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 1j2r_1_C DATA FIRST_RESID 13 DATA SEQUENCE LELNAKTTAL VVIDLQEGIL PFAGGPHTAD EVVNRAGKLA AKFRASGQPV DATA SEQUENCE FLVRVGWSAD YAEALKQPVD APSPAKVLPE NWWQHPAALG TTDSDIEIIK DATA SEQUENCE RQWGAFYGTD LELQLRRRGI DTIVLCGIST NIGVESTARN AWELGFNLVI DATA SEQUENCE AEDACSAASA EQHNNSINHI YPRIARVRSV EEILNAL 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.880 176.870 0.016 0.000 1.165 13 L CA 0.000 54.850 54.840 0.017 0.000 0.813 13 L CB 0.000 42.070 42.059 0.019 0.000 0.961 14 E N 6.029 126.242 120.200 0.022 0.000 2.092 14 E HA 0.625 4.975 4.350 0.000 0.000 0.271 14 E C -1.263 175.355 176.600 0.029 0.000 0.919 14 E CA -0.511 55.902 56.400 0.021 0.000 0.760 14 E CB 1.603 31.316 29.700 0.021 0.000 1.106 14 E HN 0.473 nan 8.360 nan 0.000 0.408 15 L N 2.570 123.807 121.223 0.023 0.000 2.354 15 L HA 0.386 4.726 4.340 0.000 0.000 0.269 15 L C -0.005 176.879 176.870 0.022 0.000 1.005 15 L CA -1.160 53.700 54.840 0.032 0.000 0.819 15 L CB 1.675 43.751 42.059 0.029 0.000 1.311 15 L HN 0.355 nan 8.230 nan 0.000 0.423 16 N N 1.421 120.142 118.700 0.036 0.000 2.482 16 N HA 0.226 4.966 4.740 0.000 0.000 0.242 16 N C 0.616 176.141 175.510 0.025 0.000 1.100 16 N CA 0.088 53.155 53.050 0.029 0.000 0.946 16 N CB 1.677 40.188 38.487 0.041 0.000 1.227 16 N HN 0.762 nan 8.380 nan 0.000 0.508 17 A N 4.737 127.552 122.820 -0.008 0.000 1.940 17 A HA -0.157 4.163 4.320 0.000 0.000 0.219 17 A C 1.914 179.491 177.584 -0.012 0.000 1.176 17 A CA 1.237 53.248 52.037 -0.045 0.000 0.631 17 A CB -0.189 18.758 19.000 -0.088 0.000 0.814 17 A HN 0.586 nan 8.150 nan 0.000 0.446 18 K N -0.081 120.323 120.400 0.007 0.000 2.283 18 K HA -0.069 4.252 4.320 0.000 0.000 0.202 18 K C 1.387 178.023 176.600 0.060 0.000 1.048 18 K CA 1.606 57.909 56.287 0.026 0.000 0.948 18 K CB -0.791 31.722 32.500 0.021 0.000 0.742 18 K HN 0.712 nan 8.250 nan 0.000 0.458 19 T N -2.143 112.457 114.554 0.076 0.000 3.215 19 T HA 0.197 4.547 4.350 0.000 0.000 0.271 19 T C 0.242 175.032 174.700 0.149 0.000 1.012 19 T CA -0.563 61.603 62.100 0.110 0.000 0.899 19 T CB 0.098 69.027 68.868 0.101 0.000 1.089 19 T HN -0.207 nan 8.240 nan 0.000 0.552 20 T N 2.354 117.006 114.554 0.163 0.000 2.823 20 T HA 0.784 5.134 4.350 0.000 0.000 0.279 20 T C -0.339 174.589 174.700 0.380 0.000 0.998 20 T CA -0.563 61.682 62.100 0.242 0.000 0.994 20 T CB 1.599 70.596 68.868 0.215 0.000 0.960 20 T HN 0.534 nan 8.240 nan 0.000 0.448 21 A N 2.330 125.356 122.820 0.342 0.000 2.423 21 A HA 0.865 5.185 4.320 0.000 0.000 0.304 21 A C -1.328 176.199 177.584 -0.095 0.000 1.104 21 A CA -0.747 51.443 52.037 0.256 0.000 0.757 21 A CB 1.241 20.423 19.000 0.303 0.000 1.313 21 A HN 0.698 nan 8.150 nan 0.000 0.423 22 L N 1.472 122.355 121.223 -0.567 0.000 2.295 22 L HA 0.708 5.048 4.340 0.000 0.000 0.285 22 L C -1.044 175.699 176.870 -0.212 0.000 1.035 22 L CA -0.188 54.215 54.840 -0.729 0.000 0.806 22 L CB 1.644 42.926 42.059 -1.295 0.000 1.214 22 L HN 0.384 nan 8.230 nan 0.000 0.426 23 V N 5.916 125.735 119.914 -0.157 0.000 2.407 23 V HA 0.455 4.575 4.120 0.000 0.000 0.291 23 V C -0.623 175.417 176.094 -0.090 0.000 1.018 23 V CA -0.666 61.586 62.300 -0.081 0.000 0.842 23 V CB 1.808 33.539 31.823 -0.153 0.000 0.996 23 V HN 0.501 nan 8.190 nan 0.000 0.426 24 V N 6.068 125.945 119.914 -0.061 0.000 2.334 24 V HA 0.442 4.562 4.120 0.000 0.000 0.281 24 V C -0.059 176.013 176.094 -0.036 0.000 1.016 24 V CA -0.508 61.758 62.300 -0.057 0.000 0.832 24 V CB 1.595 33.385 31.823 -0.055 0.000 0.999 24 V HN 0.596 nan 8.190 nan 0.000 0.439 25 I N 4.489 125.034 120.570 -0.040 0.000 2.301 25 I HA 0.321 4.491 4.170 0.000 0.000 0.292 25 I C 0.484 176.575 176.117 -0.043 0.000 1.046 25 I CA 0.158 61.436 61.300 -0.036 0.000 1.282 25 I CB 0.453 38.437 38.000 -0.027 0.000 1.409 25 I HN 0.687 nan 8.210 nan 0.000 0.484 26 D N 4.452 124.823 120.400 -0.049 0.000 2.800 26 D HA -0.199 4.441 4.640 0.000 0.000 0.232 26 D C 0.035 176.270 176.300 -0.108 0.000 1.137 26 D CA 0.723 54.664 54.000 -0.098 0.000 0.718 26 D CB -1.157 39.571 40.800 -0.120 0.000 1.084 26 D HN 0.468 nan 8.370 nan 0.000 0.432 27 L N 0.964 122.153 121.223 -0.057 0.000 2.387 27 L HA 0.144 4.484 4.340 0.000 0.000 0.267 27 L C 0.993 177.834 176.870 -0.049 0.000 1.197 27 L CA 0.059 54.871 54.840 -0.048 0.000 1.070 27 L CB -0.104 41.944 42.059 -0.018 0.000 1.349 27 L HN 0.119 nan 8.230 nan 0.000 0.422 28 Q N 0.204 119.915 119.800 -0.147 0.000 2.421 28 Q HA 0.341 4.681 4.340 0.000 0.000 0.280 28 Q C -0.255 175.594 176.000 -0.252 0.000 1.085 28 Q CA -0.934 54.739 55.803 -0.218 0.000 0.807 28 Q CB 1.951 30.471 28.738 -0.363 0.000 1.405 28 Q HN 0.144 nan 8.270 nan 0.000 0.419 29 E N 1.804 121.885 120.200 -0.197 0.000 2.153 29 E HA -0.136 4.214 4.350 0.000 0.000 0.194 29 E C 1.684 178.168 176.600 -0.193 0.000 0.988 29 E CA 1.663 57.979 56.400 -0.141 0.000 0.811 29 E CB -0.203 29.460 29.700 -0.063 0.000 0.746 29 E HN 0.948 nan 8.360 nan 0.000 0.466 30 G N 0.900 109.465 108.800 -0.392 0.000 2.443 30 G HA2 -0.160 3.800 3.960 0.000 0.000 0.219 30 G HA3 -0.160 3.800 3.960 0.000 0.000 0.219 30 G C 1.521 176.175 174.900 -0.410 0.000 1.131 30 G CA 0.162 44.993 45.100 -0.448 0.000 0.775 30 G HN 0.148 nan 8.290 nan 0.000 0.547 31 I N 0.491 120.793 120.570 -0.448 0.000 3.035 31 I HA 0.142 4.313 4.170 0.000 0.000 0.271 31 I C 2.558 178.713 176.117 0.063 0.000 1.190 31 I CA 0.302 61.545 61.300 -0.095 0.000 1.472 31 I CB -0.582 37.264 38.000 -0.256 0.000 1.116 31 I HN 0.161 nan 8.210 nan 0.000 0.443 32 L N 1.390 122.578 121.223 -0.058 0.000 2.081 32 L HA -0.167 4.174 4.340 0.000 0.000 0.212 32 L C -0.280 176.559 176.870 -0.051 0.000 1.080 32 L CA 1.624 56.440 54.840 -0.040 0.000 0.754 32 L CB -2.170 39.855 42.059 -0.057 0.000 0.893 32 L HN 0.188 nan 8.230 nan 0.000 0.433 33 P HA -0.162 nan 4.420 nan 0.000 0.223 33 P C 1.225 178.342 177.300 -0.305 0.000 1.144 33 P CA 1.363 64.314 63.100 -0.250 0.000 0.783 33 P CB -0.057 31.414 31.700 -0.381 0.000 0.771 34 F N -0.686 119.250 119.950 -0.023 0.000 2.780 34 F HA 0.173 4.700 4.527 0.001 0.000 0.299 34 F C 1.375 177.160 175.800 -0.026 0.000 1.146 34 F CA -0.284 57.706 58.000 -0.016 0.000 1.428 34 F CB -0.502 38.490 39.000 -0.014 0.000 1.115 34 F HN -0.219 nan 8.300 nan 0.000 0.583 35 A N 0.785 123.658 122.820 0.089 0.000 2.475 35 A HA 0.438 4.758 4.320 0.000 0.000 0.293 35 A C 1.492 179.084 177.584 0.014 0.000 1.252 35 A CA 0.487 52.550 52.037 0.043 0.000 0.920 35 A CB -0.494 18.516 19.000 0.017 0.000 1.125 35 A HN 0.434 nan 8.150 nan 0.000 0.528 36 G N 1.648 110.459 108.800 0.019 0.000 2.608 36 G HA2 0.485 4.446 3.960 0.000 0.000 0.210 36 G HA3 0.485 4.446 3.960 0.000 0.000 0.210 36 G C 0.680 175.562 174.900 -0.030 0.000 1.139 36 G CA 0.697 45.797 45.100 -0.000 0.000 0.812 36 G HN 1.672 nan 8.290 nan 0.000 0.529 37 G N -1.052 107.716 108.800 -0.053 0.000 2.321 37 G HA2 0.397 4.357 3.960 0.000 0.000 0.298 37 G HA3 0.397 4.357 3.960 0.000 0.000 0.298 37 G C -2.753 172.013 174.900 -0.223 0.000 1.385 37 G CA -0.010 45.015 45.100 -0.124 0.000 0.856 37 G HN -0.147 nan 8.290 nan 0.000 0.584 38 P HA 0.108 nan 4.420 nan 0.000 0.245 38 P C -0.091 176.890 177.300 -0.532 0.000 1.206 38 P CA 0.516 63.360 63.100 -0.426 0.000 0.781 38 P CB 0.113 31.517 31.700 -0.493 0.000 0.994 39 H N 0.235 119.173 119.070 -0.220 0.000 2.458 39 H HA 0.250 4.806 4.556 0.000 0.000 0.330 39 H C 0.859 176.127 175.328 -0.101 0.000 1.111 39 H CA -0.099 55.863 56.048 -0.143 0.000 1.245 39 H CB 1.263 30.934 29.762 -0.153 0.000 1.456 39 H HN -0.010 nan 8.280 nan 0.000 0.488 40 T N -1.299 113.277 114.554 0.037 0.000 2.788 40 T HA 0.300 4.650 4.350 0.000 0.000 0.287 40 T C 1.598 176.304 174.700 0.011 0.000 1.007 40 T CA -0.254 61.850 62.100 0.007 0.000 1.005 40 T CB 0.989 69.855 68.868 -0.003 0.000 1.012 40 T HN 0.616 nan 8.240 nan 0.000 0.530 41 A N 0.407 123.225 122.820 -0.005 0.000 1.908 41 A HA -0.116 4.204 4.320 0.000 0.000 0.218 41 A C 2.026 179.604 177.584 -0.010 0.000 1.181 41 A CA 2.174 54.206 52.037 -0.010 0.000 0.627 41 A CB -1.359 17.629 19.000 -0.020 0.000 0.818 41 A HN 1.022 nan 8.150 nan 0.000 0.445 42 D N -0.739 119.655 120.400 -0.009 0.000 2.117 42 D HA -0.145 4.495 4.640 0.000 0.000 0.197 42 D C 1.933 178.229 176.300 -0.006 0.000 0.987 42 D CA 1.570 55.565 54.000 -0.008 0.000 0.829 42 D CB -0.127 40.669 40.800 -0.007 0.000 0.961 42 D HN 0.625 nan 8.370 nan 0.000 0.460 43 E N -0.485 119.717 120.200 0.003 0.000 2.038 43 E HA -0.178 4.172 4.350 0.000 0.000 0.195 43 E C 2.299 178.884 176.600 -0.026 0.000 1.000 43 E CA 1.218 57.620 56.400 0.002 0.000 0.803 43 E CB -0.019 29.708 29.700 0.044 0.000 0.750 43 E HN 0.170 nan 8.360 nan 0.000 0.448 44 V N 0.787 120.686 119.914 -0.025 0.000 2.295 44 V HA -0.229 3.891 4.120 0.000 0.000 0.246 44 V C 2.336 178.408 176.094 -0.037 0.000 1.049 44 V CA 1.362 63.635 62.300 -0.045 0.000 1.024 44 V CB -0.348 31.457 31.823 -0.031 0.000 0.648 44 V HN 0.135 nan 8.190 nan 0.000 0.447 45 V N 0.660 120.559 119.914 -0.026 0.000 2.307 45 V HA -0.272 3.849 4.120 0.000 0.000 0.245 45 V C 2.352 178.434 176.094 -0.021 0.000 1.045 45 V CA 2.370 64.656 62.300 -0.022 0.000 1.024 45 V CB -0.919 30.894 31.823 -0.017 0.000 0.651 45 V HN 0.695 nan 8.190 nan 0.000 0.449 46 N N 0.367 119.055 118.700 -0.019 0.000 2.069 46 N HA -0.209 4.532 4.740 0.000 0.000 0.191 46 N C 2.080 177.579 175.510 -0.019 0.000 1.031 46 N CA 1.590 54.630 53.050 -0.016 0.000 0.852 46 N CB 0.006 38.486 38.487 -0.012 0.000 1.018 46 N HN 0.451 nan 8.380 nan 0.000 0.423 47 R N 0.201 120.685 120.500 -0.028 0.000 2.119 47 R HA 0.084 4.425 4.340 0.000 0.000 0.222 47 R C 2.350 178.635 176.300 -0.026 0.000 1.088 47 R CA 0.860 56.942 56.100 -0.030 0.000 0.984 47 R CB -0.199 30.070 30.300 -0.052 0.000 0.884 47 R HN 0.224 nan 8.270 nan 0.000 0.447 48 A N 1.044 123.843 122.820 -0.035 0.000 1.933 48 A HA -0.091 4.229 4.320 0.000 0.000 0.218 48 A C 2.355 179.924 177.584 -0.025 0.000 1.175 48 A CA 1.768 53.783 52.037 -0.036 0.000 0.628 48 A CB -1.061 17.912 19.000 -0.045 0.000 0.814 48 A HN 0.444 nan 8.150 nan 0.000 0.444 49 G N -0.374 108.413 108.800 -0.021 0.000 2.422 49 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 49 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 49 G C 1.682 176.582 174.900 -0.000 0.000 1.146 49 G CA 1.110 46.201 45.100 -0.016 0.000 0.769 49 G HN 0.580 nan 8.290 nan 0.000 0.547 50 K N -0.190 120.213 120.400 0.004 0.000 2.026 50 K HA 0.088 4.408 4.320 0.000 0.000 0.208 50 K C 2.519 179.148 176.600 0.049 0.000 1.048 50 K CA 0.717 57.014 56.287 0.017 0.000 0.929 50 K CB -0.293 32.213 32.500 0.009 0.000 0.713 50 K HN 0.254 nan 8.250 nan 0.000 0.439 51 L N 0.533 121.793 121.223 0.062 0.000 2.017 51 L HA -0.213 4.128 4.340 0.000 0.000 0.208 51 L C 2.618 179.616 176.870 0.214 0.000 1.073 51 L CA 1.292 56.223 54.840 0.151 0.000 0.745 51 L CB -0.620 41.500 42.059 0.101 0.000 0.894 51 L HN 0.225 nan 8.230 nan 0.000 0.432 52 A N -0.073 122.794 122.820 0.078 0.000 1.902 52 A HA -0.186 4.134 4.320 0.000 0.000 0.217 52 A C 2.515 180.154 177.584 0.092 0.000 1.181 52 A CA 1.780 53.848 52.037 0.052 0.000 0.623 52 A CB -0.715 18.268 19.000 -0.029 0.000 0.818 52 A HN 0.424 nan 8.150 nan 0.000 0.443 53 A N -0.264 122.592 122.820 0.060 0.000 1.902 53 A HA -0.149 4.171 4.320 0.000 0.000 0.217 53 A C 2.073 179.688 177.584 0.051 0.000 1.181 53 A CA 2.324 54.384 52.037 0.038 0.000 0.623 53 A CB -0.386 18.624 19.000 0.017 0.000 0.818 53 A HN 0.457 nan 8.150 nan 0.000 0.443 54 K N -0.793 119.649 120.400 0.072 0.000 2.057 54 K HA -0.051 4.270 4.320 0.000 0.000 0.206 54 K C 1.452 178.046 176.600 -0.010 0.000 1.050 54 K CA 1.538 57.834 56.287 0.016 0.000 0.935 54 K CB -0.609 31.886 32.500 -0.009 0.000 0.715 54 K HN 0.361 nan 8.250 nan 0.000 0.439 55 F N 0.910 120.846 119.950 -0.024 0.000 2.134 55 F HA -0.070 4.457 4.527 0.000 0.000 0.299 55 F C 2.217 177.996 175.800 -0.036 0.000 1.097 55 F CA 1.503 59.488 58.000 -0.026 0.000 1.264 55 F CB -0.178 38.806 39.000 -0.027 0.000 1.001 55 F HN -0.014 nan 8.300 nan 0.000 0.479 56 R N -0.134 120.446 120.500 0.132 0.000 2.081 56 R HA -0.128 4.212 4.340 0.000 0.000 0.235 56 R C 2.379 178.687 176.300 0.014 0.000 1.131 56 R CA 1.249 57.376 56.100 0.046 0.000 0.960 56 R CB -0.841 29.469 30.300 0.017 0.000 0.856 56 R HN 0.277 nan 8.270 nan 0.000 0.436 57 A N 0.460 123.283 122.820 0.004 0.000 2.015 57 A HA -0.082 4.238 4.320 0.000 0.000 0.219 57 A C 1.977 179.543 177.584 -0.029 0.000 1.163 57 A CA 1.405 53.433 52.037 -0.016 0.000 0.646 57 A CB -0.106 18.882 19.000 -0.020 0.000 0.806 57 A HN 0.202 nan 8.150 nan 0.000 0.448 58 S N -1.523 114.150 115.700 -0.045 0.000 2.558 58 S HA 0.341 4.811 4.470 0.000 0.000 0.217 58 S C 1.366 175.945 174.600 -0.035 0.000 0.975 58 S CA 0.667 58.828 58.200 -0.065 0.000 0.912 58 S CB 0.028 63.141 63.200 -0.144 0.000 0.776 58 S HN 1.594 nan 8.310 nan 0.000 0.526 59 G N 1.648 110.441 108.800 -0.011 0.000 2.176 59 G HA2 -0.204 3.756 3.960 0.000 0.000 0.252 59 G HA3 -0.204 3.756 3.960 0.000 0.000 0.252 59 G C -0.223 174.690 174.900 0.021 0.000 1.024 59 G CA -0.154 44.946 45.100 0.000 0.000 0.755 59 G HN 0.374 nan 8.290 nan 0.000 0.507 60 Q N -0.321 119.516 119.800 0.061 0.000 2.257 60 Q HA 0.506 4.846 4.340 0.000 0.000 0.262 60 Q C -2.352 173.734 176.000 0.144 0.000 0.997 60 Q CA -1.956 53.927 55.803 0.133 0.000 0.873 60 Q CB 1.679 30.540 28.738 0.205 0.000 1.312 60 Q HN 0.202 nan 8.270 nan 0.000 0.450 61 P HA 0.112 nan 4.420 nan 0.000 0.271 61 P C -0.781 176.404 177.300 -0.192 0.000 1.216 61 P CA -0.123 62.894 63.100 -0.139 0.000 0.776 61 P CB 0.573 32.139 31.700 -0.223 0.000 0.881 62 V N 4.381 124.092 119.914 -0.338 0.000 2.378 62 V HA 0.351 4.471 4.120 0.000 0.000 0.288 62 V C -0.422 175.417 176.094 -0.424 0.000 1.016 62 V CA -0.335 61.780 62.300 -0.309 0.000 0.840 62 V CB 0.576 32.280 31.823 -0.199 0.000 0.994 62 V HN 0.342 nan 8.190 nan 0.000 0.431 63 F N 5.298 125.151 119.950 -0.163 0.000 2.385 63 F HA 0.550 5.078 4.527 0.000 0.000 0.360 63 F C 0.156 175.883 175.800 -0.122 0.000 1.122 63 F CA -0.512 57.408 58.000 -0.133 0.000 1.090 63 F CB 1.235 40.143 39.000 -0.154 0.000 1.150 63 F HN 0.205 nan 8.300 nan 0.000 0.472 64 L N 5.271 126.527 121.223 0.055 0.000 2.262 64 L HA 0.487 4.828 4.340 0.000 0.000 0.288 64 L C -0.617 176.311 176.870 0.097 0.000 1.035 64 L CA -0.811 54.061 54.840 0.053 0.000 0.820 64 L CB 1.026 43.101 42.059 0.025 0.000 1.204 64 L HN 0.294 nan 8.230 nan 0.000 0.424 65 V N 4.447 124.398 119.914 0.061 0.000 2.439 65 V HA 0.492 4.612 4.120 0.000 0.000 0.282 65 V C 0.201 176.323 176.094 0.046 0.000 1.039 65 V CA -0.511 61.812 62.300 0.039 0.000 0.913 65 V CB 1.618 33.429 31.823 -0.020 0.000 0.983 65 V HN 0.733 nan 8.190 nan 0.000 0.460 66 R N 2.443 122.989 120.500 0.077 0.000 2.795 66 R HA 0.795 5.136 4.340 0.000 0.000 0.275 66 R C -1.528 174.821 176.300 0.081 0.000 0.981 66 R CA -0.767 55.376 56.100 0.071 0.000 0.917 66 R CB 2.636 33.059 30.300 0.205 0.000 1.202 66 R HN 0.494 nan 8.270 nan 0.000 0.469 67 V N 0.992 120.839 119.914 -0.111 0.000 2.628 67 V HA 0.950 5.070 4.120 0.000 0.000 0.306 67 V C -0.338 175.379 176.094 -0.628 0.000 1.045 67 V CA 0.170 62.329 62.300 -0.236 0.000 0.905 67 V CB 1.658 33.389 31.823 -0.154 0.000 0.997 67 V HN 0.978 nan 8.190 nan 0.000 0.436 68 G N 4.767 112.986 108.800 -0.968 0.000 2.317 68 G HA2 0.343 4.304 3.960 0.000 0.000 0.293 68 G HA3 0.343 4.304 3.960 0.000 0.000 0.293 68 G C -2.073 172.048 174.900 -1.298 0.000 1.287 68 G CA -0.472 43.747 45.100 -1.468 0.000 0.850 68 G HN 0.770 nan 8.290 nan 0.000 0.515 69 W N -0.305 121.029 121.300 0.058 0.000 3.118 69 W HA 0.617 5.277 4.660 0.000 0.000 0.328 69 W C 0.082 176.542 176.519 -0.097 0.000 1.239 69 W CA -0.785 56.531 57.345 -0.049 0.000 1.176 69 W CB 1.667 30.945 29.460 -0.303 0.000 1.433 69 W HN 0.652 nan 8.180 nan 0.000 0.562 70 S N 0.766 116.539 115.700 0.121 0.000 2.596 70 S HA 0.252 4.722 4.470 0.000 0.000 0.260 70 S C 1.264 175.810 174.600 -0.091 0.000 1.336 70 S CA 0.269 58.493 58.200 0.039 0.000 0.993 70 S CB 1.120 64.351 63.200 0.052 0.000 0.923 70 S HN 0.556 nan 8.310 nan 0.000 0.567 71 A N 1.390 124.184 122.820 -0.043 0.000 1.978 71 A HA -0.180 4.141 4.320 0.000 0.000 0.220 71 A C 1.591 179.188 177.584 0.021 0.000 1.170 71 A CA 1.980 53.992 52.037 -0.042 0.000 0.636 71 A CB -0.819 18.190 19.000 0.015 0.000 0.810 71 A HN 0.882 nan 8.150 nan 0.000 0.448 72 D N -3.665 116.765 120.400 0.050 0.000 2.349 72 D HA -0.065 4.575 4.640 0.000 0.000 0.224 72 D C 0.198 176.620 176.300 0.203 0.000 1.029 72 D CA 0.103 54.172 54.000 0.115 0.000 0.879 72 D CB -0.747 40.101 40.800 0.080 0.000 0.906 72 D HN 0.482 nan 8.370 nan 0.000 0.528 73 Y N -0.963 119.378 120.300 0.069 0.000 4.079 73 Y HA -0.335 4.215 4.550 0.000 0.000 0.223 73 Y C 1.902 177.835 175.900 0.054 0.000 1.155 73 Y CA 0.160 58.287 58.100 0.045 0.000 1.805 73 Y CB -1.919 36.484 38.460 -0.096 0.000 1.571 73 Y HN 0.244 nan 8.280 nan 0.000 0.654 74 A N -0.224 122.702 122.820 0.178 0.000 2.019 74 A HA -0.167 4.153 4.320 0.000 0.000 0.219 74 A C 1.836 179.521 177.584 0.168 0.000 1.164 74 A CA 1.828 53.949 52.037 0.140 0.000 0.644 74 A CB -0.240 18.823 19.000 0.105 0.000 0.805 74 A HN 0.566 nan 8.150 nan 0.000 0.449 75 E N 0.115 120.462 120.200 0.245 0.000 2.502 75 E HA 0.367 4.717 4.350 0.000 0.000 0.194 75 E C 0.672 177.504 176.600 0.386 0.000 1.062 75 E CA 0.463 57.045 56.400 0.304 0.000 0.867 75 E CB -0.083 29.814 29.700 0.329 0.000 0.888 75 E HN 0.568 nan 8.360 nan 0.000 0.510 76 A N 0.782 123.771 122.820 0.281 0.000 2.340 76 A HA 0.404 4.724 4.320 0.000 0.000 0.268 76 A C -0.185 177.427 177.584 0.047 0.000 1.100 76 A CA -0.564 51.520 52.037 0.080 0.000 0.803 76 A CB 0.301 19.128 19.000 -0.289 0.000 1.043 76 A HN 0.197 nan 8.150 nan 0.000 0.488 77 L N 1.064 122.299 121.223 0.020 0.000 2.453 77 L HA 0.208 4.549 4.340 0.000 0.000 0.272 77 L C 0.889 177.708 176.870 -0.084 0.000 1.182 77 L CA 0.222 55.043 54.840 -0.032 0.000 0.858 77 L CB 0.643 42.663 42.059 -0.066 0.000 1.120 77 L HN 0.833 nan 8.230 nan 0.000 0.474 78 K N 1.027 121.384 120.400 -0.071 0.000 2.501 78 K HA 0.158 4.478 4.320 0.000 0.000 0.204 78 K C -0.329 176.225 176.600 -0.076 0.000 1.067 78 K CA -0.226 56.011 56.287 -0.084 0.000 1.060 78 K CB 0.695 33.157 32.500 -0.064 0.000 0.873 78 K HN 0.469 nan 8.250 nan 0.000 0.540 79 Q N 1.746 121.500 119.800 -0.077 0.000 2.432 79 Q HA 0.095 4.435 4.340 0.000 0.000 0.264 79 Q C -2.159 173.798 176.000 -0.072 0.000 1.035 79 Q CA -1.231 54.529 55.803 -0.071 0.000 0.908 79 Q CB -0.136 28.555 28.738 -0.079 0.000 1.280 79 Q HN 0.017 nan 8.270 nan 0.000 0.455 80 P HA 0.026 nan 4.420 nan 0.000 0.267 80 P C -1.068 176.199 177.300 -0.055 0.000 1.205 80 P CA -0.023 63.044 63.100 -0.054 0.000 0.765 80 P CB 0.438 32.112 31.700 -0.043 0.000 0.828 81 V N -0.611 119.272 119.914 -0.052 0.000 3.130 81 V HA 0.423 4.543 4.120 0.000 0.000 0.310 81 V C 0.567 176.644 176.094 -0.028 0.000 1.158 81 V CA -0.658 61.617 62.300 -0.043 0.000 1.029 81 V CB 2.163 33.956 31.823 -0.049 0.000 1.057 81 V HN 0.208 nan 8.190 nan 0.000 0.436 82 D N 1.598 121.989 120.400 -0.015 0.000 2.183 82 D HA 0.183 4.823 4.640 0.000 0.000 0.203 82 D C 0.991 177.290 176.300 -0.002 0.000 0.969 82 D CA 2.095 56.091 54.000 -0.007 0.000 0.842 82 D CB 0.281 41.082 40.800 0.001 0.000 0.957 82 D HN 0.984 nan 8.370 nan 0.000 0.484 83 A N 1.643 124.467 122.820 0.007 0.000 3.159 83 A HA 0.381 4.701 4.320 0.000 0.000 0.330 83 A C -2.351 175.241 177.584 0.013 0.000 1.032 83 A CA -0.985 51.062 52.037 0.017 0.000 0.841 83 A CB 0.388 19.411 19.000 0.039 0.000 1.093 83 A HN -0.086 nan 8.150 nan 0.000 0.478 84 P HA 0.329 nan 4.420 nan 0.000 0.275 84 P C -0.091 177.185 177.300 -0.040 0.000 1.228 84 P CA 0.090 63.166 63.100 -0.040 0.000 0.786 84 P CB 1.117 32.776 31.700 -0.069 0.000 0.927 85 S N 2.628 118.292 115.700 -0.060 0.000 2.545 85 S HA 0.371 4.842 4.470 0.000 0.000 0.275 85 S C -1.814 172.699 174.600 -0.145 0.000 1.299 85 S CA -0.697 57.463 58.200 -0.067 0.000 1.048 85 S CB -0.164 63.000 63.200 -0.060 0.000 0.938 85 S HN 0.476 nan 8.310 nan 0.000 0.496 86 P HA 0.266 nan 4.420 nan 0.000 0.275 86 P C -1.070 176.059 177.300 -0.284 0.000 1.227 86 P CA -0.460 62.544 63.100 -0.161 0.000 0.781 86 P CB 0.558 32.211 31.700 -0.078 0.000 0.906 87 A N 2.619 125.178 122.820 -0.435 0.000 3.091 87 A HA 0.218 4.538 4.320 0.000 0.000 0.264 87 A C 0.609 177.993 177.584 -0.334 0.000 1.673 87 A CA -0.241 51.297 52.037 -0.832 0.000 1.362 87 A CB -0.820 17.502 19.000 -1.130 0.000 1.137 87 A HN 0.426 nan 8.150 nan 0.000 0.617 88 K N 0.512 120.850 120.400 -0.103 0.000 2.090 88 K HA 0.468 4.788 4.320 0.000 0.000 0.250 88 K C -0.206 176.465 176.600 0.118 0.000 1.004 88 K CA -0.391 55.906 56.287 0.016 0.000 0.919 88 K CB 0.862 33.370 32.500 0.012 0.000 1.045 88 K HN 0.181 nan 8.250 nan 0.000 0.471 89 V N 4.824 124.785 119.914 0.078 0.000 2.529 89 V HA 0.041 4.161 4.120 0.000 0.000 0.292 89 V C 0.403 176.499 176.094 0.004 0.000 1.028 89 V CA -0.134 62.201 62.300 0.058 0.000 1.074 89 V CB -0.091 31.760 31.823 0.046 0.000 0.958 89 V HN 0.563 nan 8.190 nan 0.000 0.481 90 L N 8.193 129.368 121.223 -0.080 0.000 2.456 90 L HA 0.266 4.606 4.340 0.000 0.000 0.272 90 L C -1.520 175.352 176.870 0.002 0.000 1.189 90 L CA -1.398 53.326 54.840 -0.194 0.000 0.846 90 L CB 0.384 42.138 42.059 -0.507 0.000 1.111 90 L HN 0.495 nan 8.230 nan 0.000 0.475 91 P HA 0.025 nan 4.420 nan 0.000 0.270 91 P C 0.097 177.503 177.300 0.176 0.000 1.223 91 P CA -0.321 62.870 63.100 0.151 0.000 0.785 91 P CB 0.766 32.584 31.700 0.198 0.000 0.923 92 E N 1.563 121.845 120.200 0.137 0.000 2.160 92 E HA -0.168 4.182 4.350 0.000 0.000 0.195 92 E C 1.239 177.942 176.600 0.173 0.000 0.991 92 E CA 1.307 57.791 56.400 0.140 0.000 0.810 92 E CB -0.487 29.271 29.700 0.097 0.000 0.742 92 E HN 0.583 nan 8.360 nan 0.000 0.466 93 N N 0.241 119.036 118.700 0.158 0.000 2.383 93 N HA -0.119 4.622 4.740 0.000 0.000 0.192 93 N C 1.396 176.993 175.510 0.146 0.000 1.141 93 N CA -0.043 53.086 53.050 0.132 0.000 0.851 93 N CB -0.776 37.757 38.487 0.076 0.000 0.976 93 N HN 0.282 nan 8.380 nan 0.000 0.465 94 W N 0.726 122.023 121.300 -0.006 0.000 2.304 94 W HA -0.207 4.453 4.660 0.000 0.000 0.315 94 W C 0.031 176.432 176.519 -0.197 0.000 1.233 94 W CA 1.096 58.353 57.345 -0.147 0.000 1.261 94 W CB -0.354 28.929 29.460 -0.295 0.000 1.150 94 W HN 0.252 nan 8.180 nan 0.000 0.494 95 W N 0.540 121.851 121.300 0.017 0.000 3.139 95 W HA 0.085 4.745 4.660 0.001 0.000 0.260 95 W C 0.891 177.253 176.519 -0.261 0.000 1.312 95 W CA -0.256 56.999 57.345 -0.151 0.000 1.606 95 W CB -0.672 28.765 29.460 -0.038 0.000 1.118 95 W HN -0.214 nan 8.180 nan 0.000 0.675 96 Q N 1.407 121.214 119.800 0.011 0.000 2.311 96 Q HA -0.009 4.331 4.340 0.000 0.000 0.272 96 Q C 0.152 176.092 176.000 -0.099 0.000 1.012 96 Q CA 0.361 56.138 55.803 -0.043 0.000 0.891 96 Q CB 0.250 28.999 28.738 0.019 0.000 1.201 96 Q HN 0.139 nan 8.270 nan 0.000 0.391 97 H N 5.283 124.364 119.070 0.019 0.000 2.803 97 H HA 0.166 4.722 4.556 0.000 0.000 0.330 97 H C -1.966 173.354 175.328 -0.014 0.000 1.057 97 H CA -1.799 54.244 56.048 -0.008 0.000 1.458 97 H CB 0.167 29.925 29.762 -0.007 0.000 1.470 97 H HN 0.578 nan 8.280 nan 0.000 0.560 98 P HA 0.005 nan 4.420 nan 0.000 0.268 98 P C 0.559 177.885 177.300 0.044 0.000 1.205 98 P CA -0.080 63.047 63.100 0.045 0.000 0.771 98 P CB 0.625 32.334 31.700 0.016 0.000 0.858 99 A N 3.911 126.748 122.820 0.028 0.000 1.948 99 A HA -0.197 4.124 4.320 0.000 0.000 0.220 99 A C 2.079 179.664 177.584 0.001 0.000 1.177 99 A CA 2.114 54.160 52.037 0.016 0.000 0.636 99 A CB -1.527 17.480 19.000 0.012 0.000 0.815 99 A HN 0.564 nan 8.150 nan 0.000 0.449 100 A N -1.180 121.640 122.820 -0.001 0.000 2.121 100 A HA 0.089 4.409 4.320 0.000 0.000 0.218 100 A C 1.842 179.416 177.584 -0.016 0.000 1.154 100 A CA 1.310 53.342 52.037 -0.008 0.000 0.679 100 A CB -0.399 18.597 19.000 -0.007 0.000 0.795 100 A HN 0.394 nan 8.150 nan 0.000 0.458 101 L N -0.846 120.365 121.223 -0.020 0.000 2.201 101 L HA 0.077 4.417 4.340 0.000 0.000 0.212 101 L C 1.831 178.666 176.870 -0.058 0.000 1.105 101 L CA 1.391 56.206 54.840 -0.041 0.000 0.775 101 L CB -1.028 41.000 42.059 -0.051 0.000 0.913 101 L HN 0.678 nan 8.230 nan 0.000 0.440 102 G N -0.269 108.501 108.800 -0.051 0.000 2.246 102 G HA2 -0.295 3.665 3.960 0.000 0.000 0.273 102 G HA3 -0.295 3.665 3.960 0.000 0.000 0.273 102 G C 0.515 175.364 174.900 -0.086 0.000 1.055 102 G CA 0.440 45.508 45.100 -0.053 0.000 0.851 102 G HN 0.323 nan 8.290 nan 0.000 0.500 103 T N 0.604 115.078 114.554 -0.133 0.000 2.905 103 T HA 0.410 4.760 4.350 0.000 0.000 0.299 103 T C 0.688 175.307 174.700 -0.134 0.000 1.024 103 T CA 1.417 63.389 62.100 -0.214 0.000 1.151 103 T CB 1.235 69.870 68.868 -0.389 0.000 0.987 103 T HN 0.593 nan 8.240 nan 0.000 0.535 104 T N 0.754 115.231 114.554 -0.129 0.000 2.887 104 T HA 0.285 4.635 4.350 0.000 0.000 0.292 104 T C 0.994 175.643 174.700 -0.086 0.000 1.087 104 T CA -0.726 61.323 62.100 -0.086 0.000 1.009 104 T CB 1.735 70.562 68.868 -0.069 0.000 1.203 104 T HN 0.614 nan 8.240 nan 0.000 0.518 105 D N 0.562 120.925 120.400 -0.062 0.000 2.178 105 D HA -0.102 4.538 4.640 0.000 0.000 0.201 105 D C 2.015 178.275 176.300 -0.067 0.000 0.980 105 D CA 2.064 56.031 54.000 -0.055 0.000 0.842 105 D CB 0.034 40.809 40.800 -0.040 0.000 0.948 105 D HN 0.448 nan 8.370 nan 0.000 0.472 106 S N -0.801 114.855 115.700 -0.074 0.000 2.489 106 S HA -0.046 4.425 4.470 0.000 0.000 0.228 106 S C 0.453 174.977 174.600 -0.127 0.000 0.995 106 S CA -0.164 57.984 58.200 -0.087 0.000 0.934 106 S CB -0.187 62.969 63.200 -0.073 0.000 0.771 106 S HN 0.062 nan 8.310 nan 0.000 0.522 107 D N 1.954 122.273 120.400 -0.136 0.000 2.443 107 D HA 0.245 4.885 4.640 0.000 0.000 0.239 107 D C -0.216 175.977 176.300 -0.179 0.000 1.136 107 D CA 0.242 54.134 54.000 -0.180 0.000 0.879 107 D CB 0.519 41.212 40.800 -0.178 0.000 1.195 107 D HN 0.324 nan 8.370 nan 0.000 0.443 108 I N 2.726 123.141 120.570 -0.258 0.000 2.312 108 I HA 0.021 4.191 4.170 0.000 0.000 0.291 108 I C 0.693 176.777 176.117 -0.054 0.000 1.031 108 I CA -0.480 60.700 61.300 -0.200 0.000 1.293 108 I CB 0.662 38.413 38.000 -0.415 0.000 1.403 108 I HN -0.046 nan 8.210 nan 0.000 0.484 109 E N 7.120 127.319 120.200 -0.002 0.000 2.194 109 E HA 0.362 4.712 4.350 0.000 0.000 0.284 109 E C -0.413 176.225 176.600 0.063 0.000 1.035 109 E CA -0.365 56.064 56.400 0.050 0.000 0.836 109 E CB 1.657 31.385 29.700 0.047 0.000 1.070 109 E HN 0.337 nan 8.360 nan 0.000 0.401 110 I N 4.175 124.795 120.570 0.083 0.000 2.404 110 I HA 0.338 4.508 4.170 0.000 0.000 0.293 110 I C 0.086 176.231 176.117 0.046 0.000 0.992 110 I CA -0.798 60.534 61.300 0.054 0.000 1.149 110 I CB 1.238 39.256 38.000 0.030 0.000 1.315 110 I HN 0.287 nan 8.210 nan 0.000 0.446 111 I N 6.373 126.961 120.570 0.030 0.000 2.389 111 I HA 0.332 4.503 4.170 0.000 0.000 0.288 111 I C 0.189 176.337 176.117 0.052 0.000 0.999 111 I CA -0.628 60.706 61.300 0.058 0.000 1.129 111 I CB 1.580 39.580 38.000 -0.001 0.000 1.288 111 I HN 0.598 nan 8.210 nan 0.000 0.444 112 K N 6.236 126.676 120.400 0.067 0.000 2.295 112 K HA 0.707 5.027 4.320 0.000 0.000 0.239 112 K C -0.123 176.504 176.600 0.045 0.000 0.991 112 K CA -0.891 55.437 56.287 0.068 0.000 0.845 112 K CB 2.260 34.806 32.500 0.076 0.000 1.197 112 K HN 0.237 nan 8.250 nan 0.000 0.441 113 R N 0.758 121.338 120.500 0.133 0.000 2.565 113 R HA 0.101 4.442 4.340 0.000 0.000 0.347 113 R C -0.027 176.557 176.300 0.473 0.000 1.010 113 R CA -0.000 56.223 56.100 0.205 0.000 1.126 113 R CB 0.552 31.025 30.300 0.288 0.000 1.331 113 R HN 0.923 nan 8.270 nan 0.000 0.552 114 Q N -1.956 118.069 119.800 0.374 0.000 2.813 114 Q HA 0.097 4.438 4.340 0.000 0.000 0.338 114 Q C 0.038 176.304 176.000 0.445 0.000 0.785 114 Q CA -0.686 55.365 55.803 0.414 0.000 0.834 114 Q CB -0.061 28.818 28.738 0.234 0.000 1.329 114 Q HN -0.173 nan 8.270 nan 0.000 0.511 115 W N 1.413 122.805 121.300 0.154 0.000 2.329 115 W HA 0.139 4.799 4.660 0.001 0.000 0.324 115 W C 1.385 177.968 176.519 0.106 0.000 1.222 115 W CA 1.717 59.129 57.345 0.112 0.000 1.270 115 W CB -1.187 28.326 29.460 0.088 0.000 1.167 115 W HN 0.677 nan 8.180 nan 0.000 0.467 116 G N -0.605 108.424 108.800 0.381 0.000 2.467 116 G HA2 0.417 4.378 3.960 0.000 0.000 0.257 116 G HA3 0.417 4.378 3.960 0.000 0.000 0.257 116 G C 0.536 175.567 174.900 0.218 0.000 1.227 116 G CA 0.041 45.319 45.100 0.296 0.000 0.835 116 G HN 0.232 nan 8.290 nan 0.000 0.556 117 A N 1.242 124.124 122.820 0.103 0.000 2.275 117 A HA 0.415 4.735 4.320 0.000 0.000 0.212 117 A C 1.284 178.719 177.584 -0.247 0.000 1.201 117 A CA 0.152 52.128 52.037 -0.101 0.000 0.843 117 A CB -0.104 18.744 19.000 -0.253 0.000 0.873 117 A HN 0.536 nan 8.150 nan 0.000 0.492 118 F N -2.176 117.830 119.950 0.093 0.000 2.343 118 F HA 0.199 4.726 4.527 0.000 0.000 0.286 118 F C 0.869 176.732 175.800 0.105 0.000 1.057 118 F CA -0.043 58.004 58.000 0.078 0.000 1.365 118 F CB -0.380 38.678 39.000 0.096 0.000 1.114 118 F HN 0.266 nan 8.300 nan 0.000 0.545 119 Y N 1.439 121.878 120.300 0.232 0.000 2.632 119 Y HA 0.341 4.892 4.550 0.000 0.000 0.329 119 Y C 1.120 177.088 175.900 0.113 0.000 1.174 119 Y CA 0.170 58.362 58.100 0.153 0.000 1.469 119 Y CB 0.344 38.881 38.460 0.128 0.000 1.242 119 Y HN 0.395 nan 8.280 nan 0.000 0.540 120 G N 3.433 111.929 108.800 -0.506 0.000 2.155 120 G HA2 -0.294 3.666 3.960 0.000 0.000 0.257 120 G HA3 -0.294 3.666 3.960 0.000 0.000 0.257 120 G C 0.179 175.016 174.900 -0.104 0.000 0.983 120 G CA 0.653 45.551 45.100 -0.337 0.000 0.676 120 G HN 1.144 nan 8.290 nan 0.000 0.528 121 T N -3.142 111.382 114.554 -0.051 0.000 2.883 121 T HA 0.604 4.954 4.350 0.000 0.000 0.284 121 T C 0.583 175.275 174.700 -0.013 0.000 1.041 121 T CA 0.420 62.504 62.100 -0.028 0.000 1.007 121 T CB 1.946 70.788 68.868 -0.044 0.000 1.220 121 T HN 0.226 nan 8.240 nan 0.000 0.552 122 D N 0.059 120.452 120.400 -0.012 0.000 2.368 122 D HA 0.064 4.704 4.640 0.000 0.000 0.218 122 D C 1.587 177.882 176.300 -0.009 0.000 1.112 122 D CA -0.362 53.645 54.000 0.013 0.000 0.834 122 D CB -0.058 40.760 40.800 0.030 0.000 0.953 122 D HN 0.299 nan 8.370 nan 0.000 0.505 123 L N 1.160 122.319 121.223 -0.107 0.000 2.017 123 L HA -0.111 4.229 4.340 0.000 0.000 0.208 123 L C 2.210 178.990 176.870 -0.151 0.000 1.073 123 L CA 1.920 56.572 54.840 -0.313 0.000 0.745 123 L CB -0.610 41.038 42.059 -0.684 0.000 0.894 123 L HN 0.073 nan 8.230 nan 0.000 0.432 124 E N -0.554 119.742 120.200 0.160 0.000 2.051 124 E HA -0.270 4.081 4.350 0.000 0.000 0.192 124 E C 2.356 179.076 176.600 0.201 0.000 0.991 124 E CA 1.596 58.193 56.400 0.327 0.000 0.799 124 E CB -0.340 29.600 29.700 0.400 0.000 0.748 124 E HN 0.590 nan 8.360 nan 0.000 0.449 125 L N 0.809 122.114 121.223 0.136 0.000 2.013 125 L HA -0.286 4.055 4.340 0.000 0.000 0.212 125 L C 2.564 179.506 176.870 0.120 0.000 1.073 125 L CA 1.638 56.545 54.840 0.111 0.000 0.753 125 L CB -0.264 41.843 42.059 0.080 0.000 0.890 125 L HN 0.242 nan 8.230 nan 0.000 0.432 126 Q N -0.182 119.687 119.800 0.115 0.000 2.050 126 Q HA -0.207 4.134 4.340 0.000 0.000 0.202 126 Q C 2.367 178.496 176.000 0.215 0.000 0.980 126 Q CA 1.883 57.799 55.803 0.189 0.000 0.840 126 Q CB -0.354 28.585 28.738 0.335 0.000 0.898 126 Q HN 0.591 nan 8.270 nan 0.000 0.424 127 L N 0.211 121.499 121.223 0.109 0.000 2.012 127 L HA -0.216 4.124 4.340 0.000 0.000 0.210 127 L C 2.714 179.726 176.870 0.236 0.000 1.073 127 L CA 1.412 56.320 54.840 0.114 0.000 0.748 127 L CB -0.378 41.587 42.059 -0.158 0.000 0.891 127 L HN 0.164 nan 8.230 nan 0.000 0.431 128 R N -0.343 120.313 120.500 0.260 0.000 2.073 128 R HA -0.075 4.265 4.340 0.000 0.000 0.229 128 R C 2.385 178.775 176.300 0.150 0.000 1.120 128 R CA 1.043 57.277 56.100 0.225 0.000 0.967 128 R CB -0.237 30.173 30.300 0.184 0.000 0.862 128 R HN 0.342 nan 8.270 nan 0.000 0.436 129 R N 0.347 120.926 120.500 0.132 0.000 2.189 129 R HA -0.019 4.322 4.340 0.000 0.000 0.218 129 R C 1.832 178.191 176.300 0.099 0.000 1.074 129 R CA 0.819 56.978 56.100 0.099 0.000 0.991 129 R CB -0.023 30.327 30.300 0.084 0.000 0.883 129 R HN 0.149 nan 8.270 nan 0.000 0.457 130 R N -0.152 120.424 120.500 0.127 0.000 2.310 130 R HA 0.079 4.420 4.340 0.000 0.000 0.202 130 R C 0.702 177.073 176.300 0.119 0.000 0.933 130 R CA 0.498 56.670 56.100 0.119 0.000 1.054 130 R CB 0.532 30.920 30.300 0.146 0.000 0.985 130 R HN 0.301 nan 8.270 nan 0.000 0.489 131 G N 1.548 110.424 108.800 0.126 0.000 2.198 131 G HA2 -0.222 3.738 3.960 0.000 0.000 0.257 131 G HA3 -0.222 3.738 3.960 0.000 0.000 0.257 131 G C -0.021 174.968 174.900 0.147 0.000 1.042 131 G CA -0.271 44.900 45.100 0.118 0.000 0.791 131 G HN 0.136 nan 8.290 nan 0.000 0.502 132 I N 1.317 122.006 120.570 0.200 0.000 2.342 132 I HA 0.304 4.474 4.170 0.000 0.000 0.291 132 I C 0.811 177.121 176.117 0.322 0.000 1.010 132 I CA -0.333 61.103 61.300 0.227 0.000 1.308 132 I CB 1.506 39.634 38.000 0.214 0.000 1.400 132 I HN 0.323 nan 8.210 nan 0.000 0.488 133 D N 2.264 122.829 120.400 0.276 0.000 2.469 133 D HA 0.049 4.689 4.640 0.000 0.000 0.213 133 D C 0.036 176.544 176.300 0.347 0.000 1.135 133 D CA 0.069 54.258 54.000 0.314 0.000 0.834 133 D CB 0.562 41.454 40.800 0.153 0.000 1.009 133 D HN 0.326 nan 8.370 nan 0.000 0.507 134 T N 0.683 115.402 114.554 0.276 0.000 2.921 134 T HA 0.563 4.913 4.350 0.000 0.000 0.297 134 T C -0.475 174.328 174.700 0.171 0.000 1.013 134 T CA -0.522 61.710 62.100 0.220 0.000 0.990 134 T CB 1.906 70.878 68.868 0.174 0.000 1.023 134 T HN -0.005 nan 8.240 nan 0.000 0.447 135 I N 2.415 123.065 120.570 0.134 0.000 2.465 135 I HA 0.462 4.632 4.170 0.000 0.000 0.291 135 I C -0.469 175.692 176.117 0.074 0.000 1.014 135 I CA -1.170 60.164 61.300 0.057 0.000 1.093 135 I CB 2.062 40.047 38.000 -0.027 0.000 1.267 135 I HN 0.274 nan 8.210 nan 0.000 0.431 136 V N 6.854 126.800 119.914 0.053 0.000 2.383 136 V HA 0.323 4.443 4.120 0.000 0.000 0.275 136 V C -0.256 175.807 176.094 -0.053 0.000 1.036 136 V CA -0.466 61.853 62.300 0.031 0.000 0.889 136 V CB 1.483 33.373 31.823 0.111 0.000 0.985 136 V HN 0.374 nan 8.190 nan 0.000 0.459 137 L N 7.197 128.392 121.223 -0.046 0.000 2.346 137 L HA 0.900 5.240 4.340 0.000 0.000 0.276 137 L C -0.219 176.600 176.870 -0.085 0.000 1.006 137 L CA 0.107 54.909 54.840 -0.064 0.000 0.817 137 L CB 1.403 43.444 42.059 -0.031 0.000 1.272 137 L HN 0.984 nan 8.230 nan 0.000 0.421 138 C N 1.605 120.858 119.300 -0.078 0.000 3.332 138 C HA 1.063 5.524 4.460 0.000 0.000 0.329 138 C C 0.111 175.069 174.990 -0.053 0.000 1.434 138 C CA -0.017 58.956 59.018 -0.075 0.000 1.314 138 C CB 1.061 28.755 27.740 -0.077 0.000 1.664 138 C HN 1.547 nan 8.230 nan 0.000 0.457 139 G N 0.293 109.068 108.800 -0.042 0.000 2.270 139 G HA2 0.323 4.283 3.960 0.000 0.000 0.268 139 G HA3 0.323 4.283 3.960 0.000 0.000 0.268 139 G C -1.849 173.043 174.900 -0.013 0.000 1.312 139 G CA -0.302 44.779 45.100 -0.031 0.000 1.050 139 G HN 1.286 nan 8.290 nan 0.000 0.474 140 I N 0.784 121.341 120.570 -0.021 0.000 2.498 140 I HA 0.585 4.755 4.170 0.000 0.000 0.290 140 I C 0.212 176.298 176.117 -0.051 0.000 1.032 140 I CA -0.789 60.502 61.300 -0.016 0.000 1.073 140 I CB 2.158 40.153 38.000 -0.008 0.000 1.251 140 I HN 0.585 nan 8.210 nan 0.000 0.426 141 S N 2.818 118.471 115.700 -0.078 0.000 2.525 141 S HA 0.304 4.774 4.470 0.000 0.000 0.290 141 S C 1.094 175.693 174.600 -0.002 0.000 1.152 141 S CA -0.440 57.734 58.200 -0.043 0.000 1.072 141 S CB 1.446 64.582 63.200 -0.106 0.000 1.027 141 S HN 0.710 nan 8.310 nan 0.000 0.500 142 T N 3.612 118.219 114.554 0.088 0.000 2.653 142 T HA -0.189 4.161 4.350 0.000 0.000 0.268 142 T C 1.542 176.330 174.700 0.147 0.000 1.035 142 T CA 2.169 64.367 62.100 0.164 0.000 1.154 142 T CB -0.501 68.538 68.868 0.286 0.000 0.862 142 T HN 0.853 nan 8.240 nan 0.000 0.441 143 N N 0.536 119.266 118.700 0.050 0.000 2.280 143 N HA 0.063 4.803 4.740 0.000 0.000 0.192 143 N C 0.970 176.406 175.510 -0.123 0.000 1.109 143 N CA 0.112 53.154 53.050 -0.013 0.000 0.855 143 N CB 0.089 38.570 38.487 -0.010 0.000 0.974 143 N HN 0.318 nan 8.380 nan 0.000 0.482 144 I N 0.264 120.693 120.570 -0.236 0.000 5.420 144 I HA 0.252 4.422 4.170 0.000 0.000 0.236 144 I C 2.386 178.303 176.117 -0.333 0.000 0.905 144 I CA 0.623 61.554 61.300 -0.615 0.000 2.003 144 I CB -1.283 36.168 38.000 -0.915 0.000 1.473 144 I HN 0.112 nan 8.210 nan 0.000 0.475 145 G N 0.858 109.486 108.800 -0.286 0.000 2.408 145 G HA2 -0.082 3.878 3.960 0.000 0.000 0.217 145 G HA3 -0.082 3.878 3.960 0.000 0.000 0.217 145 G C 1.720 176.660 174.900 0.065 0.000 1.150 145 G CA 0.938 46.029 45.100 -0.015 0.000 0.776 145 G HN 0.203 nan 8.290 nan 0.000 0.542 146 V N 0.637 120.576 119.914 0.041 0.000 2.343 146 V HA -0.182 3.938 4.120 0.000 0.000 0.247 146 V C 2.550 178.764 176.094 0.201 0.000 1.051 146 V CA 2.289 64.651 62.300 0.104 0.000 1.036 146 V CB -0.400 31.479 31.823 0.092 0.000 0.654 146 V HN 0.552 nan 8.190 nan 0.000 0.451 147 E N -0.075 120.237 120.200 0.188 0.000 2.107 147 E HA -0.158 4.192 4.350 0.000 0.000 0.191 147 E C 2.369 179.065 176.600 0.160 0.000 0.982 147 E CA 1.195 57.690 56.400 0.158 0.000 0.809 147 E CB -0.038 29.663 29.700 0.002 0.000 0.756 147 E HN 0.551 nan 8.360 nan 0.000 0.459 148 S N -0.113 115.712 115.700 0.209 0.000 2.368 148 S HA -0.137 4.334 4.470 0.000 0.000 0.225 148 S C 1.959 176.724 174.600 0.275 0.000 1.030 148 S CA 1.561 59.920 58.200 0.264 0.000 0.999 148 S CB -0.315 63.110 63.200 0.374 0.000 0.844 148 S HN 0.364 nan 8.310 nan 0.000 0.459 149 T N 2.235 116.954 114.554 0.275 0.000 2.746 149 T HA -0.049 4.301 4.350 0.000 0.000 0.267 149 T C 2.124 177.048 174.700 0.373 0.000 1.039 149 T CA 1.242 63.543 62.100 0.335 0.000 1.142 149 T CB -0.488 68.492 68.868 0.187 0.000 0.866 149 T HN 0.459 nan 8.240 nan 0.000 0.444 150 A N 1.789 124.788 122.820 0.298 0.000 1.877 150 A HA -0.119 4.201 4.320 0.000 0.000 0.216 150 A C 2.381 180.136 177.584 0.285 0.000 1.186 150 A CA 1.515 53.737 52.037 0.309 0.000 0.620 150 A CB -0.531 18.713 19.000 0.405 0.000 0.822 150 A HN 0.403 nan 8.150 nan 0.000 0.443 151 R N -0.224 120.407 120.500 0.219 0.000 2.083 151 R HA -0.153 4.187 4.340 0.000 0.000 0.237 151 R C 2.111 178.566 176.300 0.259 0.000 1.137 151 R CA 1.836 58.068 56.100 0.220 0.000 0.951 151 R CB -0.538 29.848 30.300 0.143 0.000 0.851 151 R HN 0.721 nan 8.270 nan 0.000 0.434 152 N N 0.219 119.035 118.700 0.193 0.000 2.069 152 N HA -0.188 4.552 4.740 0.000 0.000 0.191 152 N C 1.862 177.318 175.510 -0.090 0.000 1.031 152 N CA 1.079 54.149 53.050 0.034 0.000 0.852 152 N CB -0.177 38.318 38.487 0.013 0.000 1.018 152 N HN 0.229 nan 8.380 nan 0.000 0.423 153 A N 0.452 123.309 122.820 0.061 0.000 1.902 153 A HA -0.186 4.134 4.320 0.000 0.000 0.217 153 A C 1.937 179.697 177.584 0.294 0.000 1.181 153 A CA 1.218 53.359 52.037 0.174 0.000 0.623 153 A CB -1.017 18.209 19.000 0.377 0.000 0.818 153 A HN 0.632 nan 8.150 nan 0.000 0.443 154 W N 0.997 122.358 121.300 0.102 0.000 2.379 154 W HA -0.121 4.539 4.660 0.001 0.000 0.307 154 W C 1.929 178.453 176.519 0.009 0.000 1.200 154 W CA 1.797 59.188 57.345 0.075 0.000 1.297 154 W CB -0.153 29.352 29.460 0.074 0.000 1.140 154 W HN 0.458 nan 8.180 nan 0.000 0.507 155 E N 0.237 120.395 120.200 -0.070 0.000 2.153 155 E HA -0.215 4.135 4.350 0.000 0.000 0.194 155 E C 2.071 178.490 176.600 -0.301 0.000 0.988 155 E CA 1.426 57.638 56.400 -0.313 0.000 0.811 155 E CB -0.586 29.048 29.700 -0.110 0.000 0.746 155 E HN 0.373 nan 8.360 nan 0.000 0.466 156 L N -0.408 120.679 121.223 -0.226 0.000 2.551 156 L HA 0.021 4.361 4.340 0.000 0.000 0.228 156 L C 1.520 178.122 176.870 -0.447 0.000 1.153 156 L CA 0.605 55.276 54.840 -0.281 0.000 0.851 156 L CB -0.080 41.857 42.059 -0.204 0.000 0.959 156 L HN 0.332 nan 8.230 nan 0.000 0.451 157 G N -0.976 107.593 108.800 -0.386 0.000 2.176 157 G HA2 -0.263 3.698 3.960 0.000 0.000 0.232 157 G HA3 -0.263 3.698 3.960 0.000 0.000 0.232 157 G C 0.107 174.819 174.900 -0.313 0.000 0.986 157 G CA -0.604 44.263 45.100 -0.388 0.000 0.643 157 G HN 0.126 nan 8.290 nan 0.000 0.522 158 F N 2.012 121.950 119.950 -0.019 0.000 2.429 158 F HA 0.407 4.934 4.527 0.000 0.000 0.348 158 F C 0.996 176.858 175.800 0.103 0.000 1.109 158 F CA -0.877 57.154 58.000 0.052 0.000 1.232 158 F CB 0.476 39.526 39.000 0.084 0.000 1.157 158 F HN -0.061 nan 8.300 nan 0.000 0.564 159 N N 2.786 121.659 118.700 0.288 0.000 2.492 159 N HA 0.203 4.943 4.740 0.000 0.000 0.262 159 N C -0.934 174.725 175.510 0.249 0.000 1.202 159 N CA -0.253 52.939 53.050 0.236 0.000 0.926 159 N CB 1.064 39.657 38.487 0.175 0.000 1.078 159 N HN 0.364 nan 8.380 nan 0.000 0.454 160 L N 2.586 123.947 121.223 0.230 0.000 2.346 160 L HA 0.505 4.845 4.340 0.000 0.000 0.276 160 L C -1.020 175.923 176.870 0.122 0.000 1.006 160 L CA -0.774 54.178 54.840 0.187 0.000 0.817 160 L CB 1.905 44.099 42.059 0.223 0.000 1.272 160 L HN 0.215 nan 8.230 nan 0.000 0.421 161 V N 5.865 125.829 119.914 0.084 0.000 2.483 161 V HA 0.489 4.610 4.120 0.000 0.000 0.297 161 V C -0.353 175.732 176.094 -0.015 0.000 1.027 161 V CA -0.656 61.669 62.300 0.042 0.000 0.855 161 V CB 1.755 33.615 31.823 0.062 0.000 0.995 161 V HN 0.466 nan 8.190 nan 0.000 0.424 162 I N 3.832 124.352 120.570 -0.082 0.000 2.331 162 I HA 0.477 4.647 4.170 0.000 0.000 0.292 162 I C 0.750 176.783 176.117 -0.141 0.000 0.998 162 I CA -0.408 60.777 61.300 -0.192 0.000 1.267 162 I CB 1.502 39.239 38.000 -0.439 0.000 1.386 162 I HN 0.703 nan 8.210 nan 0.000 0.476 163 A N 6.106 128.854 122.820 -0.121 0.000 2.666 163 A HA 0.152 4.472 4.320 0.000 0.000 0.312 163 A C 1.405 178.917 177.584 -0.120 0.000 1.471 163 A CA -0.341 51.641 52.037 -0.092 0.000 1.134 163 A CB -0.193 18.768 19.000 -0.066 0.000 1.129 163 A HN 0.783 nan 8.150 nan 0.000 0.539 164 E N 2.311 122.448 120.200 -0.106 0.000 2.118 164 E HA -0.226 4.124 4.350 0.000 0.000 0.195 164 E C 0.581 177.110 176.600 -0.117 0.000 0.992 164 E CA 1.804 58.166 56.400 -0.063 0.000 0.804 164 E CB 0.077 29.774 29.700 -0.005 0.000 0.741 164 E HN 0.851 nan 8.360 nan 0.000 0.458 165 D N -0.885 119.361 120.400 -0.257 0.000 2.319 165 D HA 0.061 4.702 4.640 0.000 0.000 0.230 165 D C 0.517 176.509 176.300 -0.513 0.000 1.094 165 D CA 0.442 54.052 54.000 -0.650 0.000 0.856 165 D CB 0.292 40.902 40.800 -0.316 0.000 0.915 165 D HN 0.122 nan 8.370 nan 0.000 0.517 166 A N -0.189 122.460 122.820 -0.284 0.000 2.631 166 A HA 0.441 4.762 4.320 0.000 0.000 0.294 166 A C -0.095 177.420 177.584 -0.114 0.000 1.156 166 A CA -0.566 51.366 52.037 -0.175 0.000 0.963 166 A CB -0.247 18.687 19.000 -0.109 0.000 1.202 166 A HN 0.303 nan 8.150 nan 0.000 0.523 167 C N -1.031 118.211 119.300 -0.097 0.000 2.707 167 C HA 0.897 5.357 4.460 0.000 0.000 0.313 167 C C 0.326 175.367 174.990 0.085 0.000 1.209 167 C CA -0.500 58.541 59.018 0.038 0.000 1.635 167 C CB 1.601 29.414 27.740 0.121 0.000 2.206 167 C HN 0.480 nan 8.230 nan 0.000 0.485 168 S N 0.356 116.112 115.700 0.092 0.000 2.556 168 S HA 0.892 5.362 4.470 0.000 0.000 0.271 168 S C -0.810 173.845 174.600 0.091 0.000 1.135 168 S CA 0.069 58.297 58.200 0.046 0.000 0.858 168 S CB 1.536 64.747 63.200 0.018 0.000 1.114 168 S HN 1.256 nan 8.310 nan 0.000 0.468 169 A N 1.637 124.503 122.820 0.077 0.000 2.443 169 A HA 0.912 5.232 4.320 0.000 0.000 0.278 169 A C 1.080 178.697 177.584 0.055 0.000 1.252 169 A CA -0.032 52.054 52.037 0.082 0.000 0.816 169 A CB 0.223 19.304 19.000 0.136 0.000 1.369 169 A HN 1.488 nan 8.150 nan 0.000 0.446 170 A N -0.296 122.555 122.820 0.052 0.000 1.972 170 A HA 0.289 4.610 4.320 0.000 0.000 0.219 170 A C 1.211 178.821 177.584 0.043 0.000 1.169 170 A CA 2.137 54.212 52.037 0.062 0.000 0.635 170 A CB -0.716 18.320 19.000 0.061 0.000 0.810 170 A HN 2.028 nan 8.150 nan 0.000 0.446 171 S N -4.206 111.517 115.700 0.039 0.000 2.588 171 S HA 0.668 5.138 4.470 0.000 0.000 0.275 171 S C 0.671 175.290 174.600 0.033 0.000 1.130 171 S CA -0.034 58.181 58.200 0.026 0.000 0.855 171 S CB 1.427 64.644 63.200 0.029 0.000 1.116 171 S HN 0.998 nan 8.310 nan 0.000 0.472 172 A N 0.995 123.816 122.820 0.003 0.000 1.908 172 A HA -0.104 4.216 4.320 0.000 0.000 0.218 172 A C 1.952 179.580 177.584 0.074 0.000 1.181 172 A CA 2.000 54.041 52.037 0.007 0.000 0.627 172 A CB -1.188 17.790 19.000 -0.037 0.000 0.818 172 A HN 0.991 nan 8.150 nan 0.000 0.445 173 E N -0.527 119.706 120.200 0.055 0.000 2.077 173 E HA -0.256 4.095 4.350 0.000 0.000 0.193 173 E C 2.202 178.851 176.600 0.081 0.000 0.989 173 E CA 1.422 57.860 56.400 0.063 0.000 0.800 173 E CB -0.134 29.593 29.700 0.045 0.000 0.746 173 E HN 0.781 nan 8.360 nan 0.000 0.452 174 Q N -0.678 119.172 119.800 0.082 0.000 2.079 174 Q HA -0.193 4.147 4.340 0.000 0.000 0.200 174 Q C 2.280 178.352 176.000 0.119 0.000 0.974 174 Q CA 1.375 57.227 55.803 0.082 0.000 0.840 174 Q CB -0.271 28.504 28.738 0.061 0.000 0.898 174 Q HN 0.467 nan 8.270 nan 0.000 0.430 175 H N 0.868 119.964 119.070 0.043 0.000 2.290 175 H HA -0.114 4.442 4.556 0.000 0.000 0.298 175 H C 1.474 176.847 175.328 0.075 0.000 1.087 175 H CA 1.570 57.659 56.048 0.069 0.000 1.291 175 H CB 0.318 30.117 29.762 0.062 0.000 1.369 175 H HN 0.219 nan 8.280 nan 0.000 0.492 176 N N 0.966 119.757 118.700 0.152 0.000 2.166 176 N HA -0.161 4.579 4.740 0.000 0.000 0.186 176 N C 1.877 177.383 175.510 -0.007 0.000 1.019 176 N CA 1.149 54.233 53.050 0.055 0.000 0.856 176 N CB -0.702 37.839 38.487 0.089 0.000 0.993 176 N HN 0.491 nan 8.380 nan 0.000 0.426 177 N N 0.534 119.264 118.700 0.050 0.000 2.120 177 N HA -0.065 4.675 4.740 0.000 0.000 0.188 177 N C 1.507 177.050 175.510 0.054 0.000 1.024 177 N CA 1.457 54.572 53.050 0.109 0.000 0.852 177 N CB -0.067 38.493 38.487 0.123 0.000 1.003 177 N HN -0.012 nan 8.380 nan 0.000 0.424 178 S N -0.100 115.600 115.700 -0.001 0.000 2.368 178 S HA 0.017 4.487 4.470 0.000 0.000 0.224 178 S C 1.805 176.419 174.600 0.024 0.000 1.029 178 S CA 0.584 58.748 58.200 -0.059 0.000 0.988 178 S CB -0.185 62.973 63.200 -0.070 0.000 0.838 178 S HN 0.316 nan 8.310 nan 0.000 0.462 179 I N 2.518 123.104 120.570 0.026 0.000 2.286 179 I HA -0.157 4.014 4.170 0.000 0.000 0.248 179 I C 1.618 177.698 176.117 -0.062 0.000 1.115 179 I CA 1.415 62.724 61.300 0.015 0.000 1.392 179 I CB -1.423 36.465 38.000 -0.187 0.000 1.065 179 I HN 0.371 nan 8.210 nan 0.000 0.418 180 N N -0.784 117.800 118.700 -0.192 0.000 2.368 180 N HA -0.081 4.659 4.740 0.000 0.000 0.176 180 N C 1.338 176.555 175.510 -0.487 0.000 1.021 180 N CA 0.581 53.392 53.050 -0.399 0.000 0.888 180 N CB 0.099 38.204 38.487 -0.636 0.000 0.995 180 N HN 0.490 nan 8.380 nan 0.000 0.437 181 H N -1.389 117.661 119.070 -0.033 0.000 3.058 181 H HA 0.274 4.830 4.556 0.000 0.000 0.258 181 H C 1.086 176.354 175.328 -0.099 0.000 1.015 181 H CA -0.169 55.846 56.048 -0.055 0.000 1.210 181 H CB 0.982 30.715 29.762 -0.048 0.000 1.481 181 H HN 0.057 nan 8.280 nan 0.000 0.492 182 I N -0.496 120.035 120.570 -0.065 0.000 3.196 182 I HA -0.070 4.100 4.170 0.000 0.000 0.248 182 I C 1.406 177.383 176.117 -0.234 0.000 1.105 182 I CA 0.714 61.890 61.300 -0.207 0.000 1.482 182 I CB -0.947 36.836 38.000 -0.361 0.000 1.400 182 I HN 0.154 nan 8.210 nan 0.000 0.464 183 Y N 1.789 122.019 120.300 -0.117 0.000 2.207 183 Y HA -0.123 4.428 4.550 0.000 0.000 0.287 183 Y C -0.384 175.436 175.900 -0.134 0.000 1.156 183 Y CA 1.678 59.701 58.100 -0.129 0.000 1.182 183 Y CB -2.371 36.025 38.460 -0.106 0.000 0.979 183 Y HN 0.236 nan 8.280 nan 0.000 0.521 184 P HA -0.131 nan 4.420 nan 0.000 0.219 184 P C 1.046 178.312 177.300 -0.057 0.000 1.146 184 P CA 1.694 64.788 63.100 -0.010 0.000 0.808 184 P CB 0.006 31.695 31.700 -0.019 0.000 0.779 185 R N -0.496 119.928 120.500 -0.125 0.000 2.240 185 R HA 0.142 4.482 4.340 0.000 0.000 0.203 185 R C 1.888 177.952 176.300 -0.393 0.000 1.011 185 R CA 0.893 56.873 56.100 -0.199 0.000 1.007 185 R CB -0.346 29.825 30.300 -0.216 0.000 0.911 185 R HN 0.356 nan 8.270 nan 0.000 0.468 186 I N -4.812 115.488 120.570 -0.451 0.000 4.240 186 I HA 0.471 4.641 4.170 0.000 0.000 0.331 186 I C 0.147 176.147 176.117 -0.195 0.000 1.381 186 I CA -0.464 60.377 61.300 -0.764 0.000 1.136 186 I CB 0.960 38.347 38.000 -1.021 0.000 1.137 186 I HN -0.139 nan 8.210 nan 0.000 0.411 187 A N 1.018 123.817 122.820 -0.036 0.000 2.599 187 A HA 0.734 5.054 4.320 0.000 0.000 0.290 187 A C -1.123 176.488 177.584 0.045 0.000 1.101 187 A CA -0.848 51.226 52.037 0.062 0.000 0.674 187 A CB 1.197 20.252 19.000 0.092 0.000 1.277 187 A HN 0.212 nan 8.150 nan 0.000 0.419 188 R N 0.177 120.706 120.500 0.049 0.000 2.265 188 R HA 0.544 4.885 4.340 0.000 0.000 0.319 188 R C -1.179 175.122 176.300 0.002 0.000 1.006 188 R CA -0.411 55.707 56.100 0.029 0.000 0.880 188 R CB 1.541 31.864 30.300 0.039 0.000 1.077 188 R HN 0.406 nan 8.270 nan 0.000 0.454 189 V N 5.074 124.980 119.914 -0.012 0.000 2.370 189 V HA 0.482 4.602 4.120 0.000 0.000 0.279 189 V C 0.153 176.230 176.094 -0.028 0.000 1.029 189 V CA -0.598 61.676 62.300 -0.044 0.000 0.870 189 V CB 1.132 32.925 31.823 -0.049 0.000 0.984 189 V HN 0.661 nan 8.190 nan 0.000 0.451 190 R N 2.103 122.584 120.500 -0.033 0.000 2.799 190 R HA 0.558 4.898 4.340 0.000 0.000 0.270 190 R C -0.304 175.983 176.300 -0.022 0.000 1.010 190 R CA -0.667 55.424 56.100 -0.016 0.000 0.916 190 R CB 2.170 32.468 30.300 -0.003 0.000 1.228 190 R HN 0.782 nan 8.270 nan 0.000 0.469 191 S N -0.831 114.861 115.700 -0.012 0.000 2.632 191 S HA 0.151 4.621 4.470 0.000 0.000 0.267 191 S C 1.360 175.950 174.600 -0.016 0.000 1.276 191 S CA -0.719 57.470 58.200 -0.018 0.000 0.998 191 S CB 1.025 64.222 63.200 -0.006 0.000 0.953 191 S HN 0.277 nan 8.310 nan 0.000 0.547 192 V N 1.556 121.454 119.914 -0.026 0.000 2.332 192 V HA -0.139 3.981 4.120 0.000 0.000 0.248 192 V C 2.752 178.847 176.094 0.001 0.000 1.055 192 V CA 2.105 64.399 62.300 -0.011 0.000 1.038 192 V CB -0.971 30.838 31.823 -0.022 0.000 0.651 192 V HN 0.852 nan 8.190 nan 0.000 0.450 193 E N -0.069 120.129 120.200 -0.003 0.000 2.110 193 E HA -0.222 4.129 4.350 0.000 0.000 0.193 193 E C 2.210 178.810 176.600 0.001 0.000 0.988 193 E CA 1.199 57.599 56.400 -0.000 0.000 0.804 193 E CB -0.193 29.506 29.700 -0.001 0.000 0.745 193 E HN 0.709 nan 8.360 nan 0.000 0.458 194 E N 0.271 120.471 120.200 0.002 0.000 2.110 194 E HA -0.118 4.232 4.350 0.000 0.000 0.193 194 E C 2.192 178.796 176.600 0.006 0.000 0.988 194 E CA 0.707 57.109 56.400 0.003 0.000 0.804 194 E CB -0.080 29.623 29.700 0.004 0.000 0.745 194 E HN 0.236 nan 8.360 nan 0.000 0.458 195 I N 0.711 121.288 120.570 0.013 0.000 2.286 195 I HA -0.252 3.918 4.170 0.000 0.000 0.245 195 I C 2.200 178.324 176.117 0.011 0.000 1.104 195 I CA 0.838 62.154 61.300 0.026 0.000 1.397 195 I CB -0.148 37.885 38.000 0.055 0.000 1.072 195 I HN 0.094 nan 8.210 nan 0.000 0.417 196 L N 0.600 121.828 121.223 0.009 0.000 2.079 196 L HA -0.240 4.101 4.340 0.000 0.000 0.210 196 L C 2.146 178.999 176.870 -0.028 0.000 1.081 196 L CA 1.234 56.067 54.840 -0.011 0.000 0.752 196 L CB -0.771 41.287 42.059 -0.003 0.000 0.896 196 L HN 0.333 nan 8.230 nan 0.000 0.433 197 N N 0.113 118.803 118.700 -0.017 0.000 2.309 197 N HA -0.098 4.642 4.740 0.000 0.000 0.182 197 N C 1.687 177.183 175.510 -0.023 0.000 1.018 197 N CA 1.301 54.340 53.050 -0.018 0.000 0.876 197 N CB -0.134 38.347 38.487 -0.010 0.000 0.972 197 N HN 0.312 nan 8.380 nan 0.000 0.434 198 A N -0.024 122.782 122.820 -0.023 0.000 2.178 198 A HA 0.197 4.517 4.320 0.000 0.000 0.211 198 A C 1.069 178.624 177.584 -0.048 0.000 1.157 198 A CA 0.137 52.160 52.037 -0.024 0.000 0.780 198 A CB 0.014 19.010 19.000 -0.007 0.000 0.828 198 A HN 0.102 nan 8.150 nan 0.000 0.476 199 L N 0.000 121.175 121.223 -0.081 0.000 2.949 199 L HA 0.000 4.340 4.340 0.000 0.000 0.249 199 L CA 0.000 54.757 54.840 -0.138 0.000 0.813 199 L CB 0.000 41.909 42.059 -0.250 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502