 349 N CB 0.865 39.410 38.487 0.098 0.000 1.093 349 N HN 0.366 nan 8.380 nan 0.000 0.480 350 P HA 0.008 nan 4.420 nan 0.000 0.245 350 P C -0.023 177.158 177.300 -0.198 0.000 1.206 350 P CA 0.731 63.706 63.100 -0.208 0.000 0.781 350 P CB 0.033 31.486 31.700 -0.412 0.000 0.994 351 Y N 0.403 120.783 120.300 0.134 0.000 2.470 351 Y HA 0.501 5.014 4.550 -0.062 0.000 0.284 351 Y C 1.546 177.446 175.900 0.001 0.000 1.188 351 Y CA 0.466 58.620 58.100 0.090 0.000 1.269 351 Y CB -0.030 38.451 38.460 0.035 0.000 1.094 351 Y HN 0.009 nan 8.280 nan 0.000 0.518 352 G N 0.233 109.094 108.800 0.103 0.000 2.347 352 G HA2 0.076 4.002 3.960 -0.057 0.000 0.321 352 G HA3 0.076 4.002 3.960 -0.057 0.000 0.321 352 G C -0.972 173.855 174.900 -0.122 0.000 1.412 352 G CA -0.245 44.645 45.100 -0.351 0.000 0.990 352 G HN 0.117 nan 8.290 nan 0.000 0.637 353 D N -1.754 118.499 120.400 -0.245 0.000 2.469 353 D HA 0.420 5.026 4.640 -0.057 0.000 0.213 353 D C 1.604 177.871 176.300 -0.055 0.000 1.135 353 D CA 0.962 54.989 54.000 0.046 0.000 0.834 353 D CB 0.401 41.382 40.800 0.302 0.000 1.009 353 D HN 2.189 nan 8.370 nan 0.000 0.507 354 G N 0.012 108.678 108.800 -0.223 0.000 2.176 354 G HA2 -0.233 3.693 3.960 -0.057 0.000 0.232 354 G HA3 -0.233 3.693 3.960 -0.057 0.000 0.232 354 G C 0.057 174.551 174.900 -0.675 0.000 0.986 354 G CA 0.004 44.842 45.100 -0.437 0.000 0.643 354 G HN 0.273 nan 8.290 nan 0.000 0.522 355 F N 0.798 120.679 119.950 -0.116 0.000 2.879 355 F HA 0.651 5.163 4.527 -0.025 0.000 0.354 355 F C 1.737 177.465 175.800 -0.120 0.000 1.291 355 F CA 0.209 58.157 58.000 -0.086 0.000 1.238 355 F CB 0.468 39.447 39.000 -0.036 0.000 1.005 355 F HN 0.206 nan 8.300 nan 0.000 0.508 356 A N 0.313 123.083 122.820 -0.083 0.000 1.929 356 A HA 0.091 4.378 4.320 -0.057 0.000 0.216 356 A C 2.427 179.944 177.584 -0.113 0.000 1.176 356 A CA 1.568 53.535 52.037 -0.117 0.000 0.628 356 A CB -0.648 18.252 19.000 -0.167 0.000 0.816 356 A HN 0.397 nan 8.150 nan 0.000 0.444 357 A N 0.807 123.553 122.820 -0.123 0.000 1.883 357 A HA -0.231 4.055 4.320 -0.057 0.000 0.217 357 A C 1.887 179.393 177.584 -0.129 0.000 1.186 357 A CA 1.884 53.826 52.037 -0.158 0.000 0.624 357 A CB -0.688 18.226 19.000 -0.142 0.000 0.822 357 A HN 0.539 nan 8.150 nan 0.000 0.444 358 N N -0.201 118.481 118.700 -0.031 0.000 2.223 358 N HA -0.129 4.577 4.740 -0.057 0.000 0.185 358 N C 1.774 177.275 175.510 -0.015 0.000 1.016 358 N CA 1.305 54.358 53.050 0.006 0.000 0.863 358 N CB -0.426 38.114 38.487 0.088 0.000 0.983 358 N HN 0.554 nan 8.380 nan 0.000 0.429 359 R N 0.373 120.863 120.500 -0.016 0.000 2.115 359 R HA 0.120 4.426 4.340 -0.057 0.000 0.226 359 R C 2.205 178.438 176.300 -0.112 0.000 1.100 359 R CA 0.580 56.676 56.100 -0.007 0.000 0.980 359 R CB -0.179 30.159 30.300 0.062 0.000 0.875 359 R HN 0.246 nan 8.270 nan 0.000 0.445 360 I N 1.041 121.466 120.570 -0.242 0.000 2.202 360 I HA -0.278 3.858 4.170 -0.057 0.000 0.242 360 I C 2.212 178.091 176.117 -0.396 0.000 1.091 360 I CA 1.305 62.276 61.300 -0.549 0.000 1.368 360 I CB -0.278 37.219 38.000 -0.839 0.000 1.058 360 I HN 0.132 nan 8.210 nan 0.000 0.410 361 L N 0.588 121.656 121.223 -0.258 0.000 2.046 361 L HA -0.190 4.116 4.340 -0.057 0.000 0.208 361 L C 2.912 179.843 176.870 0.102 0.000 1.077 361 L CA 1.377 56.150 54.840 -0.112 0.000 0.747 361 L CB -1.004 41.000 42.059 -0.091 0.000 0.896 361 L HN 0.240 nan 8.230 nan 0.000 0.432 362 A N 0.416 123.252 122.820 0.027 0.000 1.908 362 A HA -0.167 4.119 4.320 -0.057 0.000 0.218 362 A C 2.586 180.164 177.584 -0.011 0.000 1.181 362 A CA 1.861 53.925 52.037 0.046 0.000 0.627 362 A CB -0.650 18.369 19.000 0.032 0.000 0.818 362 A HN 0.408 nan 8.150 nan 0.000 0.445 363 A N 0.057 122.767 122.820 -0.182 0.000 1.877 363 A HA -0.093 4.193 4.320 -0.057 0.000 0.216 363 A C 2.124 179.639 177.584 -0.114 0.000 1.186 363 A CA 1.549 53.282 52.037 -0.507 0.000 0.620 363 A CB -0.655 17.715 19.000 -1.050 0.000 0.822 363 A HN 0.508 nan 8.150 nan 0.000 0.443 364 I N -0.448 120.177 120.570 0.093 0.000 2.208 364 I HA -0.286 3.850 4.170 -0.057 0.000 0.245 364 I C 2.466 178.853 176.117 0.451 0.000 1.097 364 I CA 1.424 62.933 61.300 0.348 0.000 1.363 364 I CB -0.361 37.879 38.000 0.399 0.000 1.051 364 I HN 0.263 nan 8.210 nan 0.000 0.413 365 K N 0.959 121.560 120.400 0.335 0.000 2.009 365 K HA -0.192 4.094 4.320 -0.057 0.000 0.210 365 K C 2.370 179.093 176.600 0.205 0.000 1.049 365 K CA 2.058 58.489 56.287 0.239 0.000 0.929 365 K CB -0.539 32.045 32.500 0.139 0.000 0.714 365 K HN 0.456 nan 8.250 nan 0.000 0.440 366 S N 0.469 116.265 115.700 0.161 0.000 2.374 366 S HA -0.272 4.164 4.470 -0.057 0.000 0.227 366 S C 2.061 176.746 174.600 0.141 0.000 1.037 366 S CA 1.902 60.189 58.200 0.144 0.000 1.024 366 S CB -0.679 62.623 63.200 0.170 0.000 0.861 366 S HN 0.485 nan 8.310 nan 0.000 0.456 367 H N 0.653 119.762 119.070 0.065 0.000 2.326 367 H HA 0.086 4.608 4.556 -0.057 0.000 0.301 367 H C 1.377 176.596 175.328 -0.182 0.000 1.081 367 H CA 1.910 57.907 56.048 -0.085 0.000 1.334 367 H CB -0.387 29.245 29.762 -0.217 0.000 1.385 367 H HN 0.489 nan 8.280 nan 0.000 0.504 368 F N 0.017 120.038 119.950 0.119 0.000 2.664 368 F HA 0.163 4.656 4.527 -0.057 0.000 0.296 368 F C 1.505 177.293 175.800 -0.020 0.000 1.125 368 F CA 0.661 58.684 58.000 0.038 0.000 1.444 368 F CB 0.426 39.492 39.000 0.110 0.000 1.114 368 F HN 0.274 nan 8.300 nan 0.000 0.576 369 E N -0.550 119.731 120.200 0.136 0.000 2.676 369 E HA 0.042 4.358 4.350 -0.057 0.000 0.222 369 E C -0.131 176.488 176.600 0.031 0.000 0.968 369 E CA 0.059 56.498 56.400 0.066 0.000 1.090 369 E CB 0.478 30.207 29.700 0.047 0.000 1.066 369 E HN 0.036 nan 8.360 nan 0.000 0.496 370 E N -0.151 120.059 120.200 0.016 0.000 2.791 370 E HA -0.140 4.176 4.350 -0.057 0.000 0.271 370 E C -0.656 175.964 176.600 0.034 0.000 1.044 370 E CA 0.887 57.294 56.400 0.011 0.000 0.814 370 E CB -2.655 27.044 29.700 -0.001 0.000 1.400 370 E HN 0.124 nan 8.360 nan 0.000 0.423 371 T N 2.977 117.562 114.554 0.053 0.000 2.987 371 T HA 0.135 4.451 4.350 -0.057 0.000 0.288 371 T C 0.099 174.845 174.700 0.077 0.000 0.981 371 T CA -0.223 61.912 62.100 0.058 0.000 1.031 371 T CB 0.012 68.917 68.868 0.061 0.000 0.976 371 T HN 0.153 nan 8.240 nan 0.000 0.612 372 D N 3.906 124.346 120.400 0.068 0.000 4.599 372 D HA -0.215 4.391 4.640 -0.057 0.000 0.245 372 D C 0.787 177.154 176.300 0.112 0.000 1.474 372 D CA 0.138 54.187 54.000 0.081 0.000 0.960 372 D CB -0.216 40.620 40.800 0.060 0.000 1.280 372 D HN 0.658 nan 8.370 nan 0.000 0.716 373 R N 1.562 122.159 120.500 0.162 0.000 2.416 373 R HA -0.084 4.222 4.340 -0.057 0.000 0.278 373 R C -1.934 174.498 176.300 0.219 0.000 0.954 373 R CA -0.630 55.614 56.100 0.241 0.000 1.077 373 R CB -1.077 29.481 30.300 0.430 0.000 0.832 373 R HN 0.284 nan 8.270 nan 0.000 0.432 374 P HA 0.022 nan 4.420 nan 0.000 0.272 374 P C -0.696 176.740 177.300 0.228 0.000 1.240 374 P CA -0.160 63.050 63.100 0.184 0.000 0.791 374 P CB 0.637 32.423 31.700 0.144 0.000 0.978 375 E N 0.788 121.087 120.200 0.165 0.000 2.354 375 E HA 0.108 4.424 4.350 -0.057 0.000 0.269 375 E C -0.565 176.147 176.600 0.187 0.000 1.036 375 E CA -0.147 56.341 56.400 0.146 0.000 0.876 375 E CB -0.075 29.683 29.700 0.097 0.000 1.009 375 E HN 0.217 nan 8.360 nan 0.000 0.416 376 D N 2.666 123.166 120.400 0.166 0.000 2.424 376 D HA 0.004 4.610 4.640 -0.057 0.000 0.244 376 D C -0.469 175.939 176.300 0.181 0.000 1.134 376 D CA -0.046 54.069 54.000 0.192 0.000 0.881 376 D CB 0.127 41.001 40.800 0.123 0.000 1.191 376 D HN 0.360 nan 8.370 nan 0.000 0.445 377 F N 4.566 124.577 119.950 0.102 0.000 2.557 377 F HA 0.084 4.579 4.527 -0.053 0.000 0.384 377 F C 0.041 175.873 175.800 0.054 0.000 1.057 377 F CA -0.770 57.278 58.000 0.079 0.000 1.169 377 F CB 0.008 39.063 39.000 0.092 0.000 1.070 377 F HN 0.124 nan 8.300 nan 0.000 0.554 378 I N 8.138 128.333 120.570 -0.625 0.000 2.330 378 I HA 0.459 4.595 4.170 -0.057 0.000 0.289 378 I C -0.438 175.124 176.117 -0.925 0.000 1.001 378 I CA -0.801 60.130 61.300 -0.615 0.000 1.193 378 I CB 0.195 38.037 38.000 -0.264 0.000 1.345 378 I HN 0.464 nan 8.210 nan 0.000 0.461 379 V N 0.000 119.375 119.914 -0.898 0.000 2.409 379 V HA 0.000 4.086 4.120 -0.057 0.000 0.244 379 V CA 0.000 61.975 62.300 -0.542 0.000 1.235 379 V CB 0.000 31.688 31.823 -0.225 0.000 1.184 379 V HN 0.000 nan 8.190 nan 0.000 0.556