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 3iuc_1_A DATA FIRST_RESID 28 DATA SEQUENCE GTVVGIDLGT TYSCVGVFKN GRVEIIANDQ GNRITPSYVA FTPEGERLIG DATA SEQUENCE DAAKNQLTSN PENTVFDAKR LIGRTWNDPS VQQDIKFLPF KVVEKKTKPY DATA SEQUENCE IQVDIGGGQT KTFAPEEISA MVLTKMKETA EAYLGKKVTH AVVTVPAYFN DATA SEQUENCE DAQRQATKDA GTIAGLNVMR IINEPTAAAI AYGLDKREGE KNILVFDLGG DATA SEQUENCE GTFDVSLLTI DNGVFEVVAT NGDTHLGGED FDQRVMEHFI KLYKKKTGKD DATA SEQUENCE VRKDNRAVQK LRREVEKAKR ALSSQHQARI EIESFYEGED FSETLTRAKF DATA SEQUENCE EELNMDLFRS TMKPVQKVLE DSDLKKSDID EIVLVGGSTR IPKIQQLVKE DATA SEQUENCE FFNGKEPSRG INPDEAVAYG AAVQAGVLS 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 28 G HA2 0.000 nan 3.960 nan 0.000 0.244 28 G HA3 0.000 4.054 3.960 0.156 0.000 0.244 28 G C 0.000 174.879 174.900 -0.035 0.000 0.946 28 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 29 T N 1.873 116.432 114.554 0.007 0.000 2.727 29 T HA 0.501 4.944 4.350 0.156 0.000 0.295 29 T C 0.134 174.862 174.700 0.046 0.000 0.915 29 T CA -0.106 62.011 62.100 0.029 0.000 1.066 29 T CB 1.331 70.224 68.868 0.043 0.000 0.891 29 T HN 0.455 nan 8.240 nan 0.000 0.516 30 V N 5.278 125.216 119.914 0.041 0.000 2.488 30 V HA 0.239 4.453 4.120 0.156 0.000 0.277 30 V C 0.781 176.906 176.094 0.052 0.000 1.046 30 V CA -0.758 61.577 62.300 0.058 0.000 0.986 30 V CB 0.741 32.589 31.823 0.042 0.000 0.989 30 V HN 0.794 nan 8.190 nan 0.000 0.475 31 V N 2.701 122.647 119.914 0.053 0.000 2.785 31 V HA 0.889 5.102 4.120 0.156 0.000 0.300 31 V C 0.608 176.714 176.094 0.019 0.000 1.062 31 V CA -0.203 62.118 62.300 0.035 0.000 1.029 31 V CB 1.291 33.134 31.823 0.033 0.000 1.024 31 V HN 0.894 nan 8.190 nan 0.000 0.477 32 G N 3.846 112.649 108.800 0.005 0.000 2.368 32 G HA2 0.685 4.739 3.960 0.156 0.000 0.320 32 G HA3 0.685 4.739 3.960 0.156 0.000 0.320 32 G C -0.883 174.013 174.900 -0.006 0.000 1.158 32 G CA -0.705 44.391 45.100 -0.007 0.000 0.912 32 G HN 0.809 nan 8.290 nan 0.000 0.456 33 I N 1.889 122.456 120.570 -0.005 0.000 2.436 33 I HA 0.202 4.466 4.170 0.156 0.000 0.289 33 I C -1.074 175.040 176.117 -0.005 0.000 1.010 33 I CA -0.850 60.449 61.300 -0.001 0.000 1.098 33 I CB 2.437 40.438 38.000 0.002 0.000 1.266 33 I HN 0.356 nan 8.210 nan 0.000 0.434 34 D N 7.109 127.511 120.400 0.004 0.000 2.380 34 D HA 0.217 4.951 4.640 0.156 0.000 0.230 34 D C -0.915 175.393 176.300 0.013 0.000 1.154 34 D CA -0.327 53.675 54.000 0.003 0.000 0.859 34 D CB 1.182 41.993 40.800 0.019 0.000 1.045 34 D HN 0.268 nan 8.370 nan 0.000 0.495 35 L N 5.017 126.239 121.223 -0.003 0.000 2.353 35 L HA 0.610 5.044 4.340 0.156 0.000 0.269 35 L C 0.264 177.140 176.870 0.009 0.000 1.085 35 L CA -0.300 54.547 54.840 0.012 0.000 0.938 35 L CB 0.671 42.735 42.059 0.008 0.000 1.312 35 L HN 0.382 nan 8.230 nan 0.000 0.429 36 G N 1.776 110.600 108.800 0.040 0.000 2.522 36 G HA2 0.361 4.415 3.960 0.156 0.000 0.304 36 G HA3 0.361 4.415 3.960 0.156 0.000 0.304 36 G C 0.483 175.417 174.900 0.056 0.000 1.210 36 G CA 0.119 45.247 45.100 0.047 0.000 0.960 36 G HN 0.512 nan 8.290 nan 0.000 0.497 37 T N -0.228 114.361 114.554 0.057 0.000 2.674 37 T HA -0.148 4.296 4.350 0.156 0.000 0.265 37 T C 2.659 177.389 174.700 0.051 0.000 1.039 37 T CA 2.436 64.572 62.100 0.060 0.000 1.150 37 T CB -0.344 68.562 68.868 0.063 0.000 0.864 37 T HN 0.720 nan 8.240 nan 0.000 0.427 38 T N -1.917 112.666 114.554 0.047 0.000 3.034 38 T HA 0.248 4.691 4.350 0.156 0.000 0.248 38 T C 0.230 174.812 174.700 -0.196 0.000 1.040 38 T CA -0.189 61.886 62.100 -0.041 0.000 1.107 38 T CB -0.087 68.744 68.868 -0.062 0.000 0.932 38 T HN 0.335 nan 8.240 nan 0.000 0.474 39 Y N 0.767 121.132 120.300 0.109 0.000 2.536 39 Y HA 0.695 5.276 4.550 0.053 0.000 0.347 39 Y C -0.069 175.864 175.900 0.055 0.000 1.000 39 Y CA -1.111 57.038 58.100 0.082 0.000 1.051 39 Y CB 2.604 41.098 38.460 0.056 0.000 1.259 39 Y HN 0.028 nan 8.280 nan 0.000 0.468 40 S N 0.574 116.407 115.700 0.222 0.000 2.638 40 S HA 0.706 5.269 4.470 0.156 0.000 0.302 40 S C -1.575 173.082 174.600 0.095 0.000 1.096 40 S CA -0.690 57.583 58.200 0.121 0.000 0.953 40 S CB 2.020 65.266 63.200 0.078 0.000 1.107 40 S HN 0.723 nan 8.310 nan 0.000 0.503 41 C N 1.890 121.221 119.300 0.052 0.000 2.782 41 C HA 0.806 5.360 4.460 0.156 0.000 0.328 41 C C -0.905 174.088 174.990 0.006 0.000 1.145 41 C CA -0.286 58.746 59.018 0.024 0.000 1.358 41 C CB 0.571 28.324 27.740 0.021 0.000 1.841 41 C HN 0.755 nan 8.230 nan 0.000 0.477 42 V N 5.491 125.397 119.914 -0.014 0.000 2.604 42 V HA 0.988 5.202 4.120 0.156 0.000 0.305 42 V C 0.160 176.223 176.094 -0.052 0.000 1.043 42 V CA 0.803 63.089 62.300 -0.023 0.000 0.888 42 V CB 1.772 33.584 31.823 -0.018 0.000 0.995 42 V HN 1.293 nan 8.190 nan 0.000 0.429 43 G N 3.523 112.295 108.800 -0.046 0.000 2.642 43 G HA2 0.720 4.773 3.960 0.156 0.000 0.293 43 G HA3 0.720 4.773 3.960 0.156 0.000 0.293 43 G C -1.909 172.967 174.900 -0.040 0.000 1.341 43 G CA -0.504 44.553 45.100 -0.073 0.000 0.916 43 G HN 1.060 nan 8.290 nan 0.000 0.474 44 V N -0.069 119.823 119.914 -0.037 0.000 3.049 44 V HA 0.735 4.948 4.120 0.156 0.000 0.309 44 V C -1.760 174.369 176.094 0.059 0.000 1.148 44 V CA -0.968 61.353 62.300 0.035 0.000 0.990 44 V CB 2.279 34.146 31.823 0.074 0.000 1.039 44 V HN 0.717 nan 8.190 nan 0.000 0.430 45 F N 4.973 124.889 119.950 -0.058 0.000 2.332 45 F HA 0.779 5.398 4.527 0.153 0.000 0.368 45 F C 0.198 175.984 175.800 -0.022 0.000 1.110 45 F CA 0.004 57.966 58.000 -0.063 0.000 1.087 45 F CB 0.759 39.715 39.000 -0.074 0.000 1.235 45 F HN 0.579 nan 8.300 nan 0.000 0.470 46 K N 2.362 122.657 120.400 -0.174 0.000 2.535 46 K HA 0.558 4.971 4.320 0.156 0.000 0.250 46 K C 0.007 176.501 176.600 -0.178 0.000 0.948 46 K CA -0.392 55.845 56.287 -0.084 0.000 0.796 46 K CB 0.362 32.859 32.500 -0.004 0.000 1.216 46 K HN 1.442 nan 8.250 nan 0.000 0.432 47 N N 0.218 118.850 118.700 -0.115 0.000 2.671 47 N HA 0.212 5.045 4.740 0.156 0.000 0.261 47 N C 1.913 177.306 175.510 -0.196 0.000 1.053 47 N CA 1.919 54.903 53.050 -0.109 0.000 0.732 47 N CB -1.851 36.588 38.487 -0.080 0.000 0.887 47 N HN 2.593 nan 8.380 nan 0.000 0.546 48 G N -1.762 106.886 108.800 -0.253 0.000 2.184 48 G HA2 -0.115 3.938 3.960 0.156 0.000 0.264 48 G HA3 -0.115 3.938 3.960 0.156 0.000 0.264 48 G C 0.104 174.654 174.900 -0.583 0.000 0.975 48 G CA 1.584 46.530 45.100 -0.257 0.000 0.642 48 G HN 2.266 nan 8.290 nan 0.000 0.536 49 R N -2.001 117.895 120.500 -1.007 0.000 2.752 49 R HA 0.728 5.162 4.340 0.156 0.000 0.271 49 R C -1.109 174.648 176.300 -0.905 0.000 1.026 49 R CA -0.965 54.644 56.100 -0.818 0.000 0.901 49 R CB 1.195 31.303 30.300 -0.320 0.000 1.243 49 R HN 0.257 nan 8.270 nan 0.000 0.463 50 V N 1.768 121.396 119.914 -0.476 0.000 2.461 50 V HA 0.257 4.471 4.120 0.156 0.000 0.275 50 V C -0.324 175.607 176.094 -0.272 0.000 1.047 50 V CA -0.265 61.804 62.300 -0.385 0.000 0.955 50 V CB 1.261 32.584 31.823 -0.833 0.000 0.988 50 V HN 0.602 nan 8.190 nan 0.000 0.471 51 E N 4.757 124.835 120.200 -0.203 0.000 2.129 51 E HA 0.398 4.842 4.350 0.156 0.000 0.268 51 E C -0.751 175.736 176.600 -0.188 0.000 0.900 51 E CA -0.656 55.647 56.400 -0.162 0.000 0.755 51 E CB 1.973 31.604 29.700 -0.114 0.000 1.117 51 E HN 0.374 nan 8.360 nan 0.000 0.410 52 I N 4.520 124.997 120.570 -0.154 0.000 2.396 52 I HA 0.210 4.474 4.170 0.156 0.000 0.289 52 I C 0.704 176.691 176.117 -0.217 0.000 1.056 52 I CA -0.376 60.842 61.300 -0.136 0.000 1.365 52 I CB 0.013 37.977 38.000 -0.059 0.000 1.407 52 I HN 0.363 nan 8.210 nan 0.000 0.509 53 I N 5.731 126.149 120.570 -0.254 0.000 2.352 53 I HA 0.276 4.540 4.170 0.156 0.000 0.290 53 I C 0.889 176.887 176.117 -0.200 0.000 1.036 53 I CA -0.411 60.671 61.300 -0.363 0.000 1.336 53 I CB 1.133 38.903 38.000 -0.384 0.000 1.407 53 I HN 0.620 nan 8.210 nan 0.000 0.497 54 A N 5.934 128.646 122.820 -0.180 0.000 2.462 54 A HA 0.223 4.636 4.320 0.156 0.000 0.243 54 A C 0.245 177.795 177.584 -0.056 0.000 1.076 54 A CA -0.493 51.489 52.037 -0.091 0.000 0.773 54 A CB -0.041 18.920 19.000 -0.065 0.000 1.010 54 A HN 0.853 nan 8.150 nan 0.000 0.493 55 N N 0.899 119.580 118.700 -0.032 0.000 2.347 55 N HA 0.132 4.966 4.740 0.156 0.000 0.253 55 N C 0.187 175.695 175.510 -0.002 0.000 1.274 55 N CA 0.011 53.054 53.050 -0.011 0.000 0.941 55 N CB 0.195 38.681 38.487 -0.003 0.000 1.200 55 N HN 0.619 nan 8.380 nan 0.000 0.514 56 D N -1.986 118.417 120.400 0.005 0.000 2.378 56 D HA -0.140 4.593 4.640 0.156 0.000 0.227 56 D C 0.538 176.839 176.300 0.002 0.000 1.012 56 D CA 1.016 55.020 54.000 0.008 0.000 0.905 56 D CB -0.188 40.618 40.800 0.009 0.000 0.895 56 D HN 0.603 nan 8.370 nan 0.000 0.532 57 Q N -0.712 119.087 119.800 -0.002 0.000 2.247 57 Q HA 0.259 4.692 4.340 0.156 0.000 0.211 57 Q C 0.858 176.853 176.000 -0.007 0.000 0.861 57 Q CA 0.371 56.171 55.803 -0.004 0.000 0.949 57 Q CB 1.056 29.790 28.738 -0.006 0.000 1.115 57 Q HN 0.509 nan 8.270 nan 0.000 0.507 58 G N 1.682 110.477 108.800 -0.008 0.000 2.159 58 G HA2 -0.168 3.886 3.960 0.156 0.000 0.227 58 G HA3 -0.168 3.886 3.960 0.156 0.000 0.227 58 G C -0.128 174.759 174.900 -0.022 0.000 0.986 58 G CA -0.337 44.755 45.100 -0.013 0.000 0.651 58 G HN 0.218 nan 8.290 nan 0.000 0.523 59 N N -0.409 118.277 118.700 -0.023 0.000 2.361 59 N HA 0.483 5.317 4.740 0.156 0.000 0.302 59 N C 1.120 176.605 175.510 -0.041 0.000 1.074 59 N CA -0.678 52.352 53.050 -0.033 0.000 0.850 59 N CB 1.331 39.802 38.487 -0.026 0.000 1.228 59 N HN 0.203 nan 8.380 nan 0.000 0.491 60 R N 0.325 120.791 120.500 -0.057 0.000 2.193 60 R HA 0.181 4.615 4.340 0.156 0.000 0.213 60 R C 0.745 177.012 176.300 -0.055 0.000 1.055 60 R CA 0.781 56.844 56.100 -0.063 0.000 0.995 60 R CB -0.112 30.149 30.300 -0.066 0.000 0.893 60 R HN 0.619 nan 8.270 nan 0.000 0.459 61 I N -2.905 117.625 120.570 -0.066 0.000 2.740 61 I HA 0.492 4.755 4.170 0.156 0.000 0.303 61 I C -0.865 175.280 176.117 0.047 0.000 1.044 61 I CA -0.786 60.492 61.300 -0.037 0.000 1.064 61 I CB 2.594 40.502 38.000 -0.153 0.000 1.249 61 I HN -0.299 nan 8.210 nan 0.000 0.433 62 T N 4.663 119.307 114.554 0.151 0.000 2.848 62 T HA 0.475 4.918 4.350 0.156 0.000 0.285 62 T C -2.681 172.185 174.700 0.276 0.000 0.995 62 T CA -1.145 61.060 62.100 0.175 0.000 0.970 62 T CB 1.906 70.826 68.868 0.086 0.000 0.976 62 T HN 0.464 nan 8.240 nan 0.000 0.441 63 P HA 0.145 nan 4.420 nan 0.000 0.265 63 P C -0.380 177.013 177.300 0.156 0.000 1.193 63 P CA -0.122 63.007 63.100 0.048 0.000 0.765 63 P CB 0.352 31.977 31.700 -0.125 0.000 0.823 64 S N 2.198 118.019 115.700 0.202 0.000 3.548 64 S HA 0.270 4.834 4.470 0.156 0.000 0.195 64 S C -0.599 174.070 174.600 0.116 0.000 1.432 64 S CA -0.049 58.228 58.200 0.128 0.000 1.087 64 S CB -1.032 62.203 63.200 0.060 0.000 1.337 64 S HN 0.312 nan 8.310 nan 0.000 0.505 65 Y N 0.085 120.365 120.300 -0.033 0.000 2.446 65 Y HA 0.618 5.246 4.550 0.129 0.000 0.345 65 Y C -0.088 175.766 175.900 -0.077 0.000 0.984 65 Y CA -1.095 56.995 58.100 -0.016 0.000 1.058 65 Y CB 1.575 40.019 38.460 -0.026 0.000 1.220 65 Y HN 0.015 nan 8.280 nan 0.000 0.455 66 V N 2.373 122.290 119.914 0.005 0.000 2.638 66 V HA 0.859 5.072 4.120 0.156 0.000 0.306 66 V C -0.667 175.306 176.094 -0.202 0.000 1.052 66 V CA -0.975 61.224 62.300 -0.169 0.000 0.885 66 V CB 1.574 33.220 31.823 -0.295 0.000 0.999 66 V HN 0.861 nan 8.190 nan 0.000 0.424 67 A N 4.051 126.700 122.820 -0.285 0.000 2.350 67 A HA 0.946 5.359 4.320 0.156 0.000 0.324 67 A C -1.280 176.023 177.584 -0.469 0.000 1.118 67 A CA -0.397 51.520 52.037 -0.201 0.000 0.783 67 A CB 0.998 19.976 19.000 -0.037 0.000 1.236 67 A HN 0.631 nan 8.150 nan 0.000 0.457 68 F N 1.585 121.543 119.950 0.013 0.000 2.375 68 F HA 0.415 5.035 4.527 0.155 0.000 0.361 68 F C 1.236 177.060 175.800 0.040 0.000 1.117 68 F CA -0.237 57.779 58.000 0.027 0.000 1.037 68 F CB 1.913 40.942 39.000 0.048 0.000 1.192 68 F HN 0.612 nan 8.300 nan 0.000 0.452 69 T N 0.653 115.286 114.554 0.132 0.000 2.904 69 T HA 0.263 4.707 4.350 0.156 0.000 0.290 69 T C -1.853 172.917 174.700 0.117 0.000 1.018 69 T CA -1.802 60.359 62.100 0.102 0.000 1.075 69 T CB 1.504 70.406 68.868 0.055 0.000 0.986 69 T HN 0.235 nan 8.240 nan 0.000 0.523 70 P HA -0.119 nan 4.420 nan 0.000 0.216 70 P C 1.094 178.435 177.300 0.069 0.000 1.157 70 P CA 1.059 64.206 63.100 0.077 0.000 0.880 70 P CB 0.036 31.772 31.700 0.060 0.000 0.791 71 E N -0.930 119.305 120.200 0.059 0.000 2.461 71 E HA 0.130 4.573 4.350 0.156 0.000 0.196 71 E C 1.047 177.681 176.600 0.057 0.000 1.129 71 E CA 0.596 57.025 56.400 0.049 0.000 0.902 71 E CB -1.425 28.297 29.700 0.037 0.000 0.963 71 E HN 0.219 nan 8.360 nan 0.000 0.503 72 G N 0.477 109.325 108.800 0.079 0.000 2.143 72 G HA2 -0.339 3.714 3.960 0.156 0.000 0.248 72 G HA3 -0.339 3.714 3.960 0.156 0.000 0.248 72 G C 0.013 174.965 174.900 0.088 0.000 0.991 72 G CA 0.324 45.480 45.100 0.094 0.000 0.689 72 G HN 0.414 nan 8.290 nan 0.000 0.522 73 E N -0.087 120.153 120.200 0.067 0.000 2.175 73 E HA 0.514 4.958 4.350 0.156 0.000 0.278 73 E C 0.198 176.793 176.600 -0.009 0.000 0.969 73 E CA -0.931 55.486 56.400 0.028 0.000 0.796 73 E CB 0.676 30.383 29.700 0.012 0.000 1.104 73 E HN 0.290 nan 8.360 nan 0.000 0.395 74 R N 5.002 125.466 120.500 -0.060 0.000 2.215 74 R HA 0.258 4.692 4.340 0.156 0.000 0.336 74 R C -1.129 175.048 176.300 -0.205 0.000 0.996 74 R CA -0.669 55.302 56.100 -0.216 0.000 0.847 74 R CB 0.390 30.577 30.300 -0.187 0.000 1.127 74 R HN 0.317 nan 8.270 nan 0.000 0.465 75 L N 6.464 127.540 121.223 -0.244 0.000 2.317 75 L HA 0.539 4.973 4.340 0.156 0.000 0.281 75 L C -0.058 176.710 176.870 -0.170 0.000 1.024 75 L CA -0.698 54.049 54.840 -0.156 0.000 0.810 75 L CB 1.525 43.521 42.059 -0.106 0.000 1.240 75 L HN 0.602 nan 8.230 nan 0.000 0.427 76 I N 1.213 121.718 120.570 -0.108 0.000 2.569 76 I HA 0.765 5.029 4.170 0.156 0.000 0.296 76 I C 0.794 176.892 176.117 -0.032 0.000 1.028 76 I CA -0.498 60.755 61.300 -0.078 0.000 1.082 76 I CB 1.819 39.773 38.000 -0.077 0.000 1.264 76 I HN 0.721 nan 8.210 nan 0.000 0.429 77 G N 4.061 112.864 108.800 0.005 0.000 2.498 77 G HA2 -0.243 3.810 3.960 0.156 0.000 0.245 77 G HA3 -0.243 3.810 3.960 0.156 0.000 0.245 77 G C 0.435 175.316 174.900 -0.033 0.000 1.204 77 G CA 0.302 45.410 45.100 0.013 0.000 0.933 77 G HN 0.644 nan 8.290 nan 0.000 0.574 78 D N 0.552 120.931 120.400 -0.034 0.000 2.157 78 D HA -0.196 4.537 4.640 0.156 0.000 0.191 78 D C 2.795 179.051 176.300 -0.072 0.000 1.004 78 D CA 2.531 56.494 54.000 -0.062 0.000 0.854 78 D CB -0.474 40.309 40.800 -0.029 0.000 0.936 78 D HN 0.824 nan 8.370 nan 0.000 0.446 79 A N 1.321 124.112 122.820 -0.048 0.000 1.902 79 A HA -0.074 4.340 4.320 0.156 0.000 0.217 79 A C 2.398 179.953 177.584 -0.047 0.000 1.181 79 A CA 2.248 54.258 52.037 -0.044 0.000 0.623 79 A CB -0.627 18.350 19.000 -0.037 0.000 0.818 79 A HN 0.275 nan 8.150 nan 0.000 0.443 80 A N -0.423 122.371 122.820 -0.045 0.000 1.902 80 A HA -0.182 4.232 4.320 0.156 0.000 0.217 80 A C 2.164 179.734 177.584 -0.024 0.000 1.181 80 A CA 1.999 54.029 52.037 -0.012 0.000 0.623 80 A CB -0.431 18.590 19.000 0.035 0.000 0.818 80 A HN 0.530 nan 8.150 nan 0.000 0.443 81 K N -0.485 119.815 120.400 -0.166 0.000 2.103 81 K HA -0.097 4.317 4.320 0.156 0.000 0.204 81 K C 1.082 177.562 176.600 -0.201 0.000 1.052 81 K CA 1.186 57.251 56.287 -0.370 0.000 0.945 81 K CB -0.141 31.960 32.500 -0.665 0.000 0.722 81 K HN 0.404 nan 8.250 nan 0.000 0.443 82 N N 0.853 119.477 118.700 -0.126 0.000 2.571 82 N HA -0.124 4.710 4.740 0.156 0.000 0.189 82 N C 0.957 176.444 175.510 -0.038 0.000 1.154 82 N CA 0.669 53.674 53.050 -0.075 0.000 0.907 82 N CB 0.403 38.858 38.487 -0.054 0.000 0.977 82 N HN 0.302 nan 8.380 nan 0.000 0.449 83 Q N 0.462 120.248 119.800 -0.023 0.000 2.155 83 Q HA 0.166 4.600 4.340 0.156 0.000 0.220 83 Q C 1.275 177.301 176.000 0.043 0.000 0.819 83 Q CA -0.202 55.607 55.803 0.010 0.000 1.032 83 Q CB 0.475 29.218 28.738 0.008 0.000 1.151 83 Q HN 0.346 nan 8.270 nan 0.000 0.487 84 L N -0.211 121.034 121.223 0.037 0.000 2.131 84 L HA -0.022 4.412 4.340 0.156 0.000 0.206 84 L C 2.151 179.076 176.870 0.090 0.000 1.087 84 L CA 1.658 56.552 54.840 0.091 0.000 0.767 84 L CB -0.118 41.978 42.059 0.061 0.000 0.917 84 L HN 0.122 nan 8.230 nan 0.000 0.441 85 T N -1.550 113.034 114.554 0.051 0.000 2.812 85 T HA -0.145 4.298 4.350 0.156 0.000 0.264 85 T C 2.011 176.746 174.700 0.058 0.000 1.042 85 T CA 1.473 63.603 62.100 0.050 0.000 1.140 85 T CB -0.246 68.637 68.868 0.025 0.000 0.870 85 T HN 0.617 nan 8.240 nan 0.000 0.445 86 S N 0.205 115.935 115.700 0.051 0.000 2.561 86 S HA 0.089 4.653 4.470 0.156 0.000 0.225 86 S C 1.115 175.756 174.600 0.068 0.000 0.977 86 S CA 0.411 58.641 58.200 0.050 0.000 0.926 86 S CB -0.178 63.045 63.200 0.038 0.000 0.769 86 S HN 0.455 nan 8.310 nan 0.000 0.533 87 N N 1.055 119.809 118.700 0.091 0.000 2.646 87 N HA 0.322 5.156 4.740 0.156 0.000 0.296 87 N C -2.374 173.230 175.510 0.157 0.000 1.886 87 N CA -1.771 51.348 53.050 0.115 0.000 0.855 87 N CB 1.066 39.620 38.487 0.112 0.000 1.336 87 N HN 0.102 nan 8.380 nan 0.000 0.496 88 P HA -0.132 nan 4.420 nan 0.000 0.216 88 P C 0.666 178.114 177.300 0.247 0.000 1.153 88 P CA 1.408 64.629 63.100 0.202 0.000 0.858 88 P CB 0.511 32.306 31.700 0.158 0.000 0.789 89 E N -0.890 119.430 120.200 0.199 0.000 2.285 89 E HA -0.022 4.421 4.350 0.156 0.000 0.194 89 E C 0.985 177.732 176.600 0.244 0.000 0.997 89 E CA 0.519 57.045 56.400 0.211 0.000 0.845 89 E CB -0.249 29.539 29.700 0.146 0.000 0.782 89 E HN 0.353 nan 8.360 nan 0.000 0.491 90 N N 0.430 119.266 118.700 0.227 0.000 2.235 90 N HA 0.052 4.885 4.740 0.156 0.000 0.231 90 N C -0.710 174.965 175.510 0.275 0.000 1.177 90 N CA 0.169 53.367 53.050 0.246 0.000 0.874 90 N CB 1.484 40.113 38.487 0.237 0.000 1.097 90 N HN -0.112 nan 8.380 nan 0.000 0.518 91 T N 1.364 116.071 114.554 0.256 0.000 2.743 91 T HA 0.365 4.808 4.350 0.156 0.000 0.292 91 T C 0.252 175.085 174.700 0.221 0.000 0.972 91 T CA -0.258 61.994 62.100 0.253 0.000 0.967 91 T CB 2.003 71.059 68.868 0.312 0.000 0.926 91 T HN -0.245 nan 8.240 nan 0.000 0.459 92 V N 5.810 125.716 119.914 -0.013 0.000 2.483 92 V HA 0.792 5.005 4.120 0.156 0.000 0.295 92 V C -0.379 175.574 176.094 -0.235 0.000 1.035 92 V CA -0.743 61.259 62.300 -0.498 0.000 0.896 92 V CB 0.791 32.227 31.823 -0.645 0.000 0.986 92 V HN 0.875 nan 8.190 nan 0.000 0.447 93 F N 0.315 120.046 119.950 -0.365 0.000 2.715 93 F HA 0.731 5.343 4.527 0.142 0.000 0.318 93 F C -0.017 175.716 175.800 -0.111 0.000 1.141 93 F CA -1.270 56.443 58.000 -0.478 0.000 0.950 93 F CB 1.106 39.456 39.000 -1.084 0.000 1.374 93 F HN 0.410 nan 8.300 nan 0.000 0.477 94 D N -0.105 120.329 120.400 0.057 0.000 2.945 94 D HA -0.191 4.543 4.640 0.156 0.000 0.225 94 D C 1.264 177.591 176.300 0.046 0.000 1.158 94 D CA 1.029 55.081 54.000 0.087 0.000 0.805 94 D CB -1.143 39.733 40.800 0.126 0.000 1.098 94 D HN 0.940 nan 8.370 nan 0.000 0.426 95 A N 0.106 122.927 122.820 0.003 0.000 1.978 95 A HA -0.235 4.178 4.320 0.156 0.000 0.220 95 A C 2.050 179.659 177.584 0.041 0.000 1.170 95 A CA 2.031 54.071 52.037 0.004 0.000 0.636 95 A CB -0.262 18.715 19.000 -0.038 0.000 0.810 95 A HN 0.345 nan 8.150 nan 0.000 0.448 96 K N -0.344 120.098 120.400 0.070 0.000 2.211 96 K HA -0.130 4.284 4.320 0.156 0.000 0.204 96 K C 2.118 178.816 176.600 0.164 0.000 1.047 96 K CA 1.158 57.530 56.287 0.142 0.000 0.935 96 K CB -0.142 32.447 32.500 0.147 0.000 0.728 96 K HN 0.467 nan 8.250 nan 0.000 0.452 97 R N -0.028 120.537 120.500 0.108 0.000 2.148 97 R HA -0.053 4.380 4.340 0.156 0.000 0.227 97 R C 1.912 178.241 176.300 0.047 0.000 1.103 97 R CA 0.979 57.133 56.100 0.089 0.000 0.983 97 R CB -0.015 30.326 30.300 0.069 0.000 0.874 97 R HN 0.248 nan 8.270 nan 0.000 0.451 98 L N 0.077 121.315 121.223 0.026 0.000 2.556 98 L HA 0.220 4.653 4.340 0.156 0.000 0.226 98 L C 1.130 177.970 176.870 -0.050 0.000 1.089 98 L CA -0.289 54.544 54.840 -0.012 0.000 0.864 98 L CB 0.276 42.338 42.059 0.004 0.000 1.067 98 L HN 0.104 nan 8.230 nan 0.000 0.477 99 I N 1.661 122.202 120.570 -0.048 0.000 2.662 99 I HA 0.052 4.315 4.170 0.156 0.000 0.285 99 I C 1.224 177.239 176.117 -0.171 0.000 1.161 99 I CA 0.953 62.205 61.300 -0.080 0.000 1.415 99 I CB 0.429 38.420 38.000 -0.016 0.000 1.385 99 I HN 0.422 nan 8.210 nan 0.000 0.552 100 G N 6.040 114.759 108.800 -0.135 0.000 2.143 100 G HA2 -0.268 3.785 3.960 0.156 0.000 0.248 100 G HA3 -0.268 3.785 3.960 0.156 0.000 0.248 100 G C 0.232 175.056 174.900 -0.128 0.000 0.991 100 G CA -0.113 44.902 45.100 -0.143 0.000 0.689 100 G HN 0.655 nan 8.290 nan 0.000 0.522 101 R N 0.147 120.588 120.500 -0.098 0.000 2.720 101 R HA 0.663 5.096 4.340 0.156 0.000 0.272 101 R C 0.779 177.076 176.300 -0.005 0.000 0.991 101 R CA -0.034 56.028 56.100 -0.064 0.000 1.010 101 R CB 1.050 31.309 30.300 -0.069 0.000 1.141 101 R HN 0.332 nan 8.270 nan 0.000 0.494 102 T N -2.567 112.000 114.554 0.021 0.000 2.874 102 T HA 0.037 4.480 4.350 0.156 0.000 0.281 102 T C 1.020 175.799 174.700 0.131 0.000 0.994 102 T CA -0.832 61.322 62.100 0.090 0.000 1.015 102 T CB 1.021 69.937 68.868 0.081 0.000 1.028 102 T HN 0.735 nan 8.240 nan 0.000 0.523 103 W N 2.091 123.394 121.300 0.005 0.000 2.338 103 W HA -0.205 4.550 4.660 0.158 0.000 0.304 103 W C 1.433 177.949 176.519 -0.005 0.000 1.212 103 W CA 1.792 59.139 57.345 0.005 0.000 1.264 103 W CB -0.448 29.020 29.460 0.013 0.000 1.142 103 W HN 0.836 nan 8.180 nan 0.000 0.512 104 N N 0.387 119.178 118.700 0.153 0.000 2.512 104 N HA -0.136 4.697 4.740 0.156 0.000 0.183 104 N C 0.241 175.731 175.510 -0.033 0.000 1.073 104 N CA 0.282 53.364 53.050 0.054 0.000 0.911 104 N CB -0.385 38.158 38.487 0.093 0.000 0.964 104 N HN -0.101 nan 8.380 nan 0.000 0.447 105 D N 1.172 121.543 120.400 -0.047 0.000 2.520 105 D HA -0.038 4.695 4.640 0.156 0.000 0.243 105 D C -1.465 174.778 176.300 -0.095 0.000 1.160 105 D CA -1.460 52.504 54.000 -0.059 0.000 0.877 105 D CB 0.986 41.752 40.800 -0.058 0.000 1.150 105 D HN 0.095 nan 8.370 nan 0.000 0.494 106 P HA -0.182 nan 4.420 nan 0.000 0.217 106 P C 1.459 178.714 177.300 -0.074 0.000 1.151 106 P CA 1.004 64.061 63.100 -0.073 0.000 0.849 106 P CB 0.144 31.819 31.700 -0.042 0.000 0.787 107 S N -0.962 114.710 115.700 -0.046 0.000 2.370 107 S HA -0.131 4.432 4.470 0.156 0.000 0.226 107 S C 1.902 176.476 174.600 -0.044 0.000 1.033 107 S CA 1.487 59.683 58.200 -0.007 0.000 1.011 107 S CB -1.074 62.134 63.200 0.013 0.000 0.852 107 S HN -0.103 nan 8.310 nan 0.000 0.457 108 V N 1.968 121.810 119.914 -0.120 0.000 2.358 108 V HA -0.112 4.102 4.120 0.156 0.000 0.246 108 V C 2.849 178.747 176.094 -0.326 0.000 1.047 108 V CA 1.676 63.849 62.300 -0.212 0.000 1.035 108 V CB -0.743 30.922 31.823 -0.264 0.000 0.658 108 V HN 0.453 nan 8.190 nan 0.000 0.452 109 Q N -0.397 119.201 119.800 -0.338 0.000 2.135 109 Q HA -0.202 4.232 4.340 0.156 0.000 0.204 109 Q C 2.284 178.105 176.000 -0.298 0.000 0.981 109 Q CA 1.528 57.110 55.803 -0.369 0.000 0.856 109 Q CB -0.361 28.214 28.738 -0.272 0.000 0.902 109 Q HN 0.620 nan 8.270 nan 0.000 0.425 110 Q N 0.224 119.902 119.800 -0.205 0.000 2.033 110 Q HA -0.102 4.331 4.340 0.156 0.000 0.196 110 Q C 1.647 177.483 176.000 -0.273 0.000 0.970 110 Q CA 0.925 56.613 55.803 -0.191 0.000 0.828 110 Q CB 0.029 28.760 28.738 -0.012 0.000 0.895 110 Q HN 0.385 nan 8.270 nan 0.000 0.440 111 D N 0.764 121.115 120.400 -0.083 0.000 2.104 111 D HA -0.164 4.569 4.640 0.156 0.000 0.194 111 D C 1.951 178.126 176.300 -0.209 0.000 0.994 111 D CA 0.700 54.715 54.000 0.026 0.000 0.830 111 D CB -0.186 40.660 40.800 0.077 0.000 0.959 111 D HN 0.115 nan 8.370 nan 0.000 0.452 112 I N 1.330 121.721 120.570 -0.298 0.000 2.182 112 I HA -0.309 3.955 4.170 0.156 0.000 0.248 112 I C 2.053 177.924 176.117 -0.409 0.000 1.073 112 I CA 1.447 62.542 61.300 -0.341 0.000 1.335 112 I CB -0.479 37.295 38.000 -0.377 0.000 1.031 112 I HN 0.002 nan 8.210 nan 0.000 0.420 113 K N -1.049 118.975 120.400 -0.627 0.000 2.362 113 K HA -0.087 4.327 4.320 0.156 0.000 0.200 113 K C 1.253 177.442 176.600 -0.685 0.000 1.046 113 K CA 1.010 56.865 56.287 -0.719 0.000 0.952 113 K CB -0.128 31.791 32.500 -0.969 0.000 0.753 113 K HN 0.275 nan 8.250 nan 0.000 0.466 114 F N -0.045 119.829 119.950 -0.127 0.000 2.682 114 F HA 0.252 4.872 4.527 0.154 0.000 0.308 114 F C 0.280 175.995 175.800 -0.142 0.000 1.093 114 F CA -0.586 57.357 58.000 -0.095 0.000 1.244 114 F CB 0.024 38.992 39.000 -0.053 0.000 1.052 114 F HN -0.224 nan 8.300 nan 0.000 0.573 115 L N 3.556 124.651 121.223 -0.213 0.000 2.305 115 L HA 0.278 4.711 4.340 0.156 0.000 0.281 115 L C -1.090 175.481 176.870 -0.498 0.000 1.085 115 L CA -1.500 53.002 54.840 -0.563 0.000 0.813 115 L CB 0.910 42.294 42.059 -1.125 0.000 1.157 115 L HN -0.183 nan 8.230 nan 0.000 0.436 116 P HA -0.022 nan 4.420 nan 0.000 0.245 116 P C -0.242 177.045 177.300 -0.021 0.000 1.206 116 P CA 0.438 63.498 63.100 -0.066 0.000 0.781 116 P CB -0.020 31.778 31.700 0.163 0.000 0.994 117 F N -0.688 119.254 119.950 -0.014 0.000 2.440 117 F HA 0.609 5.224 4.527 0.147 0.000 0.328 117 F C 0.337 176.135 175.800 -0.003 0.000 1.070 117 F CA -2.121 55.880 58.000 0.001 0.000 1.011 117 F CB 0.579 39.573 39.000 -0.011 0.000 1.226 117 F HN -0.454 nan 8.300 nan 0.000 0.491 118 K N 1.581 122.133 120.400 0.253 0.000 2.368 118 K HA 0.493 4.907 4.320 0.156 0.000 0.282 118 K C -1.151 175.592 176.600 0.240 0.000 1.035 118 K CA -0.456 55.927 56.287 0.160 0.000 0.973 118 K CB 1.277 33.850 32.500 0.122 0.000 0.957 118 K HN 0.528 nan 8.250 nan 0.000 0.474 119 V N 4.172 124.193 119.914 0.178 0.000 2.444 119 V HA 0.308 4.521 4.120 0.156 0.000 0.294 119 V C -0.283 176.010 176.094 0.332 0.000 1.022 119 V CA -0.955 61.499 62.300 0.257 0.000 0.850 119 V CB 1.341 33.280 31.823 0.193 0.000 0.992 119 V HN 0.571 nan 8.190 nan 0.000 0.426 120 V N 1.205 121.296 119.914 0.295 0.000 2.815 120 V HA 0.672 4.886 4.120 0.156 0.000 0.314 120 V C -0.251 175.815 176.094 -0.046 0.000 1.064 120 V CA -0.877 61.494 62.300 0.119 0.000 0.952 120 V CB 1.932 33.763 31.823 0.013 0.000 1.020 120 V HN 0.891 nan 8.190 nan 0.000 0.439 121 E N 2.470 122.223 120.200 -0.746 0.000 2.289 121 E HA 0.429 4.873 4.350 0.156 0.000 0.278 121 E C -0.675 175.675 176.600 -0.417 0.000 1.032 121 E CA -0.509 55.318 56.400 -0.955 0.000 0.854 121 E CB 0.928 29.513 29.700 -1.857 0.000 1.046 121 E HN 0.770 nan 8.360 nan 0.000 0.409 122 K N 3.847 124.124 120.400 -0.204 0.000 2.535 122 K HA 0.131 4.544 4.320 0.156 0.000 0.251 122 K C -1.024 175.499 176.600 -0.128 0.000 0.942 122 K CA -0.584 55.543 56.287 -0.267 0.000 0.798 122 K CB 0.900 33.060 32.500 -0.566 0.000 1.267 122 K HN 0.536 nan 8.250 nan 0.000 0.434 123 K N 2.663 122.984 120.400 -0.131 0.000 3.078 123 K HA -0.206 4.207 4.320 0.156 0.000 0.261 123 K C -0.415 176.199 176.600 0.024 0.000 0.947 123 K CA 1.224 57.485 56.287 -0.042 0.000 0.702 123 K CB -2.126 30.367 32.500 -0.012 0.000 1.318 123 K HN 1.059 nan 8.250 nan 0.000 0.473 124 T N -2.821 111.723 114.554 -0.017 0.000 3.760 124 T HA -0.302 4.142 4.350 0.156 0.000 0.366 124 T C -0.180 174.624 174.700 0.174 0.000 0.761 124 T CA 1.806 63.931 62.100 0.042 0.000 1.887 124 T CB -1.140 67.758 68.868 0.050 0.000 1.811 124 T HN 0.556 nan 8.240 nan 0.000 0.749 125 K N 0.900 121.439 120.400 0.231 0.000 2.469 125 K HA 0.588 5.001 4.320 0.156 0.000 0.254 125 K C -2.906 173.950 176.600 0.427 0.000 0.939 125 K CA -2.692 53.771 56.287 0.292 0.000 0.812 125 K CB 2.357 35.002 32.500 0.241 0.000 1.301 125 K HN -0.022 nan 8.250 nan 0.000 0.433 126 P HA 0.064 nan 4.420 nan 0.000 0.271 126 P C -1.378 176.019 177.300 0.162 0.000 1.220 126 P CA 0.196 63.547 63.100 0.419 0.000 0.768 126 P CB 0.314 32.145 31.700 0.218 0.000 0.848 127 Y N 1.539 121.954 120.300 0.192 0.000 2.499 127 Y HA 0.504 5.151 4.550 0.160 0.000 0.347 127 Y C 0.582 176.571 175.900 0.149 0.000 0.987 127 Y CA -0.999 57.173 58.100 0.121 0.000 1.044 127 Y CB 2.040 40.524 38.460 0.040 0.000 1.245 127 Y HN 0.165 nan 8.280 nan 0.000 0.461 128 I N 2.479 123.201 120.570 0.254 0.000 2.377 128 I HA 0.311 4.575 4.170 0.156 0.000 0.293 128 I C -0.657 175.576 176.117 0.193 0.000 0.987 128 I CA -0.580 60.860 61.300 0.233 0.000 1.185 128 I CB 1.684 39.767 38.000 0.139 0.000 1.341 128 I HN 0.469 nan 8.210 nan 0.000 0.455 129 Q N 6.593 126.487 119.800 0.156 0.000 2.331 129 Q HA 0.685 5.118 4.340 0.156 0.000 0.267 129 Q C -1.515 174.510 176.000 0.042 0.000 1.006 129 Q CA -0.695 55.144 55.803 0.061 0.000 0.818 129 Q CB 2.344 31.107 28.738 0.042 0.000 1.276 129 Q HN 0.607 nan 8.270 nan 0.000 0.450 130 V N -0.121 119.763 119.914 -0.050 0.000 3.040 130 V HA 0.560 4.774 4.120 0.156 0.000 0.312 130 V C -0.718 175.316 176.094 -0.100 0.000 1.115 130 V CA -1.113 61.135 62.300 -0.087 0.000 0.998 130 V CB 2.114 33.766 31.823 -0.284 0.000 1.042 130 V HN 0.713 nan 8.190 nan 0.000 0.433 131 D N 1.430 121.812 120.400 -0.029 0.000 2.256 131 D HA 0.494 5.227 4.640 0.156 0.000 0.250 131 D C 0.396 176.704 176.300 0.013 0.000 1.093 131 D CA 0.093 54.090 54.000 -0.005 0.000 0.882 131 D CB 2.274 43.097 40.800 0.039 0.000 1.185 131 D HN 0.624 nan 8.370 nan 0.000 0.437 132 I N 1.055 121.635 120.570 0.017 0.000 3.974 132 I HA 0.194 4.458 4.170 0.156 0.000 0.334 132 I C 1.001 177.179 176.117 0.101 0.000 1.437 132 I CA -0.151 61.207 61.300 0.097 0.000 1.113 132 I CB 0.138 38.199 38.000 0.102 0.000 1.063 132 I HN 0.470 nan 8.210 nan 0.000 0.400 133 G N 0.804 109.647 108.800 0.071 0.000 2.733 133 G HA2 0.082 4.135 3.960 0.156 0.000 0.686 133 G HA3 0.082 4.135 3.960 0.156 0.000 0.686 133 G C 0.567 175.492 174.900 0.042 0.000 1.373 133 G CA -0.448 44.687 45.100 0.059 0.000 0.838 133 G HN 0.847 nan 8.290 nan 0.000 0.588 134 G N -0.804 108.016 108.800 0.034 0.000 2.221 134 G HA2 0.375 4.428 3.960 0.156 0.000 0.265 134 G HA3 0.375 4.428 3.960 0.156 0.000 0.265 134 G C 2.054 176.963 174.900 0.015 0.000 1.041 134 G CA 0.961 46.075 45.100 0.024 0.000 0.807 134 G HN 3.162 nan 8.290 nan 0.000 0.502 135 G N -1.902 106.907 108.800 0.015 0.000 2.168 135 G HA2 -0.270 3.783 3.960 0.156 0.000 0.263 135 G HA3 -0.270 3.783 3.960 0.156 0.000 0.263 135 G C 0.298 175.197 174.900 -0.002 0.000 0.977 135 G CA 1.209 46.313 45.100 0.007 0.000 0.659 135 G HN 1.207 nan 8.290 nan 0.000 0.533 136 Q N 0.214 120.014 119.800 -0.000 0.000 2.230 136 Q HA 0.609 5.043 4.340 0.156 0.000 0.253 136 Q C -0.327 175.653 176.000 -0.033 0.000 0.919 136 Q CA -0.202 55.590 55.803 -0.018 0.000 0.908 136 Q CB 1.667 30.397 28.738 -0.013 0.000 1.245 136 Q HN 0.177 nan 8.270 nan 0.000 0.437 137 T N 1.996 116.514 114.554 -0.060 0.000 2.925 137 T HA 0.463 4.907 4.350 0.156 0.000 0.285 137 T C -0.507 174.103 174.700 -0.150 0.000 1.021 137 T CA -0.671 61.375 62.100 -0.090 0.000 1.042 137 T CB 1.081 69.903 68.868 -0.076 0.000 1.037 137 T HN 0.223 nan 8.240 nan 0.000 0.481 138 K N 1.536 121.799 120.400 -0.228 0.000 2.477 138 K HA 0.593 5.007 4.320 0.156 0.000 0.255 138 K C -0.690 175.644 176.600 -0.444 0.000 0.952 138 K CA -0.695 55.343 56.287 -0.415 0.000 0.826 138 K CB 2.279 34.385 32.500 -0.656 0.000 1.331 138 K HN 0.806 nan 8.250 nan 0.000 0.437 139 T N -0.883 113.376 114.554 -0.491 0.000 2.829 139 T HA 0.702 5.145 4.350 0.156 0.000 0.280 139 T C -0.456 173.998 174.700 -0.409 0.000 0.999 139 T CA -0.625 61.310 62.100 -0.275 0.000 0.983 139 T CB 0.389 69.199 68.868 -0.096 0.000 0.968 139 T HN 0.256 nan 8.240 nan 0.000 0.446 140 F N 1.154 121.168 119.950 0.106 0.000 2.532 140 F HA 0.692 5.315 4.527 0.160 0.000 0.321 140 F C 0.745 176.550 175.800 0.008 0.000 1.089 140 F CA -1.222 56.828 58.000 0.085 0.000 0.926 140 F CB 1.742 40.752 39.000 0.017 0.000 1.168 140 F HN 0.927 nan 8.300 nan 0.000 0.459 141 A N 3.653 126.511 122.820 0.063 0.000 2.445 141 A HA 0.344 4.757 4.320 0.156 0.000 0.242 141 A C -1.763 175.755 177.584 -0.110 0.000 1.075 141 A CA -1.089 50.750 52.037 -0.330 0.000 0.777 141 A CB -0.013 18.823 19.000 -0.274 0.000 1.013 141 A HN 0.607 nan 8.150 nan 0.000 0.493 142 P HA -0.246 nan 4.420 nan 0.000 0.216 142 P C 1.354 178.629 177.300 -0.042 0.000 1.154 142 P CA 1.809 64.870 63.100 -0.065 0.000 0.865 142 P CB 0.053 31.715 31.700 -0.063 0.000 0.789 143 E N 0.623 120.795 120.200 -0.047 0.000 2.268 143 E HA -0.214 4.230 4.350 0.156 0.000 0.195 143 E C 1.487 178.089 176.600 0.003 0.000 0.995 143 E CA 1.177 57.566 56.400 -0.017 0.000 0.836 143 E CB -0.732 28.959 29.700 -0.017 0.000 0.763 143 E HN 0.354 nan 8.360 nan 0.000 0.491 144 E N 0.471 120.689 120.200 0.030 0.000 2.106 144 E HA -0.127 4.317 4.350 0.156 0.000 0.192 144 E C 2.157 178.748 176.600 -0.015 0.000 0.984 144 E CA 0.869 57.312 56.400 0.070 0.000 0.806 144 E CB 0.014 29.855 29.700 0.234 0.000 0.750 144 E HN 0.280 nan 8.360 nan 0.000 0.458 145 I N 1.068 121.607 120.570 -0.052 0.000 2.163 145 I HA -0.203 4.061 4.170 0.156 0.000 0.240 145 I C 2.347 178.414 176.117 -0.083 0.000 1.081 145 I CA 1.167 62.393 61.300 -0.124 0.000 1.353 145 I CB -1.205 36.717 38.000 -0.129 0.000 1.054 145 I HN -0.020 nan 8.210 nan 0.000 0.407 146 S N 1.153 116.827 115.700 -0.044 0.000 2.387 146 S HA -0.199 4.365 4.470 0.156 0.000 0.230 146 S C 2.244 176.834 174.600 -0.017 0.000 1.035 146 S CA 1.394 59.582 58.200 -0.020 0.000 1.014 146 S CB -0.403 62.800 63.200 0.005 0.000 0.836 146 S HN 0.560 nan 8.310 nan 0.000 0.466 147 A N 1.509 124.320 122.820 -0.015 0.000 1.892 147 A HA -0.176 4.237 4.320 0.156 0.000 0.218 147 A C 2.146 179.716 177.584 -0.023 0.000 1.188 147 A CA 1.914 53.946 52.037 -0.010 0.000 0.631 147 A CB -0.669 18.335 19.000 0.005 0.000 0.822 147 A HN 0.523 nan 8.150 nan 0.000 0.447 148 M N -0.772 118.798 119.600 -0.050 0.000 2.229 148 M HA -0.107 4.467 4.480 0.156 0.000 0.264 148 M C 2.026 178.294 176.300 -0.054 0.000 1.063 148 M CA 1.170 56.429 55.300 -0.068 0.000 1.114 148 M CB -0.384 32.137 32.600 -0.131 0.000 1.387 148 M HN 0.255 nan 8.290 nan 0.000 0.420 149 V N 0.762 120.650 119.914 -0.045 0.000 2.295 149 V HA -0.260 3.954 4.120 0.156 0.000 0.246 149 V C 2.272 178.362 176.094 -0.007 0.000 1.049 149 V CA 1.706 63.994 62.300 -0.019 0.000 1.024 149 V CB -0.776 31.044 31.823 -0.005 0.000 0.648 149 V HN 0.465 nan 8.190 nan 0.000 0.447 150 L N -0.206 121.013 121.223 -0.007 0.000 2.131 150 L HA -0.179 4.255 4.340 0.156 0.000 0.210 150 L C 2.628 179.497 176.870 -0.002 0.000 1.092 150 L CA 1.834 56.673 54.840 -0.001 0.000 0.759 150 L CB -0.987 41.072 42.059 -0.000 0.000 0.903 150 L HN 0.363 nan 8.230 nan 0.000 0.435 151 T N -0.785 113.764 114.554 -0.008 0.000 2.746 151 T HA -0.221 4.222 4.350 0.156 0.000 0.267 151 T C 1.919 176.616 174.700 -0.005 0.000 1.039 151 T CA 1.440 63.536 62.100 -0.007 0.000 1.142 151 T CB -0.087 68.774 68.868 -0.011 0.000 0.866 151 T HN 0.098 nan 8.240 nan 0.000 0.444 152 K N 0.989 121.383 120.400 -0.010 0.000 2.032 152 K HA -0.069 4.345 4.320 0.156 0.000 0.209 152 K C 2.148 178.751 176.600 0.004 0.000 1.048 152 K CA 1.399 57.683 56.287 -0.005 0.000 0.927 152 K CB -0.314 32.183 32.500 -0.006 0.000 0.712 152 K HN 0.144 nan 8.250 nan 0.000 0.441 153 M N 0.870 120.474 119.600 0.007 0.000 2.086 153 M HA -0.118 4.455 4.480 0.156 0.000 0.261 153 M C 2.115 178.422 176.300 0.012 0.000 1.067 153 M CA 1.733 57.039 55.300 0.009 0.000 1.116 153 M CB -1.206 31.401 32.600 0.011 0.000 1.348 153 M HN 0.193 nan 8.290 nan 0.000 0.407 154 K N 0.772 121.179 120.400 0.012 0.000 2.034 154 K HA -0.229 4.184 4.320 0.156 0.000 0.214 154 K C 1.829 178.443 176.600 0.023 0.000 1.051 154 K CA 2.143 58.441 56.287 0.018 0.000 0.931 154 K CB -0.089 32.418 32.500 0.013 0.000 0.715 154 K HN 0.420 nan 8.250 nan 0.000 0.446 155 E N -0.556 119.654 120.200 0.018 0.000 2.106 155 E HA -0.150 4.294 4.350 0.156 0.000 0.192 155 E C 2.004 178.621 176.600 0.028 0.000 0.984 155 E CA 1.669 58.082 56.400 0.020 0.000 0.806 155 E CB -0.092 29.615 29.700 0.012 0.000 0.750 155 E HN 0.612 nan 8.360 nan 0.000 0.458 156 T N -1.055 113.513 114.554 0.024 0.000 2.951 156 T HA 0.025 4.468 4.350 0.156 0.000 0.268 156 T C 2.004 176.733 174.700 0.048 0.000 1.073 156 T CA 0.887 63.004 62.100 0.027 0.000 1.134 156 T CB -0.020 68.852 68.868 0.007 0.000 0.884 156 T HN 0.131 nan 8.240 nan 0.000 0.479 157 A N 1.812 124.661 122.820 0.047 0.000 1.873 157 A HA 0.000 4.414 4.320 0.156 0.000 0.215 157 A C 2.302 179.957 177.584 0.119 0.000 1.186 157 A CA 1.478 53.562 52.037 0.078 0.000 0.616 157 A CB -0.655 18.378 19.000 0.055 0.000 0.823 157 A HN 0.656 nan 8.150 nan 0.000 0.442 158 E N -0.130 120.116 120.200 0.077 0.000 2.072 158 E HA -0.085 4.359 4.350 0.156 0.000 0.191 158 E C 2.309 178.946 176.600 0.062 0.000 0.985 158 E CA 0.858 57.295 56.400 0.062 0.000 0.801 158 E CB -0.304 29.420 29.700 0.040 0.000 0.750 158 E HN 0.601 nan 8.360 nan 0.000 0.452 159 A N 0.932 123.794 122.820 0.070 0.000 1.883 159 A HA -0.249 4.164 4.320 0.156 0.000 0.217 159 A C 2.043 179.684 177.584 0.096 0.000 1.186 159 A CA 1.613 53.690 52.037 0.067 0.000 0.624 159 A CB -0.871 18.168 19.000 0.064 0.000 0.822 159 A HN 0.453 nan 8.150 nan 0.000 0.444 160 Y N 0.157 120.453 120.300 -0.006 0.000 2.133 160 Y HA -0.072 4.575 4.550 0.161 0.000 0.287 160 Y C 1.914 177.807 175.900 -0.011 0.000 1.134 160 Y CA 1.795 59.889 58.100 -0.010 0.000 1.133 160 Y CB -0.159 38.294 38.460 -0.012 0.000 0.987 160 Y HN 0.185 nan 8.280 nan 0.000 0.502 161 L N -0.034 121.197 121.223 0.013 0.000 2.465 161 L HA 0.016 4.449 4.340 0.156 0.000 0.224 161 L C 1.862 178.678 176.870 -0.091 0.000 1.145 161 L CA 0.870 55.658 54.840 -0.087 0.000 0.834 161 L CB -0.914 41.169 42.059 0.041 0.000 0.944 161 L HN 0.619 nan 8.230 nan 0.000 0.451 162 G N 1.192 109.957 108.800 -0.059 0.000 2.180 162 G HA2 -0.328 3.725 3.960 0.156 0.000 0.263 162 G HA3 -0.328 3.725 3.960 0.156 0.000 0.263 162 G C 0.233 175.120 174.900 -0.021 0.000 0.989 162 G CA 1.137 46.211 45.100 -0.043 0.000 0.692 162 G HN 0.560 nan 8.290 nan 0.000 0.526 163 K N -1.845 118.552 120.400 -0.005 0.000 2.522 163 K HA 0.741 5.154 4.320 0.156 0.000 0.275 163 K C -0.519 176.093 176.600 0.019 0.000 1.006 163 K CA -1.444 54.846 56.287 0.004 0.000 0.890 163 K CB 1.223 33.722 32.500 -0.001 0.000 1.475 163 K HN -0.082 nan 8.250 nan 0.000 0.441 164 K N 0.909 121.322 120.400 0.021 0.000 2.295 164 K HA 0.293 4.707 4.320 0.156 0.000 0.270 164 K C -0.528 176.098 176.600 0.042 0.000 1.011 164 K CA -0.571 55.734 56.287 0.030 0.000 0.953 164 K CB 1.367 33.883 32.500 0.028 0.000 0.956 164 K HN 0.416 nan 8.250 nan 0.000 0.477 165 V N 2.197 122.140 119.914 0.047 0.000 2.444 165 V HA 0.181 4.394 4.120 0.156 0.000 0.294 165 V C 0.946 177.079 176.094 0.065 0.000 1.022 165 V CA -0.423 61.914 62.300 0.062 0.000 0.850 165 V CB 1.546 33.403 31.823 0.056 0.000 0.992 165 V HN 1.013 nan 8.190 nan 0.000 0.426 166 T N -0.064 114.559 114.554 0.114 0.000 2.975 166 T HA 0.309 4.752 4.350 0.156 0.000 0.261 166 T C 0.286 174.974 174.700 -0.020 0.000 0.984 166 T CA 0.198 62.347 62.100 0.083 0.000 0.911 166 T CB 0.093 69.066 68.868 0.174 0.000 1.127 166 T HN 0.581 nan 8.240 nan 0.000 0.514 167 H N 0.741 119.817 119.070 0.009 0.000 2.690 167 H HA 0.869 5.519 4.556 0.156 0.000 0.368 167 H C -0.615 174.716 175.328 0.004 0.000 1.150 167 H CA -0.230 55.822 56.048 0.005 0.000 1.174 167 H CB 2.070 31.834 29.762 0.003 0.000 1.684 167 H HN 0.480 nan 8.280 nan 0.000 0.538 168 A N 1.556 124.428 122.820 0.087 0.000 2.594 168 A HA 0.586 4.999 4.320 0.156 0.000 0.295 168 A C -1.529 176.072 177.584 0.028 0.000 1.071 168 A CA -0.608 51.457 52.037 0.045 0.000 0.685 168 A CB 1.244 20.256 19.000 0.019 0.000 1.285 168 A HN 0.438 nan 8.150 nan 0.000 0.405 169 V N 1.816 121.738 119.914 0.013 0.000 2.370 169 V HA 0.515 4.729 4.120 0.156 0.000 0.283 169 V C -0.404 175.683 176.094 -0.012 0.000 1.023 169 V CA -0.359 61.938 62.300 -0.005 0.000 0.857 169 V CB 1.269 33.081 31.823 -0.019 0.000 0.985 169 V HN 0.681 nan 8.190 nan 0.000 0.443 170 V N 4.389 124.293 119.914 -0.016 0.000 2.555 170 V HA 0.573 4.786 4.120 0.156 0.000 0.302 170 V C 0.382 176.453 176.094 -0.038 0.000 1.038 170 V CA -0.534 61.754 62.300 -0.019 0.000 0.887 170 V CB 2.303 34.121 31.823 -0.008 0.000 0.991 170 V HN 0.969 nan 8.190 nan 0.000 0.434 171 T N 1.701 116.222 114.554 -0.055 0.000 2.934 171 T HA 0.853 5.296 4.350 0.156 0.000 0.283 171 T C -0.357 174.252 174.700 -0.153 0.000 1.005 171 T CA -0.530 61.513 62.100 -0.094 0.000 1.041 171 T CB 1.826 70.641 68.868 -0.088 0.000 1.042 171 T HN 1.167 nan 8.240 nan 0.000 0.505 172 V N -2.492 117.276 119.914 -0.243 0.000 3.188 172 V HA 0.762 4.976 4.120 0.156 0.000 0.305 172 V C -3.359 172.345 176.094 -0.650 0.000 1.232 172 V CA -3.095 58.903 62.300 -0.504 0.000 1.043 172 V CB 1.484 33.044 31.823 -0.438 0.000 1.068 172 V HN 0.713 nan 8.190 nan 0.000 0.439 173 P HA 0.310 nan 4.420 nan 0.000 0.269 173 P C 0.717 177.591 177.300 -0.711 0.000 1.209 173 P CA 0.687 63.230 63.100 -0.929 0.000 0.776 173 P CB 1.046 31.912 31.700 -1.391 0.000 0.876 174 A N 3.023 125.599 122.820 -0.406 0.000 2.024 174 A HA -0.198 4.216 4.320 0.156 0.000 0.220 174 A C 1.422 178.948 177.584 -0.096 0.000 1.164 174 A CA 1.587 53.515 52.037 -0.181 0.000 0.643 174 A CB -1.584 17.378 19.000 -0.063 0.000 0.806 174 A HN 0.771 nan 8.150 nan 0.000 0.451 175 Y N -4.405 115.925 120.300 0.050 0.000 2.461 175 Y HA 0.553 5.189 4.550 0.144 0.000 0.277 175 Y C 0.060 176.094 175.900 0.224 0.000 1.182 175 Y CA -1.580 56.583 58.100 0.104 0.000 1.276 175 Y CB -0.441 38.062 38.460 0.072 0.000 1.087 175 Y HN 0.047 nan 8.280 nan 0.000 0.519 176 F N 4.206 124.009 119.950 -0.245 0.000 2.495 176 F HA 0.149 4.776 4.527 0.168 0.000 0.365 176 F C 0.588 176.372 175.800 -0.027 0.000 1.090 176 F CA -1.433 56.492 58.000 -0.125 0.000 1.235 176 F CB 0.107 38.990 39.000 -0.195 0.000 1.119 176 F HN 0.322 nan 8.300 nan 0.000 0.562 177 N N 1.350 120.095 118.700 0.075 0.000 2.495 177 N HA 0.132 4.966 4.740 0.156 0.000 0.294 177 N C 0.482 175.996 175.510 0.007 0.000 1.276 177 N CA -0.385 52.688 53.050 0.038 0.000 0.973 177 N CB 0.246 38.741 38.487 0.013 0.000 1.143 177 N HN 0.328 nan 8.380 nan 0.000 0.589 178 D N -0.802 119.600 120.400 0.004 0.000 2.117 178 D HA -0.065 4.669 4.640 0.156 0.000 0.198 178 D C 1.789 178.077 176.300 -0.019 0.000 0.982 178 D CA 1.889 55.891 54.000 0.003 0.000 0.828 178 D CB -0.783 40.021 40.800 0.006 0.000 0.967 178 D HN 0.663 nan 8.370 nan 0.000 0.464 179 A N 0.641 123.437 122.820 -0.040 0.000 1.933 179 A HA -0.226 4.188 4.320 0.156 0.000 0.218 179 A C 2.099 179.622 177.584 -0.102 0.000 1.175 179 A CA 1.440 53.444 52.037 -0.056 0.000 0.628 179 A CB -0.556 18.413 19.000 -0.052 0.000 0.814 179 A HN 0.235 nan 8.150 nan 0.000 0.444 180 Q N -0.719 118.969 119.800 -0.186 0.000 2.079 180 Q HA -0.113 4.320 4.340 0.156 0.000 0.200 180 Q C 2.354 178.291 176.000 -0.104 0.000 0.974 180 Q CA 1.370 56.959 55.803 -0.356 0.000 0.840 180 Q CB -0.150 28.015 28.738 -0.956 0.000 0.898 180 Q HN 0.622 nan 8.270 nan 0.000 0.430 181 R N 0.318 120.829 120.500 0.018 0.000 2.073 181 R HA -0.177 4.256 4.340 0.156 0.000 0.234 181 R C 2.353 178.679 176.300 0.043 0.000 1.134 181 R CA 1.456 57.612 56.100 0.094 0.000 0.952 181 R CB -0.223 30.123 30.300 0.077 0.000 0.850 181 R HN 0.132 nan 8.270 nan 0.000 0.433 182 Q N 0.905 120.711 119.800 0.011 0.000 2.096 182 Q HA -0.111 4.322 4.340 0.156 0.000 0.204 182 Q C 1.883 177.885 176.000 0.002 0.000 0.982 182 Q CA 2.162 57.968 55.803 0.005 0.000 0.850 182 Q CB -0.295 28.441 28.738 -0.002 0.000 0.901 182 Q HN 0.352 nan 8.270 nan 0.000 0.422 183 A N -0.942 121.871 122.820 -0.013 0.000 1.930 183 A HA -0.136 4.277 4.320 0.156 0.000 0.217 183 A C 2.263 179.852 177.584 0.010 0.000 1.175 183 A CA 1.830 53.857 52.037 -0.016 0.000 0.627 183 A CB -0.895 18.075 19.000 -0.050 0.000 0.815 183 A HN 0.492 nan 8.150 nan 0.000 0.443 184 T N 0.155 114.733 114.554 0.041 0.000 2.788 184 T HA -0.130 4.313 4.350 0.156 0.000 0.268 184 T C 1.890 176.610 174.700 0.034 0.000 1.044 184 T CA 1.665 63.804 62.100 0.065 0.000 1.139 184 T CB -0.177 68.765 68.868 0.123 0.000 0.867 184 T HN 0.538 nan 8.240 nan 0.000 0.454 185 K N 0.835 121.250 120.400 0.025 0.000 2.057 185 K HA -0.116 4.298 4.320 0.156 0.000 0.207 185 K C 2.077 178.679 176.600 0.004 0.000 1.049 185 K CA 1.464 57.757 56.287 0.011 0.000 0.931 185 K CB -0.187 32.318 32.500 0.008 0.000 0.714 185 K HN 0.252 nan 8.250 nan 0.000 0.440 186 D N 0.839 121.243 120.400 0.006 0.000 2.117 186 D HA -0.146 4.588 4.640 0.156 0.000 0.197 186 D C 1.846 178.151 176.300 0.007 0.000 0.987 186 D CA 1.318 55.322 54.000 0.006 0.000 0.829 186 D CB -0.316 40.488 40.800 0.007 0.000 0.961 186 D HN 0.189 nan 8.370 nan 0.000 0.460 187 A N 0.974 123.799 122.820 0.009 0.000 1.873 187 A HA -0.142 4.271 4.320 0.156 0.000 0.218 187 A C 2.422 180.008 177.584 0.004 0.000 1.193 187 A CA 2.572 54.614 52.037 0.009 0.000 0.629 187 A CB -1.359 17.648 19.000 0.013 0.000 0.826 187 A HN 0.314 nan 8.150 nan 0.000 0.447 188 G N -1.074 107.726 108.800 -0.000 0.000 2.553 188 G HA2 -0.276 3.778 3.960 0.156 0.000 0.218 188 G HA3 -0.276 3.778 3.960 0.156 0.000 0.218 188 G C 1.615 176.504 174.900 -0.018 0.000 1.195 188 G CA 1.956 47.049 45.100 -0.012 0.000 0.779 188 G HN 0.459 nan 8.290 nan 0.000 0.577 189 T N 1.466 116.010 114.554 -0.017 0.000 2.635 189 T HA -0.154 4.290 4.350 0.156 0.000 0.267 189 T C 2.389 177.086 174.700 -0.004 0.000 1.040 189 T CA 1.380 63.470 62.100 -0.018 0.000 1.156 189 T CB -0.282 68.579 68.868 -0.012 0.000 0.863 189 T HN 0.267 nan 8.240 nan 0.000 0.430 190 I N 1.496 122.071 120.570 0.008 0.000 2.194 190 I HA -0.235 4.028 4.170 0.156 0.000 0.246 190 I C 2.689 178.815 176.117 0.014 0.000 1.093 190 I CA 1.335 62.647 61.300 0.020 0.000 1.355 190 I CB -0.403 37.617 38.000 0.033 0.000 1.046 190 I HN 0.209 nan 8.210 nan 0.000 0.413 191 A N 0.319 123.142 122.820 0.005 0.000 2.239 191 A HA 0.214 4.628 4.320 0.156 0.000 0.209 191 A C 1.850 179.432 177.584 -0.004 0.000 1.171 191 A CA 0.816 52.853 52.037 0.001 0.000 0.768 191 A CB -0.922 18.076 19.000 -0.003 0.000 0.790 191 A HN 0.641 nan 8.150 nan 0.000 0.478 192 G N -1.335 107.459 108.800 -0.010 0.000 2.176 192 G HA2 -0.221 3.832 3.960 0.156 0.000 0.252 192 G HA3 -0.221 3.832 3.960 0.156 0.000 0.252 192 G C -0.085 174.792 174.900 -0.039 0.000 1.024 192 G CA 0.510 45.598 45.100 -0.019 0.000 0.755 192 G HN 0.507 nan 8.290 nan 0.000 0.507 193 L N -0.090 121.104 121.223 -0.049 0.000 2.334 193 L HA 0.484 4.917 4.340 0.156 0.000 0.276 193 L C 0.257 177.049 176.870 -0.130 0.000 1.014 193 L CA -1.253 53.539 54.840 -0.081 0.000 0.815 193 L CB 1.617 43.650 42.059 -0.044 0.000 1.268 193 L HN 0.094 nan 8.230 nan 0.000 0.428 194 N N 2.171 120.715 118.700 -0.261 0.000 2.439 194 N HA 0.095 4.928 4.740 0.156 0.000 0.243 194 N C -0.710 174.709 175.510 -0.153 0.000 1.088 194 N CA -0.257 52.625 53.050 -0.279 0.000 0.940 194 N CB 1.134 39.272 38.487 -0.582 0.000 1.180 194 N HN 0.305 nan 8.380 nan 0.000 0.505 195 V N 6.793 126.665 119.914 -0.069 0.000 2.324 195 V HA -0.021 4.193 4.120 0.156 0.000 0.244 195 V C 1.919 178.011 176.094 -0.003 0.000 1.144 195 V CA 0.128 62.414 62.300 -0.024 0.000 1.158 195 V CB -0.710 31.106 31.823 -0.012 0.000 1.254 195 V HN 0.710 nan 8.190 nan 0.000 0.492 196 M N 2.236 121.852 119.600 0.026 0.000 2.082 196 M HA -0.105 4.469 4.480 0.156 0.000 0.258 196 M C 1.281 177.594 176.300 0.022 0.000 1.069 196 M CA 1.859 57.188 55.300 0.049 0.000 1.102 196 M CB -0.049 32.603 32.600 0.086 0.000 1.336 196 M HN 0.424 nan 8.290 nan 0.000 0.404 197 R N 0.452 120.958 120.500 0.010 0.000 2.686 197 R HA 0.475 4.909 4.340 0.156 0.000 0.283 197 R C -1.517 174.775 176.300 -0.012 0.000 0.978 197 R CA -0.543 55.554 56.100 -0.005 0.000 0.897 197 R CB 1.798 32.088 30.300 -0.016 0.000 1.192 197 R HN 0.043 nan 8.270 nan 0.000 0.457 198 I N 5.693 126.254 120.570 -0.014 0.000 2.331 198 I HA 0.342 4.606 4.170 0.156 0.000 0.292 198 I C 0.075 176.167 176.117 -0.041 0.000 0.998 198 I CA -0.421 60.866 61.300 -0.020 0.000 1.267 198 I CB 1.303 39.303 38.000 0.000 0.000 1.386 198 I HN 0.544 nan 8.210 nan 0.000 0.476 199 I N 5.891 126.423 120.570 -0.062 0.000 2.465 199 I HA 0.269 4.532 4.170 0.156 0.000 0.291 199 I C 0.099 176.152 176.117 -0.107 0.000 1.014 199 I CA -0.905 60.342 61.300 -0.088 0.000 1.093 199 I CB 1.645 39.584 38.000 -0.102 0.000 1.267 199 I HN 0.420 nan 8.210 nan 0.000 0.431 200 N N 4.776 123.409 118.700 -0.112 0.000 2.412 200 N HA -0.033 4.800 4.740 0.156 0.000 0.258 200 N C 0.897 176.333 175.510 -0.123 0.000 1.236 200 N CA 0.359 53.332 53.050 -0.128 0.000 0.882 200 N CB 0.713 39.144 38.487 -0.093 0.000 1.066 200 N HN 0.590 nan 8.380 nan 0.000 0.465 201 E N 2.700 122.813 120.200 -0.145 0.000 2.097 201 E HA -0.186 4.258 4.350 0.156 0.000 0.196 201 E C -0.775 175.796 176.600 -0.048 0.000 1.000 201 E CA 1.248 57.587 56.400 -0.103 0.000 0.804 201 E CB -0.451 29.169 29.700 -0.132 0.000 0.740 201 E HN 0.595 nan 8.360 nan 0.000 0.454 202 P HA -0.097 nan 4.420 nan 0.000 0.219 202 P C 1.185 178.503 177.300 0.029 0.000 1.150 202 P CA 1.342 64.447 63.100 0.008 0.000 0.814 202 P CB -0.015 31.690 31.700 0.009 0.000 0.787 203 T N 0.207 114.749 114.554 -0.020 0.000 2.708 203 T HA -0.096 4.348 4.350 0.156 0.000 0.266 203 T C 2.035 176.661 174.700 -0.124 0.000 1.037 203 T CA 1.786 63.824 62.100 -0.104 0.000 1.146 203 T CB -0.869 67.854 68.868 -0.241 0.000 0.865 203 T HN 0.066 nan 8.240 nan 0.000 0.435 204 A N 1.549 124.316 122.820 -0.088 0.000 1.883 204 A HA 0.091 4.504 4.320 0.156 0.000 0.217 204 A C 2.658 180.269 177.584 0.046 0.000 1.186 204 A CA 1.980 53.993 52.037 -0.040 0.000 0.624 204 A CB -1.191 17.791 19.000 -0.031 0.000 0.822 204 A HN 0.512 nan 8.150 nan 0.000 0.444 205 A N -0.165 122.699 122.820 0.073 0.000 1.902 205 A HA 0.131 4.544 4.320 0.156 0.000 0.217 205 A C 2.528 180.252 177.584 0.235 0.000 1.181 205 A CA 2.235 54.365 52.037 0.155 0.000 0.623 205 A CB -1.101 17.986 19.000 0.145 0.000 0.818 205 A HN 1.126 nan 8.150 nan 0.000 0.443 206 A N 0.148 123.076 122.820 0.181 0.000 1.892 206 A HA -0.161 4.252 4.320 0.156 0.000 0.218 206 A C 2.109 179.848 177.584 0.259 0.000 1.188 206 A CA 1.719 53.900 52.037 0.240 0.000 0.631 206 A CB -0.699 18.498 19.000 0.329 0.000 0.822 206 A HN 0.529 nan 8.150 nan 0.000 0.447 207 I N -0.326 120.342 120.570 0.164 0.000 2.361 207 I HA -0.253 4.010 4.170 0.156 0.000 0.251 207 I C 2.911 179.126 176.117 0.164 0.000 1.133 207 I CA 0.855 62.240 61.300 0.142 0.000 1.413 207 I CB -0.395 37.617 38.000 0.020 0.000 1.073 207 I HN 0.369 nan 8.210 nan 0.000 0.424 208 A N 0.410 123.325 122.820 0.158 0.000 1.908 208 A HA -0.220 4.194 4.320 0.156 0.000 0.218 208 A C 1.810 179.316 177.584 -0.131 0.000 1.181 208 A CA 1.494 53.574 52.037 0.072 0.000 0.627 208 A CB -0.965 17.991 19.000 -0.073 0.000 0.818 208 A HN 0.475 nan 8.150 nan 0.000 0.445 209 Y N 0.024 120.320 120.300 -0.007 0.000 2.471 209 Y HA 0.330 4.970 4.550 0.149 0.000 0.321 209 Y C 1.687 177.602 175.900 0.024 0.000 1.195 209 Y CA 0.256 58.344 58.100 -0.020 0.000 1.272 209 Y CB -0.472 37.977 38.460 -0.017 0.000 1.097 209 Y HN 0.460 nan 8.280 nan 0.000 0.507 210 G N 0.410 109.304 108.800 0.157 0.000 2.225 210 G HA2 -0.310 3.744 3.960 0.156 0.000 0.267 210 G HA3 -0.310 3.744 3.960 0.156 0.000 0.267 210 G C 0.683 175.664 174.900 0.136 0.000 1.024 210 G CA 0.571 45.752 45.100 0.136 0.000 0.784 210 G HN 0.532 nan 8.290 nan 0.000 0.507 211 L N 0.441 121.769 121.223 0.175 0.000 2.591 211 L HA 0.141 4.575 4.340 0.156 0.000 0.228 211 L C 2.318 179.281 176.870 0.156 0.000 1.133 211 L CA 0.709 55.629 54.840 0.133 0.000 0.880 211 L CB -0.137 42.000 42.059 0.130 0.000 1.033 211 L HN 0.404 nan 8.230 nan 0.000 0.450 212 D N 0.304 120.863 120.400 0.266 0.000 2.269 212 D HA -0.144 4.589 4.640 0.156 0.000 0.208 212 D C 0.596 176.967 176.300 0.118 0.000 0.963 212 D CA 0.334 54.496 54.000 0.271 0.000 0.864 212 D CB -0.104 40.844 40.800 0.247 0.000 0.936 212 D HN 0.205 nan 8.370 nan 0.000 0.505 213 K N 1.032 121.482 120.400 0.083 0.000 2.524 213 K HA 0.051 4.465 4.320 0.156 0.000 0.279 213 K C 0.240 176.850 176.600 0.017 0.000 0.993 213 K CA -0.094 56.221 56.287 0.047 0.000 1.030 213 K CB 0.658 33.184 32.500 0.045 0.000 0.891 213 K HN -0.069 nan 8.250 nan 0.000 0.488 214 R N 3.602 124.109 120.500 0.012 0.000 2.308 214 R HA 0.020 4.454 4.340 0.156 0.000 0.325 214 R C 0.106 176.399 176.300 -0.012 0.000 1.161 214 R CA 0.072 56.169 56.100 -0.005 0.000 1.022 214 R CB -0.431 29.871 30.300 0.003 0.000 1.091 214 R HN 0.802 nan 8.270 nan 0.000 0.497 215 E N 1.152 121.337 120.200 -0.026 0.000 3.956 215 E HA 0.258 4.702 4.350 0.156 0.000 0.177 215 E C 0.127 176.706 176.600 -0.034 0.000 1.028 215 E CA -0.313 56.074 56.400 -0.023 0.000 1.463 215 E CB 0.186 29.877 29.700 -0.015 0.000 1.145 215 E HN 0.579 nan 8.360 nan 0.000 0.423 216 G N 1.370 110.146 108.800 -0.039 0.000 2.681 216 G HA2 -0.286 3.768 3.960 0.156 0.000 0.220 216 G HA3 -0.286 3.768 3.960 0.156 0.000 0.220 216 G C -0.779 174.085 174.900 -0.059 0.000 1.353 216 G CA -0.261 44.815 45.100 -0.041 0.000 0.872 216 G HN 0.359 nan 8.290 nan 0.000 0.557 217 E N 0.553 120.722 120.200 -0.052 0.000 2.289 217 E HA 0.469 4.912 4.350 0.156 0.000 0.278 217 E C -0.076 176.488 176.600 -0.060 0.000 1.032 217 E CA -0.222 56.142 56.400 -0.061 0.000 0.854 217 E CB 0.318 29.992 29.700 -0.044 0.000 1.046 217 E HN 0.399 nan 8.360 nan 0.000 0.409 218 K N 3.559 123.911 120.400 -0.079 0.000 2.422 218 K HA 0.389 4.802 4.320 0.156 0.000 0.251 218 K C -0.947 175.616 176.600 -0.062 0.000 0.933 218 K CA -1.011 55.235 56.287 -0.069 0.000 0.798 218 K CB 1.582 34.034 32.500 -0.080 0.000 1.238 218 K HN 0.435 nan 8.250 nan 0.000 0.428 219 N N 3.161 121.836 118.700 -0.042 0.000 2.444 219 N HA 0.341 5.174 4.740 0.156 0.000 0.262 219 N C -0.756 174.732 175.510 -0.036 0.000 0.974 219 N CA -0.452 52.583 53.050 -0.026 0.000 0.933 219 N CB 1.223 39.709 38.487 -0.001 0.000 1.137 219 N HN 0.351 nan 8.380 nan 0.000 0.498 220 I N 2.515 123.069 120.570 -0.027 0.000 2.406 220 I HA 0.323 4.587 4.170 0.156 0.000 0.290 220 I C -0.035 176.074 176.117 -0.013 0.000 0.999 220 I CA -0.878 60.399 61.300 -0.038 0.000 1.124 220 I CB 1.511 39.501 38.000 -0.017 0.000 1.289 220 I HN 0.311 nan 8.210 nan 0.000 0.441 221 L N 7.868 129.068 121.223 -0.039 0.000 2.265 221 L HA 0.496 4.930 4.340 0.156 0.000 0.289 221 L C -0.625 176.262 176.870 0.028 0.000 1.033 221 L CA -0.251 54.601 54.840 0.020 0.000 0.814 221 L CB 1.212 43.307 42.059 0.060 0.000 1.203 221 L HN 0.314 nan 8.230 nan 0.000 0.423 222 V N 5.946 125.894 119.914 0.058 0.000 2.370 222 V HA 0.297 4.510 4.120 0.156 0.000 0.279 222 V C -0.507 175.674 176.094 0.145 0.000 1.029 222 V CA -0.322 62.026 62.300 0.079 0.000 0.870 222 V CB 1.081 32.936 31.823 0.053 0.000 0.984 222 V HN 0.605 nan 8.190 nan 0.000 0.451 223 F N 4.701 124.683 119.950 0.054 0.000 2.359 223 F HA 0.512 5.134 4.527 0.159 0.000 0.369 223 F C -0.230 175.685 175.800 0.192 0.000 1.084 223 F CA -0.711 57.384 58.000 0.158 0.000 1.096 223 F CB 0.837 39.940 39.000 0.172 0.000 1.335 223 F HN 0.485 nan 8.300 nan 0.000 0.457 224 D N 6.349 126.812 120.400 0.106 0.000 2.392 224 D HA 0.301 5.035 4.640 0.156 0.000 0.228 224 D C -1.690 174.738 176.300 0.213 0.000 1.074 224 D CA -0.262 53.828 54.000 0.149 0.000 0.838 224 D CB 1.474 42.311 40.800 0.061 0.000 1.067 224 D HN 0.528 nan 8.370 nan 0.000 0.511 225 L N 4.635 126.007 121.223 0.248 0.000 2.427 225 L HA 0.640 5.073 4.340 0.156 0.000 0.264 225 L C 0.250 177.235 176.870 0.191 0.000 0.989 225 L CA -0.303 54.680 54.840 0.238 0.000 0.865 225 L CB 1.418 43.612 42.059 0.225 0.000 1.209 225 L HN 0.429 nan 8.230 nan 0.000 0.430 226 G N 2.055 110.948 108.800 0.155 0.000 2.773 226 G HA2 0.430 4.484 3.960 0.156 0.000 0.186 226 G HA3 0.430 4.484 3.960 0.156 0.000 0.186 226 G C 0.667 175.638 174.900 0.118 0.000 1.411 226 G CA 0.026 45.211 45.100 0.142 0.000 1.054 226 G HN 0.667 nan 8.290 nan 0.000 0.579 227 G N -1.237 107.634 108.800 0.118 0.000 2.453 227 G HA2 0.324 4.378 3.960 0.156 0.000 0.215 227 G HA3 0.324 4.378 3.960 0.156 0.000 0.215 227 G C 1.110 176.016 174.900 0.010 0.000 1.147 227 G CA 1.377 46.527 45.100 0.083 0.000 0.802 227 G HN 1.149 nan 8.290 nan 0.000 0.535 228 G N -0.642 108.170 108.800 0.021 0.000 3.581 228 G HA2 0.406 4.460 3.960 0.156 0.000 0.248 228 G HA3 0.406 4.460 3.960 0.156 0.000 0.248 228 G C 0.142 175.037 174.900 -0.008 0.000 1.037 228 G CA 0.787 45.885 45.100 -0.003 0.000 0.902 228 G HN 0.647 nan 8.290 nan 0.000 0.512 229 T N -2.011 112.558 114.554 0.025 0.000 2.916 229 T HA 0.650 5.094 4.350 0.156 0.000 0.305 229 T C -1.776 173.010 174.700 0.144 0.000 1.119 229 T CA -0.866 61.262 62.100 0.046 0.000 1.008 229 T CB 2.619 71.506 68.868 0.031 0.000 1.129 229 T HN 0.116 nan 8.240 nan 0.000 0.480 230 F N 2.174 122.086 119.950 -0.063 0.000 2.460 230 F HA 0.581 5.189 4.527 0.135 0.000 0.341 230 F C -1.458 174.275 175.800 -0.112 0.000 1.130 230 F CA -1.607 56.329 58.000 -0.106 0.000 0.962 230 F CB 1.184 40.114 39.000 -0.117 0.000 1.171 230 F HN 0.586 nan 8.300 nan 0.000 0.436 231 D N 5.967 126.141 120.400 -0.377 0.000 2.391 231 D HA 0.453 5.187 4.640 0.156 0.000 0.245 231 D C -0.893 175.037 176.300 -0.616 0.000 1.069 231 D CA -0.117 53.620 54.000 -0.438 0.000 0.831 231 D CB 2.748 43.477 40.800 -0.117 0.000 1.204 231 D HN 0.228 nan 8.370 nan 0.000 0.503 232 V N 1.365 120.892 119.914 -0.645 0.000 2.513 232 V HA 0.564 4.777 4.120 0.156 0.000 0.299 232 V C 0.048 176.040 176.094 -0.170 0.000 1.035 232 V CA -0.499 61.560 62.300 -0.401 0.000 0.889 232 V CB 1.909 33.483 31.823 -0.415 0.000 0.988 232 V HN 0.469 nan 8.190 nan 0.000 0.440 233 S N 4.350 120.012 115.700 -0.064 0.000 2.614 233 S HA 0.608 5.171 4.470 0.156 0.000 0.288 233 S C -0.849 173.765 174.600 0.023 0.000 1.137 233 S CA -0.431 57.760 58.200 -0.014 0.000 0.992 233 S CB 1.659 64.857 63.200 -0.004 0.000 1.026 233 S HN 0.661 nan 8.310 nan 0.000 0.486 234 L N 4.867 126.110 121.223 0.033 0.000 2.272 234 L HA 0.589 5.022 4.340 0.156 0.000 0.289 234 L C -1.345 175.552 176.870 0.045 0.000 1.032 234 L CA -0.480 54.388 54.840 0.046 0.000 0.810 234 L CB 0.356 42.450 42.059 0.057 0.000 1.205 234 L HN 0.524 nan 8.230 nan 0.000 0.422 235 L N 4.045 125.296 121.223 0.046 0.000 2.346 235 L HA 0.533 4.967 4.340 0.156 0.000 0.276 235 L C 0.028 176.912 176.870 0.024 0.000 1.006 235 L CA -0.631 54.245 54.840 0.060 0.000 0.817 235 L CB 2.063 44.187 42.059 0.108 0.000 1.272 235 L HN 0.553 nan 8.230 nan 0.000 0.421 236 T N 1.320 115.880 114.554 0.010 0.000 2.794 236 T HA 0.730 5.174 4.350 0.156 0.000 0.280 236 T C -0.450 174.187 174.700 -0.105 0.000 0.987 236 T CA -0.579 61.499 62.100 -0.038 0.000 0.993 236 T CB 1.181 70.035 68.868 -0.024 0.000 0.939 236 T HN 0.369 nan 8.240 nan 0.000 0.449 237 I N 2.560 123.013 120.570 -0.194 0.000 2.569 237 I HA 0.530 4.793 4.170 0.156 0.000 0.296 237 I C -0.735 175.220 176.117 -0.269 0.000 1.028 237 I CA -0.783 60.279 61.300 -0.396 0.000 1.082 237 I CB 2.147 39.815 38.000 -0.553 0.000 1.264 237 I HN 0.649 nan 8.210 nan 0.000 0.429 238 D N 5.774 126.010 120.400 -0.274 0.000 2.584 238 D HA 0.131 4.865 4.640 0.156 0.000 0.238 238 D C -0.715 175.508 176.300 -0.128 0.000 1.302 238 D CA -0.164 53.745 54.000 -0.151 0.000 0.884 238 D CB 0.362 41.104 40.800 -0.097 0.000 1.456 238 D HN 0.542 nan 8.370 nan 0.000 0.528 239 N N 1.597 120.225 118.700 -0.121 0.000 2.738 239 N HA -0.178 4.655 4.740 0.156 0.000 0.249 239 N C 0.966 176.458 175.510 -0.030 0.000 1.047 239 N CA 1.531 54.545 53.050 -0.061 0.000 0.707 239 N CB -1.192 37.275 38.487 -0.033 0.000 0.937 239 N HN 0.813 nan 8.380 nan 0.000 0.545 240 G N -2.809 105.961 108.800 -0.051 0.000 2.176 240 G HA2 -0.299 3.754 3.960 0.156 0.000 0.253 240 G HA3 -0.299 3.754 3.960 0.156 0.000 0.253 240 G C -0.041 174.956 174.900 0.162 0.000 0.979 240 G CA 0.208 45.373 45.100 0.108 0.000 0.641 240 G HN 0.504 nan 8.290 nan 0.000 0.530 241 V N 1.796 121.710 119.914 -0.001 0.000 2.318 241 V HA 0.618 4.831 4.120 0.156 0.000 0.271 241 V C -0.142 175.930 176.094 -0.037 0.000 1.030 241 V CA -0.535 61.795 62.300 0.050 0.000 0.844 241 V CB 0.494 32.323 31.823 0.010 0.000 1.015 241 V HN 0.215 nan 8.190 nan 0.000 0.460 242 F N 3.154 123.107 119.950 0.005 0.000 2.420 242 F HA 0.541 5.163 4.527 0.158 0.000 0.342 242 F C 0.465 176.269 175.800 0.006 0.000 1.113 242 F CA -0.553 57.450 58.000 0.005 0.000 1.059 242 F CB 1.412 40.415 39.000 0.005 0.000 1.128 242 F HN 0.423 nan 8.300 nan 0.000 0.475 243 E N 2.420 122.708 120.200 0.147 0.000 2.224 243 E HA 0.459 4.902 4.350 0.156 0.000 0.265 243 E C -1.615 175.040 176.600 0.091 0.000 0.878 243 E CA -0.688 55.771 56.400 0.099 0.000 0.759 243 E CB 1.777 31.508 29.700 0.052 0.000 1.164 243 E HN 0.402 nan 8.360 nan 0.000 0.414 244 V N 5.846 125.808 119.914 0.081 0.000 2.370 244 V HA 0.020 4.234 4.120 0.156 0.000 0.257 244 V C 1.175 177.298 176.094 0.049 0.000 1.064 244 V CA -0.066 62.272 62.300 0.063 0.000 0.975 244 V CB 0.667 32.520 31.823 0.051 0.000 1.067 244 V HN 0.675 nan 8.190 nan 0.000 0.485 245 V N 3.899 123.840 119.914 0.044 0.000 2.302 245 V HA 0.178 4.391 4.120 0.156 0.000 0.243 245 V C 1.047 177.162 176.094 0.035 0.000 1.036 245 V CA 1.729 64.052 62.300 0.037 0.000 1.020 245 V CB -0.178 31.666 31.823 0.034 0.000 0.657 245 V HN 0.902 nan 8.190 nan 0.000 0.453 246 A N -0.488 122.353 122.820 0.034 0.000 2.572 246 A HA 0.732 5.146 4.320 0.156 0.000 0.295 246 A C -0.352 177.244 177.584 0.021 0.000 1.072 246 A CA 0.194 52.248 52.037 0.029 0.000 0.691 246 A CB 1.844 20.861 19.000 0.028 0.000 1.291 246 A HN 0.334 nan 8.150 nan 0.000 0.404 247 T N -0.423 114.139 114.554 0.014 0.000 2.903 247 T HA 0.815 5.258 4.350 0.156 0.000 0.299 247 T C -0.745 173.932 174.700 -0.038 0.000 1.093 247 T CA -0.664 61.435 62.100 -0.002 0.000 1.002 247 T CB 2.006 70.903 68.868 0.047 0.000 1.127 247 T HN 0.875 nan 8.240 nan 0.000 0.488 248 N N -0.737 117.903 118.700 -0.101 0.000 3.387 248 N HA 0.657 5.491 4.740 0.156 0.000 0.294 248 N C -0.665 174.677 175.510 -0.281 0.000 1.519 248 N CA 0.321 53.283 53.050 -0.148 0.000 0.875 248 N CB 1.435 39.854 38.487 -0.113 0.000 1.657 248 N HN 1.399 nan 8.380 nan 0.000 0.527 249 G N 0.107 108.737 108.800 -0.284 0.000 2.339 249 G HA2 0.105 4.158 3.960 0.156 0.000 0.275 249 G HA3 0.105 4.158 3.960 0.156 0.000 0.275 249 G C -2.450 172.370 174.900 -0.134 0.000 1.323 249 G CA -0.582 44.268 45.100 -0.417 0.000 0.927 249 G HN 0.469 nan 8.290 nan 0.000 0.486 250 D N 0.887 121.281 120.400 -0.010 0.000 2.505 250 D HA 0.418 5.152 4.640 0.156 0.000 0.250 250 D C 1.542 177.874 176.300 0.052 0.000 1.164 250 D CA 0.306 54.359 54.000 0.089 0.000 0.870 250 D CB 1.617 42.541 40.800 0.208 0.000 1.160 250 D HN 0.618 nan 8.370 nan 0.000 0.549 251 T N -0.773 113.784 114.554 0.004 0.000 2.881 251 T HA -0.191 4.252 4.350 0.156 0.000 0.270 251 T C 0.844 175.400 174.700 -0.241 0.000 1.068 251 T CA 1.192 63.226 62.100 -0.111 0.000 1.131 251 T CB -0.169 68.633 68.868 -0.111 0.000 0.871 251 T HN 0.377 nan 8.240 nan 0.000 0.479 252 H N -0.342 118.732 119.070 0.006 0.000 2.567 252 H HA 0.578 5.236 4.556 0.170 0.000 0.267 252 H C -0.703 174.607 175.328 -0.031 0.000 1.148 252 H CA -0.784 55.258 56.048 -0.011 0.000 1.031 252 H CB 0.330 30.066 29.762 -0.043 0.000 1.691 252 H HN 0.231 nan 8.280 nan 0.000 0.588 253 L N 0.998 122.264 121.223 0.070 0.000 2.296 253 L HA 0.732 5.165 4.340 0.156 0.000 0.286 253 L C 0.313 177.145 176.870 -0.063 0.000 1.023 253 L CA -0.003 54.838 54.840 0.001 0.000 0.812 253 L CB 0.885 42.983 42.059 0.066 0.000 1.223 253 L HN 0.271 nan 8.230 nan 0.000 0.421 254 G N 2.132 110.780 108.800 -0.253 0.000 2.619 254 G HA2 0.403 4.456 3.960 0.156 0.000 0.305 254 G HA3 0.403 4.456 3.960 0.156 0.000 0.305 254 G C 0.334 174.837 174.900 -0.663 0.000 1.330 254 G CA -0.157 44.761 45.100 -0.303 0.000 0.789 254 G HN 0.782 nan 8.290 nan 0.000 0.487 255 G N -0.424 108.184 108.800 -0.320 0.000 2.475 255 G HA2 -0.150 3.904 3.960 0.156 0.000 0.220 255 G HA3 -0.150 3.904 3.960 0.156 0.000 0.220 255 G C 1.253 176.075 174.900 -0.130 0.000 1.125 255 G CA 1.724 46.736 45.100 -0.148 0.000 0.755 255 G HN 0.674 nan 8.290 nan 0.000 0.565 256 E N 0.428 120.554 120.200 -0.122 0.000 2.118 256 E HA -0.109 4.335 4.350 0.156 0.000 0.195 256 E C 2.036 178.580 176.600 -0.093 0.000 0.992 256 E CA 1.155 57.519 56.400 -0.061 0.000 0.804 256 E CB -0.027 29.645 29.700 -0.046 0.000 0.741 256 E HN 0.449 nan 8.360 nan 0.000 0.458 257 D N -0.005 120.247 120.400 -0.246 0.000 2.149 257 D HA -0.111 4.622 4.640 0.156 0.000 0.201 257 D C 1.739 178.009 176.300 -0.050 0.000 0.972 257 D CA 0.831 54.714 54.000 -0.194 0.000 0.835 257 D CB -0.067 40.569 40.800 -0.274 0.000 0.966 257 D HN 0.170 nan 8.370 nan 0.000 0.476 258 F N 2.023 122.016 119.950 0.072 0.000 2.171 258 F HA -0.095 4.531 4.527 0.164 0.000 0.300 258 F C 2.130 178.029 175.800 0.165 0.000 1.090 258 F CA 0.482 58.530 58.000 0.081 0.000 1.293 258 F CB -1.065 38.087 39.000 0.253 0.000 1.013 258 F HN -0.163 nan 8.300 nan 0.000 0.486 259 D N -0.085 120.489 120.400 0.291 0.000 2.144 259 D HA -0.188 4.545 4.640 0.156 0.000 0.199 259 D C 2.214 178.610 176.300 0.160 0.000 0.984 259 D CA 1.321 55.457 54.000 0.225 0.000 0.834 259 D CB -0.464 40.420 40.800 0.140 0.000 0.955 259 D HN 0.282 nan 8.370 nan 0.000 0.465 260 Q N 0.624 120.484 119.800 0.099 0.000 2.079 260 Q HA -0.083 4.351 4.340 0.156 0.000 0.200 260 Q C 1.911 177.948 176.000 0.061 0.000 0.974 260 Q CA 1.254 57.093 55.803 0.061 0.000 0.840 260 Q CB 0.017 28.765 28.738 0.016 0.000 0.898 260 Q HN -0.049 nan 8.270 nan 0.000 0.430 261 R N -0.234 120.295 120.500 0.049 0.000 2.103 261 R HA -0.097 4.336 4.340 0.156 0.000 0.242 261 R C 2.256 178.581 176.300 0.041 0.000 1.142 261 R CA 1.524 57.630 56.100 0.010 0.000 0.960 261 R CB -1.193 29.067 30.300 -0.066 0.000 0.858 261 R HN 0.299 nan 8.270 nan 0.000 0.439 262 V N 1.123 121.101 119.914 0.107 0.000 2.453 262 V HA -0.197 4.017 4.120 0.156 0.000 0.247 262 V C 2.517 178.739 176.094 0.214 0.000 1.048 262 V CA 1.249 63.643 62.300 0.156 0.000 1.049 262 V CB -0.374 31.630 31.823 0.300 0.000 0.672 262 V HN 0.181 nan 8.190 nan 0.000 0.457 263 M N -0.663 119.051 119.600 0.191 0.000 2.080 263 M HA -0.148 4.426 4.480 0.156 0.000 0.260 263 M C 2.306 178.697 176.300 0.153 0.000 1.068 263 M CA 1.681 57.087 55.300 0.177 0.000 1.109 263 M CB -1.131 31.532 32.600 0.107 0.000 1.342 263 M HN 0.309 nan 8.290 nan 0.000 0.405 264 E N -0.505 119.758 120.200 0.104 0.000 2.058 264 E HA -0.239 4.205 4.350 0.156 0.000 0.194 264 E C 1.905 178.556 176.600 0.086 0.000 0.997 264 E CA 1.604 58.051 56.400 0.079 0.000 0.801 264 E CB -0.786 28.945 29.700 0.051 0.000 0.746 264 E HN 0.603 nan 8.360 nan 0.000 0.450 265 H N -0.489 118.554 119.070 -0.044 0.000 2.319 265 H HA -0.145 4.504 4.556 0.155 0.000 0.297 265 H C 1.784 177.070 175.328 -0.070 0.000 1.097 265 H CA 1.897 57.862 56.048 -0.138 0.000 1.285 265 H CB -0.316 29.254 29.762 -0.320 0.000 1.368 265 H HN 0.062 nan 8.280 nan 0.000 0.495 266 F N -0.331 119.641 119.950 0.037 0.000 2.293 266 F HA 0.048 4.667 4.527 0.153 0.000 0.297 266 F C 2.430 178.300 175.800 0.117 0.000 1.089 266 F CA 0.636 58.668 58.000 0.052 0.000 1.377 266 F CB -0.402 38.707 39.000 0.181 0.000 1.051 266 F HN 0.176 nan 8.300 nan 0.000 0.511 267 I N 0.687 121.409 120.570 0.254 0.000 2.179 267 I HA -0.340 3.923 4.170 0.156 0.000 0.242 267 I C 2.479 178.702 176.117 0.177 0.000 1.088 267 I CA 1.735 63.153 61.300 0.197 0.000 1.357 267 I CB -0.516 37.550 38.000 0.110 0.000 1.051 267 I HN 0.113 nan 8.210 nan 0.000 0.409 268 K N 0.786 121.243 120.400 0.095 0.000 2.217 268 K HA -0.146 4.268 4.320 0.156 0.000 0.202 268 K C 2.138 178.764 176.600 0.044 0.000 1.051 268 K CA 1.030 57.351 56.287 0.057 0.000 0.952 268 K CB -0.410 32.105 32.500 0.024 0.000 0.736 268 K HN 0.148 nan 8.250 nan 0.000 0.453 269 L N 0.805 122.035 121.223 0.011 0.000 2.083 269 L HA -0.108 4.326 4.340 0.156 0.000 0.209 269 L C 2.216 179.164 176.870 0.131 0.000 1.083 269 L CA 1.520 56.370 54.840 0.015 0.000 0.752 269 L CB -0.563 41.463 42.059 -0.056 0.000 0.899 269 L HN 0.239 nan 8.230 nan 0.000 0.433 270 Y N 0.030 120.404 120.300 0.122 0.000 2.163 270 Y HA -0.301 4.343 4.550 0.157 0.000 0.288 270 Y C 2.724 178.673 175.900 0.081 0.000 1.136 270 Y CA 2.138 60.327 58.100 0.148 0.000 1.147 270 Y CB 0.005 38.640 38.460 0.292 0.000 0.987 270 Y HN 0.159 nan 8.280 nan 0.000 0.509 271 K N 0.762 121.254 120.400 0.153 0.000 2.015 271 K HA -0.329 4.084 4.320 0.156 0.000 0.216 271 K C 2.263 178.855 176.600 -0.014 0.000 1.052 271 K CA 2.383 58.700 56.287 0.050 0.000 0.937 271 K CB -0.331 32.205 32.500 0.060 0.000 0.719 271 K HN 0.216 nan 8.250 nan 0.000 0.446 272 K N 0.269 120.666 120.400 -0.005 0.000 2.127 272 K HA -0.215 4.198 4.320 0.156 0.000 0.208 272 K C 1.614 178.181 176.600 -0.055 0.000 1.047 272 K CA 1.793 58.067 56.287 -0.023 0.000 0.927 272 K CB 0.088 32.579 32.500 -0.015 0.000 0.716 272 K HN 0.102 nan 8.250 nan 0.000 0.450 273 K N -0.727 119.612 120.400 -0.101 0.000 2.141 273 K HA -0.014 4.400 4.320 0.156 0.000 0.202 273 K C 2.138 178.641 176.600 -0.162 0.000 1.045 273 K CA 1.613 57.821 56.287 -0.131 0.000 0.971 273 K CB 0.088 32.489 32.500 -0.166 0.000 0.795 273 K HN 0.372 nan 8.250 nan 0.000 0.459 274 T N -2.796 111.604 114.554 -0.256 0.000 3.040 274 T HA 0.218 4.661 4.350 0.156 0.000 0.250 274 T C 1.448 176.085 174.700 -0.105 0.000 1.058 274 T CA 0.676 62.636 62.100 -0.233 0.000 0.988 274 T CB 0.489 69.083 68.868 -0.455 0.000 0.993 274 T HN 0.355 nan 8.240 nan 0.000 0.519 275 G N 1.763 110.517 108.800 -0.077 0.000 2.212 275 G HA2 -0.268 3.785 3.960 0.156 0.000 0.266 275 G HA3 -0.268 3.785 3.960 0.156 0.000 0.266 275 G C -0.011 174.901 174.900 0.020 0.000 0.978 275 G CA 0.292 45.382 45.100 -0.016 0.000 0.632 275 G HN 0.660 nan 8.290 nan 0.000 0.537 276 K N 0.875 121.288 120.400 0.023 0.000 2.201 276 K HA 0.452 4.866 4.320 0.156 0.000 0.278 276 K C -0.825 175.799 176.600 0.041 0.000 1.027 276 K CA -0.404 55.933 56.287 0.083 0.000 0.909 276 K CB 1.407 34.035 32.500 0.215 0.000 1.062 276 K HN 0.304 nan 8.250 nan 0.000 0.465 277 D N 1.982 122.362 120.400 -0.034 0.000 2.280 277 D HA 0.107 4.840 4.640 0.156 0.000 0.236 277 D C 0.604 176.748 176.300 -0.260 0.000 1.082 277 D CA -0.782 53.177 54.000 -0.069 0.000 0.834 277 D CB 1.266 42.059 40.800 -0.012 0.000 1.100 277 D HN 0.260 nan 8.370 nan 0.000 0.486 278 V N 1.701 121.442 119.914 -0.289 0.000 3.621 278 V HA 0.231 4.445 4.120 0.156 0.000 0.285 278 V C 1.799 177.788 176.094 -0.174 0.000 1.346 278 V CA 0.084 62.118 62.300 -0.443 0.000 1.104 278 V CB -0.402 31.111 31.823 -0.517 0.000 0.913 278 V HN 0.461 nan 8.190 nan 0.000 0.432 279 R N 1.682 122.134 120.500 -0.081 0.000 2.105 279 R HA -0.076 4.358 4.340 0.156 0.000 0.239 279 R C 2.425 178.720 176.300 -0.009 0.000 1.135 279 R CA 2.188 58.272 56.100 -0.026 0.000 0.967 279 R CB -0.558 29.741 30.300 -0.003 0.000 0.861 279 R HN 0.627 nan 8.270 nan 0.000 0.442 280 K N 1.241 121.643 120.400 0.002 0.000 2.459 280 K HA -0.046 4.368 4.320 0.156 0.000 0.193 280 K C 0.362 176.981 176.600 0.032 0.000 1.030 280 K CA 0.993 57.294 56.287 0.024 0.000 1.026 280 K CB -0.147 32.374 32.500 0.036 0.000 0.809 280 K HN 0.069 nan 8.250 nan 0.000 0.504 281 D N 0.776 121.192 120.400 0.026 0.000 2.456 281 D HA 0.128 4.861 4.640 0.156 0.000 0.219 281 D C 0.024 176.320 176.300 -0.006 0.000 1.126 281 D CA -0.557 53.464 54.000 0.036 0.000 0.890 281 D CB 0.358 41.228 40.800 0.116 0.000 1.025 281 D HN 0.096 nan 8.370 nan 0.000 0.511 282 N N 2.844 121.548 118.700 0.006 0.000 2.223 282 N HA -0.137 4.697 4.740 0.156 0.000 0.185 282 N C 1.420 176.927 175.510 -0.006 0.000 1.016 282 N CA 0.682 53.735 53.050 0.006 0.000 0.863 282 N CB 0.150 38.650 38.487 0.022 0.000 0.983 282 N HN 0.315 nan 8.380 nan 0.000 0.429 283 R N 0.986 121.478 120.500 -0.013 0.000 2.075 283 R HA 0.110 4.544 4.340 0.156 0.000 0.232 283 R C 2.142 178.411 176.300 -0.052 0.000 1.126 283 R CA 1.236 57.322 56.100 -0.023 0.000 0.963 283 R CB -0.894 29.392 30.300 -0.024 0.000 0.858 283 R HN 0.227 nan 8.270 nan 0.000 0.435 284 A N -0.114 122.636 122.820 -0.118 0.000 1.855 284 A HA -0.102 4.312 4.320 0.156 0.000 0.215 284 A C 2.301 179.831 177.584 -0.090 0.000 1.191 284 A CA 1.628 53.495 52.037 -0.283 0.000 0.613 284 A CB -0.884 17.744 19.000 -0.620 0.000 0.829 284 A HN 0.094 nan 8.150 nan 0.000 0.442 285 V N 1.177 121.049 119.914 -0.071 0.000 2.278 285 V HA -0.375 3.839 4.120 0.156 0.000 0.251 285 V C 2.847 178.946 176.094 0.007 0.000 1.062 285 V CA 2.668 64.961 62.300 -0.012 0.000 1.038 285 V CB -1.057 30.760 31.823 -0.010 0.000 0.646 285 V HN 0.933 nan 8.190 nan 0.000 0.447 286 Q N 0.223 120.023 119.800 0.001 0.000 2.311 286 Q HA -0.100 4.333 4.340 0.156 0.000 0.203 286 Q C 1.866 177.864 176.000 -0.003 0.000 0.954 286 Q CA 1.374 57.176 55.803 -0.001 0.000 0.885 286 Q CB -0.480 28.257 28.738 -0.002 0.000 0.963 286 Q HN 0.501 nan 8.270 nan 0.000 0.471 287 K N -0.018 120.392 120.400 0.015 0.000 2.148 287 K HA -0.053 4.360 4.320 0.156 0.000 0.204 287 K C 1.743 178.326 176.600 -0.027 0.000 1.050 287 K CA 1.064 57.362 56.287 0.019 0.000 0.942 287 K CB -0.104 32.444 32.500 0.080 0.000 0.724 287 K HN 0.188 nan 8.250 nan 0.000 0.446 288 L N 1.374 122.585 121.223 -0.019 0.000 2.044 288 L HA -0.071 4.362 4.340 0.156 0.000 0.205 288 L C 2.366 179.171 176.870 -0.108 0.000 1.075 288 L CA 1.494 56.234 54.840 -0.166 0.000 0.747 288 L CB -0.411 41.552 42.059 -0.160 0.000 0.903 288 L HN 0.000 nan 8.230 nan 0.000 0.435 289 R N -0.415 120.063 120.500 -0.038 0.000 2.096 289 R HA -0.240 4.194 4.340 0.156 0.000 0.240 289 R C 2.580 178.871 176.300 -0.015 0.000 1.139 289 R CA 1.941 58.036 56.100 -0.008 0.000 0.952 289 R CB -0.447 29.853 30.300 -0.000 0.000 0.854 289 R HN 0.376 nan 8.270 nan 0.000 0.436 290 R N 0.189 120.671 120.500 -0.029 0.000 2.091 290 R HA -0.144 4.290 4.340 0.156 0.000 0.238 290 R C 1.598 177.876 176.300 -0.037 0.000 1.136 290 R CA 1.852 57.934 56.100 -0.030 0.000 0.959 290 R CB -0.081 30.200 30.300 -0.032 0.000 0.856 290 R HN 0.316 nan 8.270 nan 0.000 0.437 291 E N 0.071 120.231 120.200 -0.066 0.000 2.216 291 E HA -0.079 4.365 4.350 0.156 0.000 0.192 291 E C 2.101 178.668 176.600 -0.055 0.000 0.988 291 E CA 0.681 57.035 56.400 -0.078 0.000 0.834 291 E CB -0.050 29.569 29.700 -0.136 0.000 0.772 291 E HN 0.198 nan 8.360 nan 0.000 0.479 292 V N 1.579 121.472 119.914 -0.036 0.000 2.307 292 V HA -0.247 3.967 4.120 0.156 0.000 0.245 292 V C 2.504 178.622 176.094 0.041 0.000 1.045 292 V CA 2.006 64.330 62.300 0.040 0.000 1.024 292 V CB -0.402 31.483 31.823 0.103 0.000 0.651 292 V HN 0.199 nan 8.190 nan 0.000 0.449 293 E N 1.443 121.662 120.200 0.032 0.000 2.049 293 E HA -0.249 4.195 4.350 0.156 0.000 0.198 293 E C 2.238 178.840 176.600 0.003 0.000 1.007 293 E CA 2.643 59.063 56.400 0.034 0.000 0.809 293 E CB -0.471 29.247 29.700 0.031 0.000 0.749 293 E HN 0.505 nan 8.360 nan 0.000 0.450 294 K N 0.508 120.901 120.400 -0.012 0.000 2.063 294 K HA -0.008 4.406 4.320 0.156 0.000 0.208 294 K C 2.377 178.952 176.600 -0.042 0.000 1.048 294 K CA 1.944 58.217 56.287 -0.025 0.000 0.928 294 K CB -1.419 31.065 32.500 -0.026 0.000 0.713 294 K HN 0.383 nan 8.250 nan 0.000 0.442 295 A N 1.321 124.116 122.820 -0.041 0.000 1.877 295 A HA -0.194 4.220 4.320 0.156 0.000 0.216 295 A C 2.336 179.834 177.584 -0.144 0.000 1.186 295 A CA 2.404 54.406 52.037 -0.058 0.000 0.620 295 A CB -0.458 18.535 19.000 -0.011 0.000 0.822 295 A HN 0.666 nan 8.150 nan 0.000 0.443 296 K N -0.335 119.956 120.400 -0.183 0.000 2.032 296 K HA -0.221 4.192 4.320 0.156 0.000 0.209 296 K C 2.237 178.682 176.600 -0.257 0.000 1.048 296 K CA 1.701 57.756 56.287 -0.388 0.000 0.927 296 K CB -0.254 32.125 32.500 -0.201 0.000 0.712 296 K HN 0.447 nan 8.250 nan 0.000 0.441 297 R N 0.099 120.529 120.500 -0.116 0.000 2.080 297 R HA -0.129 4.304 4.340 0.156 0.000 0.236 297 R C 2.519 178.764 176.300 -0.091 0.000 1.137 297 R CA 1.542 57.598 56.100 -0.073 0.000 0.943 297 R CB -0.540 29.737 30.300 -0.038 0.000 0.846 297 R HN 0.335 nan 8.270 nan 0.000 0.431 298 A N 1.199 123.964 122.820 -0.091 0.000 1.940 298 A HA -0.123 4.290 4.320 0.156 0.000 0.219 298 A C 2.080 179.600 177.584 -0.106 0.000 1.176 298 A CA 1.212 53.202 52.037 -0.079 0.000 0.631 298 A CB -0.570 18.395 19.000 -0.059 0.000 0.814 298 A HN 0.217 nan 8.150 nan 0.000 0.446 299 L N 0.066 121.187 121.223 -0.170 0.000 2.633 299 L HA -0.061 4.372 4.340 0.156 0.000 0.235 299 L C 2.093 178.852 176.870 -0.186 0.000 1.163 299 L CA 0.583 55.302 54.840 -0.202 0.000 0.859 299 L CB -0.245 41.631 42.059 -0.304 0.000 0.973 299 L HN 0.274 nan 8.230 nan 0.000 0.451 300 S N -0.723 114.890 115.700 -0.146 0.000 2.522 300 S HA -0.044 4.519 4.470 0.156 0.000 0.227 300 S C 1.492 176.039 174.600 -0.089 0.000 0.986 300 S CA 1.087 59.227 58.200 -0.100 0.000 0.929 300 S CB 0.087 63.248 63.200 -0.066 0.000 0.769 300 S HN 0.611 nan 8.310 nan 0.000 0.529 301 S N -0.261 115.388 115.700 -0.084 0.000 3.053 301 S HA 0.388 4.952 4.470 0.156 0.000 0.255 301 S C -0.255 174.326 174.600 -0.030 0.000 0.976 301 S CA -0.731 57.437 58.200 -0.053 0.000 1.159 301 S CB 0.361 63.543 63.200 -0.030 0.000 1.110 301 S HN 0.315 nan 8.310 nan 0.000 0.633 302 Q N -0.214 119.549 119.800 -0.062 0.000 2.511 302 Q HA 0.466 4.899 4.340 0.156 0.000 0.289 302 Q C -0.946 175.010 176.000 -0.072 0.000 1.021 302 Q CA -0.863 54.947 55.803 0.011 0.000 0.785 302 Q CB 0.954 29.701 28.738 0.015 0.000 1.472 302 Q HN 0.319 nan 8.270 nan 0.000 0.411 303 H N -0.423 118.649 119.070 0.004 0.000 2.551 303 H HA 0.098 4.749 4.556 0.158 0.000 0.271 303 H C -0.434 174.908 175.328 0.023 0.000 0.984 303 H CA 0.387 56.445 56.048 0.017 0.000 1.164 303 H CB 0.706 30.479 29.762 0.018 0.000 1.437 303 H HN 0.412 nan 8.280 nan 0.000 0.550 304 Q N -0.624 119.234 119.800 0.095 0.000 2.435 304 Q HA 0.750 5.183 4.340 0.156 0.000 0.282 304 Q C -1.732 174.290 176.000 0.037 0.000 1.020 304 Q CA -1.460 54.384 55.803 0.069 0.000 0.820 304 Q CB 2.449 31.234 28.738 0.078 0.000 1.436 304 Q HN 0.054 nan 8.270 nan 0.000 0.395 305 A N 2.028 124.870 122.820 0.036 0.000 2.398 305 A HA 0.653 5.067 4.320 0.156 0.000 0.301 305 A C -1.076 176.526 177.584 0.031 0.000 1.041 305 A CA -0.937 51.111 52.037 0.018 0.000 0.711 305 A CB 1.419 20.415 19.000 -0.006 0.000 1.240 305 A HN 0.688 nan 8.150 nan 0.000 0.420 306 R N 2.305 122.814 120.500 0.016 0.000 2.248 306 R HA 0.347 4.780 4.340 0.156 0.000 0.328 306 R C -0.850 175.448 176.300 -0.003 0.000 1.067 306 R CA 0.050 56.155 56.100 0.009 0.000 0.924 306 R CB 0.494 30.796 30.300 0.002 0.000 1.013 306 R HN 0.615 nan 8.270 nan 0.000 0.454 307 I N 3.358 123.923 120.570 -0.009 0.000 2.291 307 I HA 0.148 4.412 4.170 0.156 0.000 0.290 307 I C 0.056 176.199 176.117 0.043 0.000 1.050 307 I CA 0.032 61.320 61.300 -0.020 0.000 1.245 307 I CB 0.659 38.608 38.000 -0.085 0.000 1.405 307 I HN 0.477 nan 8.210 nan 0.000 0.478 308 E N 6.912 127.122 120.200 0.017 0.000 2.210 308 E HA 0.661 5.104 4.350 0.156 0.000 0.266 308 E C -1.105 175.502 176.600 0.013 0.000 0.883 308 E CA -0.621 55.803 56.400 0.039 0.000 0.761 308 E CB 2.832 32.540 29.700 0.013 0.000 1.156 308 E HN 0.446 nan 8.360 nan 0.000 0.412 309 I N 2.293 122.883 120.570 0.033 0.000 2.534 309 I HA 0.226 4.489 4.170 0.156 0.000 0.288 309 I C -0.206 175.973 176.117 0.104 0.000 1.077 309 I CA -0.836 60.480 61.300 0.027 0.000 1.051 309 I CB 1.831 39.801 38.000 -0.049 0.000 1.234 309 I HN 0.264 nan 8.210 nan 0.000 0.425 310 E N 3.763 124.020 120.200 0.095 0.000 2.283 310 E HA 0.245 4.688 4.350 0.156 0.000 0.278 310 E C -0.036 176.645 176.600 0.136 0.000 1.027 310 E CA -0.166 56.297 56.400 0.106 0.000 0.843 310 E CB 1.349 31.089 29.700 0.067 0.000 1.062 310 E HN 0.661 nan 8.360 nan 0.000 0.401 311 S N 1.829 117.618 115.700 0.148 0.000 3.484 311 S HA -0.237 4.327 4.470 0.156 0.000 0.384 311 S C 0.382 175.092 174.600 0.184 0.000 0.932 311 S CA 0.628 58.912 58.200 0.140 0.000 1.293 311 S CB -1.604 61.640 63.200 0.074 0.000 0.919 311 S HN 0.664 nan 8.310 nan 0.000 0.540 312 F N 0.542 120.546 119.950 0.091 0.000 2.149 312 F HA 0.228 4.847 4.527 0.154 0.000 0.294 312 F C 0.684 176.570 175.800 0.143 0.000 1.095 312 F CA 0.869 58.911 58.000 0.070 0.000 1.276 312 F CB 0.267 39.305 39.000 0.063 0.000 1.023 312 F HN 0.496 nan 8.300 nan 0.000 0.480 313 Y N 1.268 121.505 120.300 -0.105 0.000 2.358 313 Y HA 0.217 4.860 4.550 0.156 0.000 0.324 313 Y C -0.158 175.744 175.900 0.003 0.000 1.123 313 Y CA -1.694 56.284 58.100 -0.203 0.000 1.067 313 Y CB 0.510 38.772 38.460 -0.329 0.000 1.230 313 Y HN 0.277 nan 8.280 nan 0.000 0.429 314 E N 4.361 124.256 120.200 -0.508 0.000 2.328 314 E HA -0.301 4.143 4.350 0.156 0.000 0.233 314 E C 1.115 177.661 176.600 -0.092 0.000 1.219 314 E CA 1.243 57.443 56.400 -0.333 0.000 0.717 314 E CB -1.223 28.217 29.700 -0.433 0.000 1.210 314 E HN 1.302 nan 8.360 nan 0.000 0.381 315 G N 0.212 108.996 108.800 -0.026 0.000 2.241 315 G HA2 -0.377 3.676 3.960 0.156 0.000 0.244 315 G HA3 -0.377 3.676 3.960 0.156 0.000 0.244 315 G C 0.116 175.076 174.900 0.100 0.000 0.998 315 G CA 0.462 45.581 45.100 0.032 0.000 0.621 315 G HN 0.435 nan 8.290 nan 0.000 0.519 316 E N 1.234 121.535 120.200 0.168 0.000 2.301 316 E HA 0.483 4.926 4.350 0.156 0.000 0.275 316 E C -0.129 176.681 176.600 0.349 0.000 1.030 316 E CA -0.476 56.074 56.400 0.249 0.000 0.852 316 E CB 0.475 30.363 29.700 0.313 0.000 1.060 316 E HN 0.397 nan 8.360 nan 0.000 0.401 317 D N 1.760 122.332 120.400 0.286 0.000 2.383 317 D HA 0.256 4.989 4.640 0.156 0.000 0.248 317 D C -1.099 175.422 176.300 0.368 0.000 1.170 317 D CA 0.007 54.178 54.000 0.284 0.000 0.977 317 D CB 0.587 41.480 40.800 0.155 0.000 1.120 317 D HN 0.271 nan 8.370 nan 0.000 0.481 318 F N 0.323 120.298 119.950 0.042 0.000 2.518 318 F HA 0.510 5.132 4.527 0.158 0.000 0.323 318 F C -0.968 174.741 175.800 -0.152 0.000 1.129 318 F CA -0.431 57.492 58.000 -0.128 0.000 0.920 318 F CB 1.562 40.060 39.000 -0.836 0.000 1.160 318 F HN 0.187 nan 8.300 nan 0.000 0.440 319 S N 5.498 120.861 115.700 -0.560 0.000 2.668 319 S HA 0.613 5.176 4.470 0.156 0.000 0.277 319 S C -1.763 172.526 174.600 -0.519 0.000 1.170 319 S CA -0.446 57.537 58.200 -0.362 0.000 0.994 319 S CB 0.992 64.098 63.200 -0.156 0.000 1.051 319 S HN 0.713 nan 8.310 nan 0.000 0.484 320 E N 2.054 122.028 120.200 -0.377 0.000 2.372 320 E HA 0.344 4.788 4.350 0.156 0.000 0.279 320 E C -1.286 175.286 176.600 -0.047 0.000 0.946 320 E CA -0.678 55.588 56.400 -0.222 0.000 0.769 320 E CB 1.993 31.522 29.700 -0.285 0.000 1.230 320 E HN 0.525 nan 8.360 nan 0.000 0.442 321 T N 1.563 116.150 114.554 0.055 0.000 2.829 321 T HA 0.428 4.872 4.350 0.156 0.000 0.282 321 T C -0.347 174.487 174.700 0.223 0.000 0.990 321 T CA -0.535 61.625 62.100 0.100 0.000 1.028 321 T CB 0.682 69.592 68.868 0.069 0.000 0.951 321 T HN 0.153 nan 8.240 nan 0.000 0.460 322 L N 4.522 125.889 121.223 0.240 0.000 2.282 322 L HA 0.521 4.954 4.340 0.156 0.000 0.288 322 L C 0.648 177.619 176.870 0.167 0.000 1.033 322 L CA -0.205 54.810 54.840 0.292 0.000 0.807 322 L CB 1.021 43.289 42.059 0.347 0.000 1.209 322 L HN 0.820 nan 8.230 nan 0.000 0.423 323 T N 1.031 115.674 114.554 0.149 0.000 2.899 323 T HA 0.309 4.753 4.350 0.156 0.000 0.284 323 T C 1.166 175.941 174.700 0.126 0.000 1.004 323 T CA -0.421 61.751 62.100 0.119 0.000 1.043 323 T CB 0.998 69.929 68.868 0.106 0.000 1.013 323 T HN 0.719 nan 8.240 nan 0.000 0.518 324 R N 0.727 121.288 120.500 0.101 0.000 2.091 324 R HA -0.090 4.343 4.340 0.156 0.000 0.238 324 R C 2.593 178.984 176.300 0.152 0.000 1.136 324 R CA 1.559 57.725 56.100 0.110 0.000 0.959 324 R CB -1.050 29.233 30.300 -0.028 0.000 0.856 324 R HN 0.863 nan 8.270 nan 0.000 0.437 325 A N 1.296 124.184 122.820 0.114 0.000 1.873 325 A HA -0.275 4.138 4.320 0.156 0.000 0.218 325 A C 2.064 179.671 177.584 0.038 0.000 1.193 325 A CA 2.101 54.182 52.037 0.075 0.000 0.629 325 A CB -0.550 18.487 19.000 0.061 0.000 0.826 325 A HN 0.277 nan 8.150 nan 0.000 0.447 326 K N -0.931 119.492 120.400 0.039 0.000 2.097 326 K HA -0.101 4.313 4.320 0.156 0.000 0.205 326 K C 1.589 178.166 176.600 -0.039 0.000 1.050 326 K CA 1.585 57.848 56.287 -0.039 0.000 0.938 326 K CB -0.681 31.790 32.500 -0.048 0.000 0.718 326 K HN 0.386 nan 8.250 nan 0.000 0.442 327 F N 1.744 121.650 119.950 -0.073 0.000 2.134 327 F HA -0.102 4.514 4.527 0.149 0.000 0.299 327 F C 1.575 177.320 175.800 -0.091 0.000 1.097 327 F CA 1.830 59.794 58.000 -0.059 0.000 1.264 327 F CB -0.097 38.912 39.000 0.016 0.000 1.001 327 F HN 0.174 nan 8.300 nan 0.000 0.479 328 E N -0.322 119.810 120.200 -0.113 0.000 2.107 328 E HA -0.205 4.238 4.350 0.156 0.000 0.191 328 E C 2.152 178.584 176.600 -0.279 0.000 0.982 328 E CA 1.028 57.323 56.400 -0.175 0.000 0.809 328 E CB -0.344 29.386 29.700 0.051 0.000 0.756 328 E HN 0.558 nan 8.360 nan 0.000 0.459 329 E N 1.121 121.202 120.200 -0.198 0.000 2.051 329 E HA -0.186 4.257 4.350 0.156 0.000 0.192 329 E C 2.040 178.475 176.600 -0.276 0.000 0.991 329 E CA 0.800 57.083 56.400 -0.196 0.000 0.799 329 E CB 0.019 29.631 29.700 -0.148 0.000 0.748 329 E HN 0.227 nan 8.360 nan 0.000 0.449 330 L N 0.853 121.874 121.223 -0.336 0.000 2.362 330 L HA -0.082 4.352 4.340 0.156 0.000 0.219 330 L C 1.595 178.212 176.870 -0.421 0.000 1.134 330 L CA 0.561 55.194 54.840 -0.343 0.000 0.807 330 L CB -0.110 41.749 42.059 -0.334 0.000 0.927 330 L HN 0.102 nan 8.230 nan 0.000 0.447 331 N N -0.809 117.484 118.700 -0.678 0.000 2.204 331 N HA 0.080 4.913 4.740 0.156 0.000 0.219 331 N C 1.516 176.491 175.510 -0.892 0.000 1.151 331 N CA -0.003 52.472 53.050 -0.958 0.000 0.867 331 N CB 0.609 38.026 38.487 -1.784 0.000 1.043 331 N HN 0.283 nan 8.380 nan 0.000 0.516 332 M N 1.506 120.802 119.600 -0.506 0.000 2.113 332 M HA -0.273 4.300 4.480 0.156 0.000 0.255 332 M C 0.877 177.072 176.300 -0.175 0.000 1.073 332 M CA 2.325 57.461 55.300 -0.274 0.000 1.091 332 M CB 0.036 32.537 32.600 -0.166 0.000 1.309 332 M HN 0.052 nan 8.290 nan 0.000 0.407 333 D N -0.590 119.714 120.400 -0.161 0.000 2.213 333 D HA -0.059 4.674 4.640 0.156 0.000 0.205 333 D C 1.915 178.195 176.300 -0.032 0.000 0.961 333 D CA 0.841 54.800 54.000 -0.069 0.000 0.853 333 D CB -0.595 40.172 40.800 -0.055 0.000 0.967 333 D HN 0.410 nan 8.370 nan 0.000 0.496 334 L N -0.323 120.854 121.223 -0.077 0.000 2.046 334 L HA -0.134 4.299 4.340 0.156 0.000 0.208 334 L C 2.093 179.063 176.870 0.167 0.000 1.077 334 L CA 0.936 55.806 54.840 0.050 0.000 0.747 334 L CB -0.394 41.727 42.059 0.103 0.000 0.896 334 L HN -0.022 nan 8.230 nan 0.000 0.432 335 F N 0.504 120.388 119.950 -0.109 0.000 2.075 335 F HA -0.165 4.453 4.527 0.151 0.000 0.297 335 F C 2.750 178.503 175.800 -0.079 0.000 1.113 335 F CA 1.164 59.063 58.000 -0.168 0.000 1.218 335 F CB -1.045 37.794 39.000 -0.267 0.000 0.984 335 F HN -0.042 nan 8.300 nan 0.000 0.472 336 R N 0.224 120.807 120.500 0.139 0.000 2.105 336 R HA -0.143 4.291 4.340 0.156 0.000 0.239 336 R C 2.247 178.600 176.300 0.089 0.000 1.135 336 R CA 1.610 57.763 56.100 0.088 0.000 0.967 336 R CB -0.589 29.744 30.300 0.056 0.000 0.861 336 R HN 0.338 nan 8.270 nan 0.000 0.442 337 S N -0.289 115.464 115.700 0.088 0.000 2.603 337 S HA -0.082 4.481 4.470 0.156 0.000 0.229 337 S C 1.789 176.461 174.600 0.120 0.000 0.972 337 S CA 1.089 59.345 58.200 0.093 0.000 0.935 337 S CB -0.239 63.010 63.200 0.082 0.000 0.769 337 S HN 0.437 nan 8.310 nan 0.000 0.536 338 T N -0.776 113.834 114.554 0.093 0.000 3.055 338 T HA 0.121 4.564 4.350 0.156 0.000 0.265 338 T C 1.701 176.547 174.700 0.244 0.000 1.111 338 T CA 0.373 62.513 62.100 0.066 0.000 1.118 338 T CB -0.417 68.334 68.868 -0.194 0.000 0.909 338 T HN 0.229 nan 8.240 nan 0.000 0.501 339 M N 1.039 120.724 119.600 0.142 0.000 2.394 339 M HA 0.190 4.763 4.480 0.156 0.000 0.264 339 M C 2.012 178.347 176.300 0.058 0.000 1.073 339 M CA 0.987 56.315 55.300 0.047 0.000 1.111 339 M CB -0.807 31.844 32.600 0.084 0.000 1.401 339 M HN 0.360 nan 8.290 nan 0.000 0.448 340 K N 0.080 120.550 120.400 0.117 0.000 2.057 340 K HA -0.100 4.313 4.320 0.156 0.000 0.206 340 K C -0.624 176.023 176.600 0.079 0.000 1.050 340 K CA 1.197 57.544 56.287 0.100 0.000 0.935 340 K CB -1.141 31.414 32.500 0.092 0.000 0.715 340 K HN 0.198 nan 8.250 nan 0.000 0.439 341 P HA -0.105 nan 4.420 nan 0.000 0.220 341 P C 1.168 178.462 177.300 -0.010 0.000 1.148 341 P CA 0.848 63.958 63.100 0.017 0.000 0.803 341 P CB 0.145 31.811 31.700 -0.057 0.000 0.782 342 V N -0.198 119.718 119.914 0.004 0.000 2.237 342 V HA -0.274 3.939 4.120 0.156 0.000 0.245 342 V C 2.635 178.716 176.094 -0.021 0.000 1.046 342 V CA 1.972 64.234 62.300 -0.064 0.000 1.007 342 V CB -1.369 30.252 31.823 -0.338 0.000 0.638 342 V HN 0.073 nan 8.190 nan 0.000 0.445 343 Q N 0.522 120.334 119.800 0.021 0.000 2.112 343 Q HA -0.272 4.162 4.340 0.156 0.000 0.206 343 Q C 2.100 178.167 176.000 0.112 0.000 0.987 343 Q CA 2.257 58.175 55.803 0.191 0.000 0.858 343 Q CB -0.412 28.461 28.738 0.226 0.000 0.905 343 Q HN 0.538 nan 8.270 nan 0.000 0.420 344 K N -0.669 119.772 120.400 0.068 0.000 2.097 344 K HA -0.083 4.331 4.320 0.156 0.000 0.205 344 K C 1.764 178.389 176.600 0.042 0.000 1.050 344 K CA 1.400 57.715 56.287 0.047 0.000 0.938 344 K CB -0.339 32.177 32.500 0.027 0.000 0.718 344 K HN 0.268 nan 8.250 nan 0.000 0.442 345 V N -1.156 118.781 119.914 0.038 0.000 2.809 345 V HA -0.064 4.149 4.120 0.156 0.000 0.256 345 V C 1.895 178.031 176.094 0.070 0.000 1.080 345 V CA 1.253 63.577 62.300 0.040 0.000 1.102 345 V CB -0.621 31.218 31.823 0.026 0.000 0.705 345 V HN 0.167 nan 8.190 nan 0.000 0.475 346 L N -0.086 121.198 121.223 0.100 0.000 2.131 346 L HA -0.026 4.407 4.340 0.156 0.000 0.206 346 L C 2.751 179.671 176.870 0.083 0.000 1.087 346 L CA 1.720 56.630 54.840 0.116 0.000 0.767 346 L CB -0.676 41.484 42.059 0.169 0.000 0.917 346 L HN 0.284 nan 8.230 nan 0.000 0.441 347 E N 0.514 120.758 120.200 0.073 0.000 2.033 347 E HA -0.249 4.194 4.350 0.156 0.000 0.199 347 E C 1.672 178.298 176.600 0.043 0.000 1.011 347 E CA 1.763 58.194 56.400 0.053 0.000 0.815 347 E CB -0.029 29.699 29.700 0.047 0.000 0.755 347 E HN 0.399 nan 8.360 nan 0.000 0.451 348 D N -0.628 119.796 120.400 0.040 0.000 2.310 348 D HA -0.076 4.657 4.640 0.156 0.000 0.212 348 D C 1.512 177.833 176.300 0.034 0.000 0.965 348 D CA 1.029 55.048 54.000 0.032 0.000 0.879 348 D CB -0.046 40.770 40.800 0.027 0.000 0.921 348 D HN 0.132 nan 8.370 nan 0.000 0.510 349 S N -0.665 115.059 115.700 0.041 0.000 2.554 349 S HA 0.044 4.607 4.470 0.156 0.000 0.226 349 S C 0.020 174.644 174.600 0.038 0.000 0.980 349 S CA -0.432 57.791 58.200 0.039 0.000 0.939 349 S CB 0.358 63.585 63.200 0.044 0.000 0.832 349 S HN -0.072 nan 8.310 nan 0.000 0.486 350 D N 1.164 121.588 120.400 0.039 0.000 2.697 350 D HA -0.109 4.625 4.640 0.156 0.000 0.238 350 D C -0.542 175.782 176.300 0.040 0.000 1.152 350 D CA 0.756 54.777 54.000 0.036 0.000 0.666 350 D CB -1.410 39.407 40.800 0.027 0.000 1.037 350 D HN 0.498 nan 8.370 nan 0.000 0.423 351 L N -0.819 120.436 121.223 0.054 0.000 2.303 351 L HA 0.551 4.985 4.340 0.156 0.000 0.256 351 L C 0.543 177.459 176.870 0.077 0.000 1.034 351 L CA -1.018 53.860 54.840 0.063 0.000 0.832 351 L CB 1.932 44.036 42.059 0.074 0.000 1.403 351 L HN -0.258 nan 8.230 nan 0.000 0.419 352 K N -0.299 120.149 120.400 0.080 0.000 2.295 352 K HA 0.343 4.756 4.320 0.156 0.000 0.239 352 K C 0.398 177.080 176.600 0.137 0.000 0.991 352 K CA -0.869 55.468 56.287 0.083 0.000 0.845 352 K CB 1.999 34.527 32.500 0.047 0.000 1.197 352 K HN 0.452 nan 8.250 nan 0.000 0.441 353 K N -0.241 120.245 120.400 0.142 0.000 2.103 353 K HA -0.176 4.238 4.320 0.156 0.000 0.207 353 K C 1.498 178.257 176.600 0.265 0.000 1.048 353 K CA 2.113 58.572 56.287 0.287 0.000 0.930 353 K CB -0.277 32.292 32.500 0.116 0.000 0.716 353 K HN 0.509 nan 8.250 nan 0.000 0.444 354 S N 1.463 117.243 115.700 0.134 0.000 2.442 354 S HA -0.145 4.419 4.470 0.156 0.000 0.236 354 S C 1.311 175.955 174.600 0.074 0.000 1.007 354 S CA 1.291 59.546 58.200 0.092 0.000 0.965 354 S CB -0.257 62.973 63.200 0.049 0.000 0.773 354 S HN 0.258 nan 8.310 nan 0.000 0.504 355 D N 0.979 121.429 120.400 0.083 0.000 2.363 355 D HA 0.127 4.861 4.640 0.156 0.000 0.220 355 D C 0.091 176.419 176.300 0.047 0.000 0.994 355 D CA 0.376 54.410 54.000 0.058 0.000 0.890 355 D CB -0.020 40.817 40.800 0.061 0.000 0.906 355 D HN 0.362 nan 8.370 nan 0.000 0.530 356 I N 2.011 122.619 120.570 0.062 0.000 2.312 356 I HA 0.018 4.282 4.170 0.156 0.000 0.291 356 I C 1.064 177.131 176.117 -0.083 0.000 1.031 356 I CA -0.134 61.159 61.300 -0.011 0.000 1.293 356 I CB 1.280 39.254 38.000 -0.043 0.000 1.403 356 I HN -0.191 nan 8.210 nan 0.000 0.484 357 D N 4.519 124.870 120.400 -0.082 0.000 2.301 357 D HA 0.033 4.767 4.640 0.156 0.000 0.206 357 D C 0.167 176.396 176.300 -0.118 0.000 0.979 357 D CA 0.780 54.730 54.000 -0.082 0.000 0.874 357 D CB 1.038 41.804 40.800 -0.058 0.000 0.968 357 D HN 0.482 nan 8.370 nan 0.000 0.510 358 E N 0.499 120.609 120.200 -0.151 0.000 2.308 358 E HA 0.431 4.874 4.350 0.156 0.000 0.275 358 E C -0.548 175.903 176.600 -0.248 0.000 0.890 358 E CA -0.515 55.775 56.400 -0.184 0.000 0.754 358 E CB 2.842 32.452 29.700 -0.151 0.000 1.207 358 E HN -0.013 nan 8.360 nan 0.000 0.426 359 I N 1.653 122.045 120.570 -0.297 0.000 2.330 359 I HA 0.287 4.550 4.170 0.156 0.000 0.289 359 I C -0.406 175.556 176.117 -0.257 0.000 1.001 359 I CA -0.944 60.174 61.300 -0.304 0.000 1.193 359 I CB 1.600 39.364 38.000 -0.393 0.000 1.345 359 I HN 0.050 nan 8.210 nan 0.000 0.461 360 V N 7.599 127.391 119.914 -0.203 0.000 2.384 360 V HA 0.390 4.604 4.120 0.156 0.000 0.287 360 V C -0.043 176.012 176.094 -0.065 0.000 1.020 360 V CA -0.517 61.617 62.300 -0.277 0.000 0.850 360 V CB 1.845 33.498 31.823 -0.283 0.000 0.987 360 V HN 0.476 nan 8.190 nan 0.000 0.436 361 L N 6.986 128.181 121.223 -0.047 0.000 2.280 361 L HA 0.709 5.143 4.340 0.156 0.000 0.287 361 L C -0.368 176.589 176.870 0.145 0.000 1.023 361 L CA -0.449 54.448 54.840 0.095 0.000 0.819 361 L CB 1.628 43.694 42.059 0.013 0.000 1.212 361 L HN 0.584 nan 8.230 nan 0.000 0.420 362 V N -0.229 119.803 119.914 0.197 0.000 3.130 362 V HA 1.046 5.260 4.120 0.156 0.000 0.310 362 V C -0.067 176.130 176.094 0.170 0.000 1.158 362 V CA -0.535 61.868 62.300 0.171 0.000 1.029 362 V CB 1.659 33.579 31.823 0.161 0.000 1.057 362 V HN 0.915 nan 8.190 nan 0.000 0.436 363 G N 0.344 109.224 108.800 0.133 0.000 3.209 363 G HA2 0.295 4.349 3.960 0.156 0.000 0.686 363 G HA3 0.295 4.349 3.960 0.156 0.000 0.686 363 G C 0.656 175.631 174.900 0.124 0.000 1.065 363 G CA -0.184 44.995 45.100 0.132 0.000 0.812 363 G HN 2.100 nan 8.290 nan 0.000 0.573 364 G N 0.885 109.745 108.800 0.100 0.000 2.547 364 G HA2 -0.175 3.878 3.960 0.156 0.000 0.221 364 G HA3 -0.175 3.878 3.960 0.156 0.000 0.221 364 G C 2.050 177.016 174.900 0.110 0.000 1.140 364 G CA 2.053 47.200 45.100 0.077 0.000 0.760 364 G HN 1.507 nan 8.290 nan 0.000 0.583 365 S N 0.099 115.898 115.700 0.164 0.000 2.555 365 S HA -0.046 4.518 4.470 0.156 0.000 0.230 365 S C 2.413 177.109 174.600 0.160 0.000 0.978 365 S CA 1.430 59.761 58.200 0.219 0.000 0.934 365 S CB -0.227 63.180 63.200 0.345 0.000 0.766 365 S HN 0.755 nan 8.310 nan 0.000 0.533 366 T N -0.295 114.344 114.554 0.142 0.000 3.160 366 T HA 0.123 4.566 4.350 0.156 0.000 0.257 366 T C 1.355 176.067 174.700 0.020 0.000 1.147 366 T CA 0.173 62.332 62.100 0.098 0.000 1.064 366 T CB -0.218 68.744 68.868 0.157 0.000 0.949 366 T HN 0.262 nan 8.240 nan 0.000 0.526 367 R N 0.379 120.895 120.500 0.027 0.000 2.316 367 R HA 0.272 4.705 4.340 0.156 0.000 0.202 367 R C 0.312 176.591 176.300 -0.035 0.000 1.029 367 R CA 0.242 56.340 56.100 -0.004 0.000 1.018 367 R CB -0.333 29.969 30.300 0.004 0.000 0.888 367 R HN 0.482 nan 8.270 nan 0.000 0.471 368 I N 2.415 122.952 120.570 -0.056 0.000 2.436 368 I HA 0.032 4.296 4.170 0.156 0.000 0.289 368 I C -1.544 174.475 176.117 -0.164 0.000 1.083 368 I CA -1.849 59.387 61.300 -0.106 0.000 1.372 368 I CB 1.189 39.068 38.000 -0.201 0.000 1.408 368 I HN -0.198 nan 8.210 nan 0.000 0.516 369 P HA -0.195 nan 4.420 nan 0.000 0.216 369 P C 1.502 178.714 177.300 -0.146 0.000 1.150 369 P CA 1.064 64.098 63.100 -0.110 0.000 0.837 369 P CB 0.218 31.871 31.700 -0.079 0.000 0.786 370 K N -0.149 120.140 120.400 -0.186 0.000 2.063 370 K HA -0.124 4.290 4.320 0.156 0.000 0.208 370 K C 1.950 178.348 176.600 -0.336 0.000 1.048 370 K CA 1.361 57.514 56.287 -0.224 0.000 0.928 370 K CB -1.136 31.238 32.500 -0.209 0.000 0.713 370 K HN -0.059 nan 8.250 nan 0.000 0.442 371 I N 1.296 121.556 120.570 -0.517 0.000 2.127 371 I HA -0.306 3.957 4.170 0.156 0.000 0.241 371 I C 2.234 178.149 176.117 -0.336 0.000 1.075 371 I CA 1.628 62.652 61.300 -0.459 0.000 1.334 371 I CB -1.243 36.503 38.000 -0.423 0.000 1.040 371 I HN 0.380 nan 8.210 nan 0.000 0.405 372 Q N -0.041 119.602 119.800 -0.261 0.000 2.061 372 Q HA -0.280 4.154 4.340 0.156 0.000 0.204 372 Q C 2.252 178.162 176.000 -0.150 0.000 0.984 372 Q CA 1.837 57.520 55.803 -0.200 0.000 0.846 372 Q CB -0.298 28.360 28.738 -0.133 0.000 0.902 372 Q HN 0.559 nan 8.270 nan 0.000 0.421 373 Q N 0.655 120.379 119.800 -0.127 0.000 2.124 373 Q HA -0.165 4.269 4.340 0.156 0.000 0.202 373 Q C 2.001 177.966 176.000 -0.058 0.000 0.977 373 Q CA 0.995 56.754 55.803 -0.073 0.000 0.850 373 Q CB 0.010 28.715 28.738 -0.056 0.000 0.901 373 Q HN 0.419 nan 8.270 nan 0.000 0.429 374 L N -0.121 121.047 121.223 -0.092 0.000 2.217 374 L HA -0.121 4.312 4.340 0.156 0.000 0.211 374 L C 2.293 179.152 176.870 -0.020 0.000 1.107 374 L CA 0.326 55.138 54.840 -0.047 0.000 0.783 374 L CB -0.093 41.928 42.059 -0.062 0.000 0.919 374 L HN 0.112 nan 8.230 nan 0.000 0.442 375 V N -0.175 119.678 119.914 -0.101 0.000 2.302 375 V HA -0.252 3.961 4.120 0.156 0.000 0.243 375 V C 2.507 178.701 176.094 0.166 0.000 1.036 375 V CA 1.593 63.862 62.300 -0.051 0.000 1.020 375 V CB -0.381 31.266 31.823 -0.293 0.000 0.657 375 V HN 0.390 nan 8.190 nan 0.000 0.453 376 K N 0.429 120.873 120.400 0.074 0.000 2.034 376 K HA -0.328 4.086 4.320 0.156 0.000 0.214 376 K C 2.207 178.886 176.600 0.131 0.000 1.051 376 K CA 2.463 58.811 56.287 0.102 0.000 0.931 376 K CB -0.220 32.296 32.500 0.026 0.000 0.715 376 K HN 0.515 nan 8.250 nan 0.000 0.446 377 E N 0.386 120.635 120.200 0.080 0.000 2.058 377 E HA -0.237 4.206 4.350 0.156 0.000 0.194 377 E C 1.817 178.451 176.600 0.056 0.000 0.997 377 E CA 1.733 58.166 56.400 0.055 0.000 0.801 377 E CB -0.683 29.034 29.700 0.029 0.000 0.746 377 E HN 0.411 nan 8.360 nan 0.000 0.450 378 F N -0.038 119.861 119.950 -0.085 0.000 2.120 378 F HA -0.127 4.497 4.527 0.162 0.000 0.300 378 F C 1.054 176.668 175.800 -0.311 0.000 1.095 378 F CA 1.389 59.256 58.000 -0.222 0.000 1.249 378 F CB -0.137 38.660 39.000 -0.339 0.000 0.995 378 F HN 0.035 nan 8.300 nan 0.000 0.480 379 F N 1.821 121.903 119.950 0.219 0.000 2.898 379 F HA 0.219 4.837 4.527 0.153 0.000 0.290 379 F C 0.515 176.321 175.800 0.010 0.000 1.195 379 F CA -0.430 57.634 58.000 0.106 0.000 1.387 379 F CB -1.165 37.924 39.000 0.148 0.000 0.976 379 F HN -0.029 nan 8.300 nan 0.000 0.510 380 N N 0.945 119.684 118.700 0.064 0.000 2.716 380 N HA -0.234 4.599 4.740 0.156 0.000 0.250 380 N C 1.311 176.852 175.510 0.052 0.000 1.033 380 N CA 1.142 54.208 53.050 0.027 0.000 0.727 380 N CB -1.291 37.197 38.487 0.002 0.000 0.950 380 N HN 0.734 nan 8.380 nan 0.000 0.541 381 G N -1.032 107.810 108.800 0.071 0.000 2.176 381 G HA2 -0.340 3.714 3.960 0.156 0.000 0.232 381 G HA3 -0.340 3.714 3.960 0.156 0.000 0.232 381 G C -0.020 174.909 174.900 0.048 0.000 0.986 381 G CA 0.441 45.570 45.100 0.048 0.000 0.643 381 G HN 0.623 nan 8.290 nan 0.000 0.522 382 K N 1.198 121.644 120.400 0.076 0.000 2.368 382 K HA 0.367 4.780 4.320 0.156 0.000 0.282 382 K C 0.213 176.815 176.600 0.004 0.000 1.035 382 K CA -0.172 56.133 56.287 0.029 0.000 0.973 382 K CB 0.309 32.817 32.500 0.013 0.000 0.957 382 K HN 0.379 nan 8.250 nan 0.000 0.474 383 E N 4.700 124.886 120.200 -0.024 0.000 2.331 383 E HA 0.177 4.621 4.350 0.156 0.000 0.272 383 E C -2.144 174.410 176.600 -0.078 0.000 1.036 383 E CA -1.988 54.389 56.400 -0.038 0.000 0.864 383 E CB 0.966 30.649 29.700 -0.029 0.000 1.035 383 E HN 0.470 nan 8.360 nan 0.000 0.408 384 P HA 0.093 nan 4.420 nan 0.000 0.281 384 P C -0.801 176.422 177.300 -0.128 0.000 1.249 384 P CA -0.522 62.493 63.100 -0.142 0.000 0.810 384 P CB 1.078 32.691 31.700 -0.145 0.000 1.008 385 S N 1.391 116.976 115.700 -0.192 0.000 2.537 385 S HA 0.043 4.607 4.470 0.156 0.000 0.280 385 S C 0.519 175.089 174.600 -0.050 0.000 1.335 385 S CA 0.118 58.212 58.200 -0.176 0.000 1.025 385 S CB 0.100 63.042 63.200 -0.431 0.000 0.836 385 S HN 0.488 nan 8.310 nan 0.000 0.523 386 R N -0.844 119.742 120.500 0.144 0.000 2.799 386 R HA 0.542 4.975 4.340 0.156 0.000 0.270 386 R C 0.491 176.918 176.300 0.211 0.000 1.010 386 R CA 0.210 56.412 56.100 0.170 0.000 0.916 386 R CB 1.442 31.779 30.300 0.061 0.000 1.228 386 R HN 0.936 nan 8.270 nan 0.000 0.469 387 G N 1.126 109.972 108.800 0.076 0.000 2.179 387 G HA2 -0.149 3.905 3.960 0.156 0.000 0.220 387 G HA3 -0.149 3.905 3.960 0.156 0.000 0.220 387 G C -0.258 174.521 174.900 -0.202 0.000 0.990 387 G CA -0.002 45.072 45.100 -0.044 0.000 0.646 387 G HN 0.314 nan 8.290 nan 0.000 0.517 388 I N 0.802 121.185 120.570 -0.312 0.000 2.603 388 I HA 0.382 4.645 4.170 0.156 0.000 0.300 388 I C -0.108 175.890 176.117 -0.198 0.000 1.017 388 I CA -1.545 59.472 61.300 -0.471 0.000 1.098 388 I CB 1.540 38.951 38.000 -0.983 0.000 1.279 388 I HN 0.100 nan 8.210 nan 0.000 0.437 389 N N 7.693 126.296 118.700 -0.161 0.000 2.442 389 N HA 0.164 4.997 4.740 0.156 0.000 0.265 389 N C -1.760 173.734 175.510 -0.028 0.000 1.138 389 N CA -1.626 51.386 53.050 -0.064 0.000 0.956 389 N CB 1.437 39.895 38.487 -0.047 0.000 1.067 389 N HN 0.283 nan 8.380 nan 0.000 0.474 390 P HA -0.070 nan 4.420 nan 0.000 0.222 390 P C 0.079 177.405 177.300 0.043 0.000 1.147 390 P CA 1.004 64.138 63.100 0.056 0.000 0.790 390 P CB 0.459 32.201 31.700 0.070 0.000 0.780 391 D N 0.126 120.532 120.400 0.010 0.000 2.317 391 D HA -0.063 4.670 4.640 0.156 0.000 0.211 391 D C 1.343 177.643 176.300 -0.001 0.000 0.966 391 D CA 0.885 54.878 54.000 -0.011 0.000 0.876 391 D CB 0.080 40.842 40.800 -0.064 0.000 0.927 391 D HN 0.445 nan 8.370 nan 0.000 0.519 392 E N -0.083 120.124 120.200 0.011 0.000 2.572 392 E HA 0.253 4.697 4.350 0.156 0.000 0.220 392 E C 1.721 178.366 176.600 0.075 0.000 0.945 392 E CA -0.027 56.394 56.400 0.036 0.000 1.070 392 E CB 0.628 30.350 29.700 0.037 0.000 1.090 392 E HN 0.037 nan 8.360 nan 0.000 0.506 393 A N 1.358 124.203 122.820 0.042 0.000 1.917 393 A HA -0.173 4.241 4.320 0.156 0.000 0.219 393 A C 2.388 180.032 177.584 0.101 0.000 1.182 393 A CA 1.431 53.489 52.037 0.035 0.000 0.633 393 A CB -0.633 18.403 19.000 0.059 0.000 0.819 393 A HN 0.119 nan 8.150 nan 0.000 0.448 394 V N -0.549 119.414 119.914 0.082 0.000 2.379 394 V HA -0.151 4.062 4.120 0.156 0.000 0.245 394 V C 2.998 179.127 176.094 0.060 0.000 1.044 394 V CA 1.725 64.062 62.300 0.062 0.000 1.036 394 V CB -1.035 30.808 31.823 0.032 0.000 0.664 394 V HN 0.616 nan 8.190 nan 0.000 0.453 395 A N -1.170 121.688 122.820 0.064 0.000 1.969 395 A HA -0.231 4.183 4.320 0.156 0.000 0.218 395 A C 2.111 179.731 177.584 0.060 0.000 1.169 395 A CA 1.695 53.759 52.037 0.044 0.000 0.635 395 A CB -0.665 18.353 19.000 0.030 0.000 0.810 395 A HN 0.608 nan 8.150 nan 0.000 0.445 396 Y N 0.706 120.996 120.300 -0.017 0.000 2.114 396 Y HA -0.072 4.568 4.550 0.150 0.000 0.284 396 Y C 2.542 178.440 175.900 -0.002 0.000 1.143 396 Y CA 1.630 59.722 58.100 -0.013 0.000 1.135 396 Y CB -0.830 37.602 38.460 -0.045 0.000 0.980 396 Y HN 0.248 nan 8.280 nan 0.000 0.499 397 G N -0.323 108.626 108.800 0.248 0.000 2.446 397 G HA2 -0.316 3.738 3.960 0.156 0.000 0.217 397 G HA3 -0.316 3.738 3.960 0.156 0.000 0.217 397 G C 1.840 176.752 174.900 0.020 0.000 1.168 397 G CA 1.240 46.418 45.100 0.130 0.000 0.771 397 G HN 0.618 nan 8.290 nan 0.000 0.551 398 A N 1.212 124.035 122.820 0.005 0.000 1.908 398 A HA 0.197 4.611 4.320 0.156 0.000 0.218 398 A C 2.841 180.402 177.584 -0.039 0.000 1.181 398 A CA 2.471 54.492 52.037 -0.027 0.000 0.627 398 A CB -0.880 18.108 19.000 -0.021 0.000 0.818 398 A HN 0.900 nan 8.150 nan 0.000 0.445 399 A N -0.703 122.093 122.820 -0.041 0.000 1.933 399 A HA 0.006 4.420 4.320 0.156 0.000 0.218 399 A C 2.234 179.785 177.584 -0.054 0.000 1.175 399 A CA 1.754 53.766 52.037 -0.041 0.000 0.628 399 A CB -0.885 18.069 19.000 -0.077 0.000 0.814 399 A HN 0.382 nan 8.150 nan 0.000 0.444 400 V N -0.485 119.369 119.914 -0.099 0.000 2.295 400 V HA -0.285 3.929 4.120 0.156 0.000 0.246 400 V C 2.754 178.685 176.094 -0.271 0.000 1.049 400 V CA 2.420 64.587 62.300 -0.222 0.000 1.024 400 V CB -0.668 31.091 31.823 -0.108 0.000 0.648 400 V HN 0.642 nan 8.190 nan 0.000 0.447 401 Q N -0.110 119.597 119.800 -0.154 0.000 2.119 401 Q HA -0.055 4.378 4.340 0.156 0.000 0.201 401 Q C 2.189 178.119 176.000 -0.117 0.000 0.972 401 Q CA 1.780 57.501 55.803 -0.136 0.000 0.847 401 Q CB -0.667 28.008 28.738 -0.106 0.000 0.903 401 Q HN 0.618 nan 8.270 nan 0.000 0.433 402 A N -0.353 122.416 122.820 -0.085 0.000 1.948 402 A HA -0.161 4.252 4.320 0.156 0.000 0.220 402 A C 2.220 179.767 177.584 -0.062 0.000 1.177 402 A CA 1.849 53.858 52.037 -0.047 0.000 0.636 402 A CB -1.317 17.677 19.000 -0.009 0.000 0.815 402 A HN 0.523 nan 8.150 nan 0.000 0.449 403 G N -0.963 107.763 108.800 -0.124 0.000 2.403 403 G HA2 -0.014 4.040 3.960 0.156 0.000 0.216 403 G HA3 -0.014 4.040 3.960 0.156 0.000 0.216 403 G C 1.477 176.258 174.900 -0.198 0.000 1.154 403 G CA 1.099 46.104 45.100 -0.157 0.000 0.784 403 G HN 0.327 nan 8.290 nan 0.000 0.538 404 V N 1.125 120.895 119.914 -0.241 0.000 2.307 404 V HA -0.103 4.111 4.120 0.156 0.000 0.245 404 V C 2.865 178.903 176.094 -0.094 0.000 1.045 404 V CA 1.377 63.578 62.300 -0.164 0.000 1.024 404 V CB -0.490 31.241 31.823 -0.154 0.000 0.651 404 V HN 0.331 nan 8.190 nan 0.000 0.449 405 L N -0.816 120.359 121.223 -0.080 0.000 2.265 405 L HA -0.000 4.434 4.340 0.156 0.000 0.215 405 L C 1.138 177.979 176.870 -0.048 0.000 1.117 405 L CA 1.056 55.865 54.840 -0.051 0.000 0.782 405 L CB -0.267 41.770 42.059 -0.035 0.000 0.914 405 L HN 0.511 nan 8.230 nan 0.000 0.441 406 S N 0.000 115.671 115.700 -0.048 0.000 2.498 406 S HA 0.000 4.564 4.470 0.156 0.000 0.327 406 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 406 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 406 S HN 0.000 nan 8.310 nan 0.000 0.517