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 1g0u_1_U DATA FIRST_RESID 9 DATA SEQUENCE DRHITIFSPE GRLYQVEYAF KATNQNINSL AVRGKDCTVV ISQKKVPDKL DATA SEQUENCE LDPTTVSYIF CISRTIGMVV NGPIPDARNA ALRAKAEAAE FRYKYGYDMP DATA SEQUENCE CDVLAKRMAN LSQIYTQRAY MRPLGVILTF VSVDELGPSI YKTDPAGYYV DATA SEQUENCE GYKATATGPK QQEITTNLEN KIXXXSXWEK VVEFAITHMI DALGTEFSKN DATA SEQUENCE DLEVGVATKD XKFFTLSAEN IEERLVAIAE QD 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.381 176.300 0.134 0.000 2.045 9 D CA 0.000 54.039 54.000 0.066 0.000 0.868 9 D CB 0.000 40.855 40.800 0.091 0.000 0.688 10 R N -0.602 119.973 120.500 0.126 0.000 2.577 10 R HA 0.313 4.653 4.340 -0.000 0.000 0.344 10 R C 0.732 177.262 176.300 0.384 0.000 1.037 10 R CA -0.040 56.203 56.100 0.239 0.000 1.102 10 R CB 0.280 30.696 30.300 0.192 0.000 1.313 10 R HN 0.568 nan 8.270 nan 0.000 0.561 11 H N -0.218 118.884 119.070 0.054 0.000 2.695 11 H HA 0.219 4.775 4.556 -0.000 0.000 0.267 11 H C 0.871 176.215 175.328 0.028 0.000 0.973 11 H CA 0.030 56.105 56.048 0.045 0.000 1.223 11 H CB 1.065 30.854 29.762 0.046 0.000 1.442 11 H HN 0.067 nan 8.280 nan 0.000 0.478 12 I N -0.742 119.917 120.570 0.148 0.000 2.957 12 I HA 0.308 4.478 4.170 -0.000 0.000 0.310 12 I C 0.567 176.696 176.117 0.020 0.000 1.063 12 I CA -1.023 60.321 61.300 0.073 0.000 1.033 12 I CB 2.143 40.187 38.000 0.074 0.000 1.230 12 I HN -0.153 nan 8.210 nan 0.000 0.447 13 T N 1.794 116.337 114.554 -0.017 0.000 3.953 13 T HA 0.303 4.653 4.350 -0.000 0.000 0.236 13 T C 0.484 175.088 174.700 -0.160 0.000 0.861 13 T CA -0.420 61.628 62.100 -0.086 0.000 0.909 13 T CB -1.761 67.057 68.868 -0.083 0.000 1.240 13 T HN 0.535 nan 8.240 nan 0.000 0.683 14 I N -3.064 117.441 120.570 -0.108 0.000 3.502 14 I HA 0.731 4.901 4.170 -0.000 0.000 0.302 14 I C -0.179 175.841 176.117 -0.162 0.000 1.170 14 I CA -1.544 59.683 61.300 -0.121 0.000 0.953 14 I CB 0.659 38.662 38.000 0.006 0.000 1.475 14 I HN -0.100 nan 8.210 nan 0.000 0.657 15 F N 1.252 121.193 119.950 -0.016 0.000 2.375 15 F HA 0.362 4.889 4.527 -0.000 0.000 0.333 15 F C 1.004 176.778 175.800 -0.043 0.000 1.104 15 F CA -0.157 57.816 58.000 -0.046 0.000 1.149 15 F CB 1.503 40.481 39.000 -0.037 0.000 1.190 15 F HN 0.590 nan 8.300 nan 0.000 0.533 16 S N 1.954 117.736 115.700 0.138 0.000 2.672 16 S HA 0.420 4.890 4.470 -0.000 0.000 0.276 16 S C -2.140 172.500 174.600 0.067 0.000 1.207 16 S CA -1.314 56.929 58.200 0.072 0.000 1.002 16 S CB 1.574 64.738 63.200 -0.060 0.000 0.998 16 S HN 0.356 nan 8.310 nan 0.000 0.542 17 P HA -0.031 nan 4.420 nan 0.000 0.223 17 P C 0.363 177.666 177.300 0.005 0.000 1.144 17 P CA 1.043 64.163 63.100 0.033 0.000 0.783 17 P CB -0.007 31.720 31.700 0.044 0.000 0.771 18 E N -1.875 118.328 120.200 0.005 0.000 2.472 18 E HA 0.284 4.634 4.350 -0.000 0.000 0.196 18 E C 1.184 177.756 176.600 -0.048 0.000 1.033 18 E CA 0.497 56.888 56.400 -0.016 0.000 0.886 18 E CB -0.451 29.251 29.700 0.002 0.000 0.944 18 E HN 0.081 nan 8.360 nan 0.000 0.492 19 G N 1.274 110.047 108.800 -0.045 0.000 2.203 19 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.231 19 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.231 19 G C -0.181 174.774 174.900 0.092 0.000 1.058 19 G CA -0.183 44.884 45.100 -0.056 0.000 0.781 19 G HN 0.116 nan 8.290 nan 0.000 0.496 20 R N -1.263 119.247 120.500 0.016 0.000 2.832 20 R HA 0.765 5.105 4.340 -0.000 0.000 0.271 20 R C -0.124 176.039 176.300 -0.228 0.000 0.996 20 R CA -0.962 55.049 56.100 -0.149 0.000 0.977 20 R CB 1.398 31.441 30.300 -0.429 0.000 1.168 20 R HN 0.138 nan 8.270 nan 0.000 0.482 21 L N 3.111 124.184 121.223 -0.250 0.000 2.335 21 L HA 0.283 4.623 4.340 -0.000 0.000 0.268 21 L C 0.150 176.873 176.870 -0.244 0.000 1.037 21 L CA -0.385 54.309 54.840 -0.244 0.000 0.895 21 L CB 0.564 42.507 42.059 -0.193 0.000 1.266 21 L HN 0.678 nan 8.230 nan 0.000 0.439 22 Y N 0.491 120.684 120.300 -0.178 0.000 2.097 22 Y HA -0.266 4.284 4.550 -0.000 0.000 0.282 22 Y C 2.436 177.952 175.900 -0.640 0.000 1.152 22 Y CA 1.380 59.228 58.100 -0.420 0.000 1.136 22 Y CB -0.094 38.111 38.460 -0.424 0.000 0.975 22 Y HN 0.556 nan 8.280 nan 0.000 0.498 23 Q N -0.328 119.326 119.800 -0.243 0.000 2.197 23 Q HA -0.159 4.181 4.340 -0.000 0.000 0.207 23 Q C 2.514 178.490 176.000 -0.041 0.000 0.984 23 Q CA 1.477 57.181 55.803 -0.165 0.000 0.869 23 Q CB -0.815 27.895 28.738 -0.047 0.000 0.906 23 Q HN 0.397 nan 8.270 nan 0.000 0.426 24 V N 1.112 121.021 119.914 -0.009 0.000 2.358 24 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 24 V C 2.128 178.392 176.094 0.283 0.000 1.047 24 V CA 1.750 64.127 62.300 0.128 0.000 1.035 24 V CB -0.433 31.466 31.823 0.127 0.000 0.658 24 V HN 0.379 nan 8.190 nan 0.000 0.452 25 E N -0.616 119.682 120.200 0.163 0.000 2.058 25 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 25 E C 2.234 179.102 176.600 0.446 0.000 0.997 25 E CA 1.654 58.203 56.400 0.249 0.000 0.801 25 E CB -0.216 29.597 29.700 0.189 0.000 0.746 25 E HN 0.641 nan 8.360 nan 0.000 0.450 26 Y N 0.226 120.648 120.300 0.203 0.000 2.293 26 Y HA -0.057 4.493 4.550 -0.000 0.000 0.291 26 Y C 2.315 178.302 175.900 0.145 0.000 1.137 26 Y CA 0.493 58.682 58.100 0.148 0.000 1.202 26 Y CB -1.144 37.378 38.460 0.104 0.000 0.990 26 Y HN 0.037 nan 8.280 nan 0.000 0.537 27 A N -0.337 122.663 122.820 0.300 0.000 1.933 27 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 27 A C 2.045 179.722 177.584 0.154 0.000 1.175 27 A CA 1.141 53.278 52.037 0.166 0.000 0.628 27 A CB -1.338 17.715 19.000 0.088 0.000 0.814 27 A HN 0.349 nan 8.150 nan 0.000 0.444 28 F N -0.241 119.773 119.950 0.107 0.000 2.269 28 F HA -0.123 4.404 4.527 -0.000 0.000 0.301 28 F C 2.271 178.114 175.800 0.072 0.000 1.082 28 F CA 1.633 59.684 58.000 0.083 0.000 1.360 28 F CB 0.076 39.124 39.000 0.079 0.000 1.041 28 F HN 0.057 nan 8.300 nan 0.000 0.512 29 K N 0.251 120.816 120.400 0.274 0.000 2.076 29 K HA 0.076 4.396 4.320 -0.000 0.000 0.204 29 K C 2.167 178.827 176.600 0.100 0.000 1.051 29 K CA 1.008 57.389 56.287 0.158 0.000 0.949 29 K CB -0.861 31.707 32.500 0.114 0.000 0.726 29 K HN 0.082 nan 8.250 nan 0.000 0.443 30 A N 0.558 123.436 122.820 0.096 0.000 2.076 30 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 30 A C 2.054 179.663 177.584 0.041 0.000 1.160 30 A CA 2.333 54.405 52.037 0.058 0.000 0.653 30 A CB -1.293 17.741 19.000 0.057 0.000 0.801 30 A HN 0.532 nan 8.150 nan 0.000 0.455 31 T N -2.305 112.274 114.554 0.043 0.000 2.929 31 T HA -0.108 4.242 4.350 -0.000 0.000 0.271 31 T C 1.374 176.081 174.700 0.011 0.000 1.085 31 T CA 1.512 63.623 62.100 0.018 0.000 1.125 31 T CB -0.432 68.440 68.868 0.007 0.000 0.874 31 T HN 0.439 nan 8.240 nan 0.000 0.494 32 N N 0.982 119.696 118.700 0.024 0.000 2.373 32 N HA 0.037 4.777 4.740 -0.000 0.000 0.181 32 N C 1.413 176.918 175.510 -0.009 0.000 1.082 32 N CA 0.156 53.209 53.050 0.005 0.000 0.885 32 N CB -0.289 38.210 38.487 0.020 0.000 0.977 32 N HN 0.616 nan 8.380 nan 0.000 0.462 33 Q N 1.043 120.844 119.800 0.002 0.000 2.590 33 Q HA -0.099 4.241 4.340 -0.000 0.000 0.194 33 Q C 0.079 176.070 176.000 -0.016 0.000 0.877 33 Q CA 0.831 56.634 55.803 0.000 0.000 1.091 33 Q CB -0.660 28.087 28.738 0.015 0.000 1.085 33 Q HN 0.338 nan 8.270 nan 0.000 0.602 34 N N -1.248 117.403 118.700 -0.081 0.000 1.973 34 N HA 0.019 4.759 4.740 -0.000 0.000 0.219 34 N C -0.987 174.478 175.510 -0.075 0.000 1.447 34 N CA -0.298 52.717 53.050 -0.059 0.000 0.825 34 N CB 0.424 38.889 38.487 -0.036 0.000 1.096 34 N HN 0.031 nan 8.380 nan 0.000 0.595 35 I N 1.655 122.145 120.570 -0.133 0.000 2.532 35 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 35 I C 0.239 176.301 176.117 -0.091 0.000 1.014 35 I CA -0.126 61.090 61.300 -0.141 0.000 1.340 35 I CB 0.952 38.780 38.000 -0.286 0.000 1.422 35 I HN 0.084 nan 8.210 nan 0.000 0.528 36 N N 2.968 121.636 118.700 -0.053 0.000 2.292 36 N HA 0.592 5.332 4.740 -0.000 0.000 0.303 36 N C -0.870 174.619 175.510 -0.034 0.000 1.140 36 N CA -0.319 52.714 53.050 -0.028 0.000 0.788 36 N CB 2.628 41.122 38.487 0.012 0.000 1.361 36 N HN 0.714 nan 8.380 nan 0.000 0.489 37 S N -0.016 115.666 115.700 -0.030 0.000 2.607 37 S HA 0.810 5.280 4.470 -0.000 0.000 0.273 37 S C -1.227 173.360 174.600 -0.022 0.000 1.148 37 S CA -0.804 57.377 58.200 -0.031 0.000 0.833 37 S CB 1.898 65.077 63.200 -0.035 0.000 1.130 37 S HN 0.508 nan 8.310 nan 0.000 0.470 38 L N -1.612 119.603 121.223 -0.014 0.000 2.540 38 L HA 1.070 5.410 4.340 -0.000 0.000 0.256 38 L C -1.081 175.792 176.870 0.005 0.000 1.001 38 L CA -0.754 54.082 54.840 -0.006 0.000 0.843 38 L CB 1.288 43.361 42.059 0.024 0.000 1.436 38 L HN 1.328 nan 8.230 nan 0.000 0.410 39 A N 1.472 124.292 122.820 0.001 0.000 2.475 39 A HA 0.975 5.295 4.320 -0.000 0.000 0.301 39 A C -0.911 176.686 177.584 0.022 0.000 1.059 39 A CA -0.079 51.967 52.037 0.016 0.000 0.710 39 A CB 1.928 20.932 19.000 0.006 0.000 1.288 39 A HN 2.057 nan 8.150 nan 0.000 0.408 40 V N -1.052 118.878 119.914 0.027 0.000 3.147 40 V HA 0.793 4.913 4.120 -0.000 0.000 0.306 40 V C -0.806 175.280 176.094 -0.013 0.000 1.209 40 V CA -1.213 61.086 62.300 -0.002 0.000 1.023 40 V CB 1.823 33.632 31.823 -0.023 0.000 1.059 40 V HN 0.954 nan 8.190 nan 0.000 0.435 41 R N 1.259 121.735 120.500 -0.040 0.000 2.532 41 R HA 0.765 5.105 4.340 -0.000 0.000 0.295 41 R C 0.402 176.666 176.300 -0.061 0.000 0.968 41 R CA -0.078 56.008 56.100 -0.024 0.000 0.916 41 R CB 2.096 32.391 30.300 -0.008 0.000 1.124 41 R HN 1.118 nan 8.270 nan 0.000 0.463 42 G N 0.749 109.535 108.800 -0.023 0.000 2.641 42 G HA2 0.077 4.037 3.960 -0.000 0.000 0.239 42 G HA3 0.077 4.037 3.960 -0.000 0.000 0.239 42 G C 0.247 175.139 174.900 -0.014 0.000 1.402 42 G CA -0.365 44.717 45.100 -0.030 0.000 1.046 42 G HN 0.518 nan 8.290 nan 0.000 0.565 43 K N -0.717 119.685 120.400 0.003 0.000 2.044 43 K HA -0.011 4.309 4.320 -0.000 0.000 0.204 43 K C 0.184 176.803 176.600 0.032 0.000 1.049 43 K CA 1.642 57.935 56.287 0.010 0.000 0.945 43 K CB 0.086 32.594 32.500 0.013 0.000 0.724 43 K HN 0.541 nan 8.250 nan 0.000 0.440 44 D N -0.325 120.107 120.400 0.054 0.000 2.945 44 D HA 0.165 4.805 4.640 -0.000 0.000 0.369 44 D C -0.472 175.883 176.300 0.091 0.000 1.294 44 D CA -0.761 53.280 54.000 0.069 0.000 0.778 44 D CB -0.185 40.658 40.800 0.072 0.000 1.188 44 D HN 0.280 nan 8.370 nan 0.000 0.479 45 C N -1.790 117.558 119.300 0.079 0.000 3.233 45 C HA 0.897 5.357 4.460 -0.000 0.000 0.358 45 C C -1.505 173.520 174.990 0.058 0.000 1.461 45 C CA -0.504 58.563 59.018 0.082 0.000 1.180 45 C CB 1.429 29.244 27.740 0.125 0.000 1.604 45 C HN 0.241 nan 8.230 nan 0.000 0.437 46 T N 0.771 115.352 114.554 0.044 0.000 3.041 46 T HA 0.657 5.007 4.350 -0.000 0.000 0.321 46 T C -1.156 173.559 174.700 0.025 0.000 1.184 46 T CA -0.372 61.753 62.100 0.042 0.000 1.050 46 T CB 1.611 70.516 68.868 0.062 0.000 1.159 46 T HN 1.132 nan 8.240 nan 0.000 0.469 47 V N 2.621 122.554 119.914 0.032 0.000 2.769 47 V HA 0.878 4.998 4.120 -0.000 0.000 0.312 47 V C -0.500 175.618 176.094 0.040 0.000 1.061 47 V CA -0.958 61.356 62.300 0.025 0.000 0.931 47 V CB 1.947 33.802 31.823 0.053 0.000 1.010 47 V HN 0.857 nan 8.190 nan 0.000 0.433 48 V N 1.833 121.769 119.914 0.036 0.000 2.569 48 V HA 0.739 4.859 4.120 -0.000 0.000 0.301 48 V C -1.025 175.076 176.094 0.012 0.000 1.044 48 V CA -0.547 61.774 62.300 0.034 0.000 0.874 48 V CB 1.374 33.228 31.823 0.051 0.000 1.002 48 V HN 0.591 nan 8.190 nan 0.000 0.424 49 I N 3.661 124.229 120.570 -0.004 0.000 2.525 49 I HA 0.853 5.023 4.170 -0.000 0.000 0.301 49 I C 0.355 176.439 176.117 -0.054 0.000 0.992 49 I CA 0.088 61.362 61.300 -0.044 0.000 1.162 49 I CB 2.018 39.981 38.000 -0.062 0.000 1.332 49 I HN 0.933 nan 8.210 nan 0.000 0.458 50 S N 3.779 119.430 115.700 -0.082 0.000 2.536 50 S HA 0.499 4.969 4.470 -0.000 0.000 0.271 50 S C -1.132 173.399 174.600 -0.114 0.000 1.134 50 S CA -0.770 57.386 58.200 -0.073 0.000 0.897 50 S CB 1.074 64.256 63.200 -0.029 0.000 1.094 50 S HN 0.557 nan 8.310 nan 0.000 0.473 51 Q N 2.059 121.795 119.800 -0.106 0.000 2.394 51 Q HA 0.331 4.671 4.340 -0.000 0.000 0.248 51 Q C -0.555 175.410 176.000 -0.059 0.000 0.992 51 Q CA -0.023 55.719 55.803 -0.101 0.000 0.888 51 Q CB 0.795 29.523 28.738 -0.016 0.000 1.257 51 Q HN 0.515 nan 8.270 nan 0.000 0.462 52 K N 1.794 122.173 120.400 -0.035 0.000 2.376 52 K HA 0.316 4.636 4.320 -0.000 0.000 0.257 52 K C -1.318 175.296 176.600 0.023 0.000 0.939 52 K CA -0.520 55.770 56.287 0.005 0.000 0.809 52 K CB 0.874 33.375 32.500 0.002 0.000 1.121 52 K HN 0.353 nan 8.250 nan 0.000 0.425 53 K N 3.683 124.103 120.400 0.033 0.000 2.572 53 K HA 0.271 4.591 4.320 -0.000 0.000 0.244 53 K C -1.245 175.381 176.600 0.044 0.000 0.965 53 K CA -0.794 55.514 56.287 0.034 0.000 0.943 53 K CB 2.044 34.556 32.500 0.019 0.000 1.154 53 K HN 0.253 nan 8.250 nan 0.000 0.447 54 V N 5.113 125.050 119.914 0.039 0.000 2.294 54 V HA 0.138 4.258 4.120 -0.000 0.000 0.272 54 V C -0.885 175.226 176.094 0.030 0.000 1.027 54 V CA -1.104 61.218 62.300 0.037 0.000 0.823 54 V CB 0.532 32.373 31.823 0.030 0.000 1.030 54 V HN 0.734 nan 8.190 nan 0.000 0.457 55 P HA 0.008 nan 4.420 nan 0.000 0.200 55 P C 0.350 177.661 177.300 0.019 0.000 1.186 55 P CA 0.207 63.321 63.100 0.023 0.000 0.896 55 P CB 0.108 31.822 31.700 0.023 0.000 0.729 56 D N 0.305 120.716 120.400 0.019 0.000 2.571 56 D HA -0.070 4.570 4.640 -0.000 0.000 0.231 56 D C 1.128 177.436 176.300 0.014 0.000 1.133 56 D CA 0.438 54.447 54.000 0.015 0.000 0.862 56 D CB 0.804 41.614 40.800 0.015 0.000 1.179 56 D HN 0.076 nan 8.370 nan 0.000 0.474 57 K N 2.874 123.281 120.400 0.011 0.000 2.217 57 K HA -0.013 4.307 4.320 -0.000 0.000 0.202 57 K C 1.778 178.384 176.600 0.009 0.000 1.051 57 K CA 0.441 56.735 56.287 0.010 0.000 0.952 57 K CB 0.130 32.635 32.500 0.009 0.000 0.736 57 K HN 0.478 nan 8.250 nan 0.000 0.453 58 L N 1.333 122.561 121.223 0.009 0.000 2.549 58 L HA -0.020 4.320 4.340 -0.000 0.000 0.229 58 L C 0.827 177.701 176.870 0.008 0.000 1.158 58 L CA 0.206 55.050 54.840 0.008 0.000 0.842 58 L CB -0.317 41.747 42.059 0.007 0.000 0.952 58 L HN 0.121 nan 8.230 nan 0.000 0.452 59 L N 0.026 121.255 121.223 0.010 0.000 2.418 59 L HA 0.103 4.443 4.340 -0.000 0.000 0.265 59 L C 0.197 177.071 176.870 0.007 0.000 1.143 59 L CA -0.278 54.567 54.840 0.009 0.000 0.809 59 L CB 0.602 42.669 42.059 0.014 0.000 1.124 59 L HN -0.087 nan 8.230 nan 0.000 0.456 60 D N 2.829 123.231 120.400 0.004 0.000 2.456 60 D HA 0.205 4.845 4.640 -0.000 0.000 0.219 60 D C -1.678 174.622 176.300 -0.001 0.000 1.126 60 D CA -2.111 51.889 54.000 0.001 0.000 0.890 60 D CB 1.319 42.118 40.800 -0.002 0.000 1.025 60 D HN 0.120 nan 8.370 nan 0.000 0.511 61 P HA -0.222 nan 4.420 nan 0.000 0.218 61 P C 1.214 178.510 177.300 -0.006 0.000 1.152 61 P CA 1.800 64.902 63.100 0.003 0.000 0.857 61 P CB 0.035 31.738 31.700 0.006 0.000 0.787 62 T N -4.345 110.204 114.554 -0.009 0.000 2.881 62 T HA -0.140 4.210 4.350 -0.000 0.000 0.270 62 T C 1.593 176.274 174.700 -0.031 0.000 1.068 62 T CA 1.763 63.852 62.100 -0.018 0.000 1.131 62 T CB -1.543 67.317 68.868 -0.013 0.000 0.871 62 T HN 0.255 nan 8.240 nan 0.000 0.479 63 T N -0.561 113.976 114.554 -0.029 0.000 3.107 63 T HA 0.316 4.666 4.350 -0.000 0.000 0.249 63 T C 0.367 175.028 174.700 -0.065 0.000 1.096 63 T CA -0.466 61.608 62.100 -0.043 0.000 1.012 63 T CB -0.399 68.451 68.868 -0.029 0.000 0.977 63 T HN 0.203 nan 8.240 nan 0.000 0.527 64 V N 2.080 121.963 119.914 -0.051 0.000 2.333 64 V HA 0.677 4.797 4.120 -0.000 0.000 0.274 64 V C -0.052 175.997 176.094 -0.075 0.000 1.028 64 V CA -0.352 61.918 62.300 -0.051 0.000 0.851 64 V CB 0.649 32.481 31.823 0.016 0.000 1.000 64 V HN 0.517 nan 8.190 nan 0.000 0.456 65 S N 3.696 119.279 115.700 -0.196 0.000 2.547 65 S HA 0.627 5.097 4.470 -0.000 0.000 0.270 65 S C -0.966 173.352 174.600 -0.470 0.000 1.150 65 S CA -0.355 57.709 58.200 -0.226 0.000 0.850 65 S CB 1.389 64.413 63.200 -0.294 0.000 1.118 65 S HN 0.520 nan 8.310 nan 0.000 0.461 66 Y N 1.991 122.149 120.300 -0.237 0.000 2.641 66 Y HA 0.532 5.082 4.550 -0.000 0.000 0.248 66 Y C 0.050 175.844 175.900 -0.178 0.000 1.170 66 Y CA -0.174 57.835 58.100 -0.152 0.000 1.201 66 Y CB 0.689 39.131 38.460 -0.030 0.000 1.232 66 Y HN 0.444 nan 8.280 nan 0.000 0.537 67 I N 0.696 121.114 120.570 -0.253 0.000 2.404 67 I HA 0.323 4.493 4.170 -0.000 0.000 0.293 67 I C -1.072 174.872 176.117 -0.290 0.000 0.992 67 I CA -0.575 60.665 61.300 -0.099 0.000 1.149 67 I CB 1.424 39.437 38.000 0.022 0.000 1.315 67 I HN -0.129 nan 8.210 nan 0.000 0.446 68 F N 3.667 123.659 119.950 0.070 0.000 2.577 68 F HA 0.400 4.927 4.527 -0.000 0.000 0.318 68 F C -0.157 175.704 175.800 0.102 0.000 1.065 68 F CA -0.693 57.349 58.000 0.071 0.000 0.929 68 F CB 1.638 40.643 39.000 0.008 0.000 1.237 68 F HN 0.280 nan 8.300 nan 0.000 0.468 69 C N 4.297 123.820 119.300 0.372 0.000 2.225 69 C HA 0.323 4.783 4.460 -0.000 0.000 0.328 69 C C 1.699 176.796 174.990 0.179 0.000 1.187 69 C CA -0.586 58.620 59.018 0.313 0.000 1.665 69 C CB -0.963 26.966 27.740 0.315 0.000 2.253 69 C HN 0.633 nan 8.230 nan 0.000 0.497 70 I N 2.320 122.936 120.570 0.076 0.000 2.400 70 I HA 0.017 4.187 4.170 -0.000 0.000 0.248 70 I C 1.478 177.617 176.117 0.037 0.000 1.109 70 I CA 1.294 62.622 61.300 0.046 0.000 1.425 70 I CB -0.740 37.275 38.000 0.025 0.000 1.094 70 I HN 0.775 nan 8.210 nan 0.000 0.425 71 S N -0.858 114.867 115.700 0.042 0.000 2.727 71 S HA 0.400 4.870 4.470 -0.000 0.000 0.278 71 S C 0.597 175.248 174.600 0.086 0.000 1.186 71 S CA -0.678 57.549 58.200 0.046 0.000 0.836 71 S CB 2.196 65.400 63.200 0.007 0.000 1.186 71 S HN -0.025 nan 8.310 nan 0.000 0.499 72 R N 0.836 121.385 120.500 0.081 0.000 2.103 72 R HA -0.060 4.280 4.340 -0.000 0.000 0.242 72 R C 2.024 178.403 176.300 0.131 0.000 1.142 72 R CA 2.995 59.159 56.100 0.105 0.000 0.960 72 R CB -1.296 29.052 30.300 0.080 0.000 0.858 72 R HN 0.904 nan 8.270 nan 0.000 0.439 73 T N -3.107 111.500 114.554 0.090 0.000 3.014 73 T HA 0.337 4.687 4.350 -0.000 0.000 0.250 73 T C 0.846 175.574 174.700 0.047 0.000 1.060 73 T CA -0.131 62.022 62.100 0.088 0.000 1.040 73 T CB 0.198 69.097 68.868 0.051 0.000 0.971 73 T HN 0.044 nan 8.240 nan 0.000 0.497 74 I N 1.801 122.360 120.570 -0.019 0.000 2.404 74 I HA 0.627 4.797 4.170 -0.000 0.000 0.293 74 I C 0.257 176.164 176.117 -0.351 0.000 0.992 74 I CA -1.122 60.102 61.300 -0.127 0.000 1.149 74 I CB 1.856 39.798 38.000 -0.097 0.000 1.315 74 I HN 0.238 nan 8.210 nan 0.000 0.446 75 G N 6.402 114.751 108.800 -0.752 0.000 2.495 75 G HA2 0.735 4.695 3.960 -0.000 0.000 0.318 75 G HA3 0.735 4.695 3.960 -0.000 0.000 0.318 75 G C -1.102 173.441 174.900 -0.595 0.000 1.257 75 G CA -0.611 43.568 45.100 -1.536 0.000 0.962 75 G HN 0.600 nan 8.290 nan 0.000 0.483 76 M N 2.533 121.936 119.600 -0.328 0.000 2.386 76 M HA 0.734 5.214 4.480 -0.000 0.000 0.293 76 M C -1.905 174.354 176.300 -0.068 0.000 1.120 76 M CA -0.915 54.260 55.300 -0.210 0.000 0.909 76 M CB 2.519 34.996 32.600 -0.205 0.000 1.661 76 M HN 0.504 nan 8.290 nan 0.000 0.452 77 V N 5.081 124.936 119.914 -0.100 0.000 2.555 77 V HA 0.792 4.912 4.120 -0.000 0.000 0.302 77 V C -1.300 174.798 176.094 0.006 0.000 1.038 77 V CA -0.422 61.889 62.300 0.020 0.000 0.887 77 V CB 2.130 33.959 31.823 0.011 0.000 0.991 77 V HN 0.820 nan 8.190 nan 0.000 0.434 78 V N 5.597 125.593 119.914 0.137 0.000 2.628 78 V HA 0.531 4.651 4.120 -0.000 0.000 0.306 78 V C -0.397 175.774 176.094 0.129 0.000 1.045 78 V CA -0.769 61.607 62.300 0.126 0.000 0.905 78 V CB 2.127 34.083 31.823 0.222 0.000 0.997 78 V HN 0.976 nan 8.190 nan 0.000 0.436 79 N N 2.576 121.302 118.700 0.042 0.000 2.564 79 N HA 0.743 5.483 4.740 -0.000 0.000 0.248 79 N C -0.047 175.469 175.510 0.010 0.000 0.986 79 N CA 0.020 53.062 53.050 -0.014 0.000 0.921 79 N CB 1.718 40.187 38.487 -0.031 0.000 1.136 79 N HN 1.124 nan 8.380 nan 0.000 0.509 80 G N 1.751 110.568 108.800 0.029 0.000 2.337 80 G HA2 0.121 4.081 3.960 -0.000 0.000 0.298 80 G HA3 0.121 4.081 3.960 -0.000 0.000 0.298 80 G C -3.250 171.739 174.900 0.149 0.000 1.335 80 G CA -0.911 44.223 45.100 0.057 0.000 0.875 80 G HN 0.152 nan 8.290 nan 0.000 0.579 81 P HA 0.235 nan 4.420 nan 0.000 0.268 81 P C 0.979 178.407 177.300 0.213 0.000 1.208 81 P CA -0.423 62.773 63.100 0.161 0.000 0.777 81 P CB 0.787 32.538 31.700 0.084 0.000 0.875 82 I N 4.528 125.218 120.570 0.199 0.000 2.202 82 I HA -0.075 4.095 4.170 -0.000 0.000 0.242 82 I C -1.050 175.093 176.117 0.043 0.000 1.091 82 I CA 1.235 62.587 61.300 0.086 0.000 1.368 82 I CB -1.591 36.392 38.000 -0.030 0.000 1.058 82 I HN 0.416 nan 8.210 nan 0.000 0.410 83 P HA -0.166 nan 4.420 nan 0.000 0.213 83 P C 1.115 178.412 177.300 -0.005 0.000 1.170 83 P CA 1.874 64.979 63.100 0.007 0.000 0.902 83 P CB -0.089 31.614 31.700 0.006 0.000 0.789 84 D N -1.093 119.310 120.400 0.005 0.000 2.149 84 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 84 D C 1.982 178.275 176.300 -0.013 0.000 0.990 84 D CA 1.538 55.532 54.000 -0.009 0.000 0.839 84 D CB -0.895 39.905 40.800 -0.001 0.000 0.948 84 D HN 0.070 nan 8.370 nan 0.000 0.460 85 A N 0.681 123.512 122.820 0.019 0.000 1.858 85 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 85 A C 2.166 179.662 177.584 -0.146 0.000 1.190 85 A CA 1.453 53.492 52.037 0.004 0.000 0.617 85 A CB -0.472 18.609 19.000 0.135 0.000 0.827 85 A HN 0.107 nan 8.150 nan 0.000 0.443 86 R N -0.688 119.740 120.500 -0.120 0.000 2.120 86 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 86 R C 2.190 178.372 176.300 -0.197 0.000 1.123 86 R CA 1.495 57.464 56.100 -0.218 0.000 0.975 86 R CB -0.464 29.800 30.300 -0.060 0.000 0.866 86 R HN 0.792 nan 8.270 nan 0.000 0.446 87 N N 0.457 119.088 118.700 -0.115 0.000 2.069 87 N HA -0.196 4.544 4.740 -0.000 0.000 0.191 87 N C 1.704 177.159 175.510 -0.092 0.000 1.031 87 N CA 1.544 54.543 53.050 -0.085 0.000 0.852 87 N CB -0.066 38.384 38.487 -0.062 0.000 1.018 87 N HN 0.226 nan 8.380 nan 0.000 0.423 88 A N 0.233 122.994 122.820 -0.098 0.000 1.969 88 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 88 A C 2.308 179.816 177.584 -0.125 0.000 1.169 88 A CA 1.615 53.609 52.037 -0.070 0.000 0.635 88 A CB -1.088 17.885 19.000 -0.046 0.000 0.810 88 A HN 0.510 nan 8.150 nan 0.000 0.445 89 A N -0.126 122.519 122.820 -0.291 0.000 1.845 89 A HA -0.049 4.271 4.320 -0.000 0.000 0.215 89 A C 2.105 179.566 177.584 -0.205 0.000 1.195 89 A CA 1.760 53.562 52.037 -0.391 0.000 0.616 89 A CB -0.868 17.577 19.000 -0.924 0.000 0.832 89 A HN 0.730 nan 8.150 nan 0.000 0.443 90 L N -0.088 121.029 121.223 -0.176 0.000 1.997 90 L HA -0.232 4.108 4.340 -0.000 0.000 0.216 90 L C 2.443 179.276 176.870 -0.062 0.000 1.074 90 L CA 2.832 57.616 54.840 -0.094 0.000 0.763 90 L CB -0.810 41.205 42.059 -0.073 0.000 0.890 90 L HN 0.467 nan 8.230 nan 0.000 0.434 91 R N -0.340 120.127 120.500 -0.055 0.000 2.096 91 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 91 R C 2.157 178.436 176.300 -0.036 0.000 1.127 91 R CA 1.558 57.640 56.100 -0.031 0.000 0.968 91 R CB -0.746 29.548 30.300 -0.011 0.000 0.861 91 R HN 0.522 nan 8.270 nan 0.000 0.440 92 A N 0.434 123.232 122.820 -0.037 0.000 1.972 92 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 92 A C 1.919 179.474 177.584 -0.049 0.000 1.169 92 A CA 1.602 53.618 52.037 -0.035 0.000 0.635 92 A CB -0.344 18.688 19.000 0.054 0.000 0.810 92 A HN 0.367 nan 8.150 nan 0.000 0.446 93 K N -0.336 120.040 120.400 -0.039 0.000 1.984 93 K HA -0.000 4.320 4.320 -0.000 0.000 0.209 93 K C 2.432 179.020 176.600 -0.020 0.000 1.046 93 K CA 1.050 57.322 56.287 -0.025 0.000 0.934 93 K CB -0.380 32.108 32.500 -0.020 0.000 0.717 93 K HN 0.397 nan 8.250 nan 0.000 0.438 94 A N 2.076 124.883 122.820 -0.020 0.000 1.859 94 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 94 A C 2.031 179.616 177.584 0.000 0.000 1.198 94 A CA 1.820 53.851 52.037 -0.011 0.000 0.629 94 A CB -0.559 18.434 19.000 -0.012 0.000 0.830 94 A HN 0.253 nan 8.150 nan 0.000 0.446 95 E N -0.327 119.866 120.200 -0.011 0.000 2.097 95 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 95 E C 2.358 178.965 176.600 0.012 0.000 1.000 95 E CA 1.303 57.702 56.400 -0.003 0.000 0.804 95 E CB -0.560 29.109 29.700 -0.050 0.000 0.740 95 E HN 0.612 nan 8.360 nan 0.000 0.454 96 A N 1.457 124.255 122.820 -0.036 0.000 1.933 96 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 96 A C 2.405 180.019 177.584 0.049 0.000 1.175 96 A CA 1.997 54.008 52.037 -0.043 0.000 0.628 96 A CB -0.472 18.479 19.000 -0.081 0.000 0.814 96 A HN 0.284 nan 8.150 nan 0.000 0.444 97 A N -0.438 122.410 122.820 0.046 0.000 1.841 97 A HA -0.154 4.166 4.320 -0.000 0.000 0.214 97 A C 2.024 179.674 177.584 0.110 0.000 1.195 97 A CA 1.677 53.752 52.037 0.063 0.000 0.611 97 A CB -0.702 18.312 19.000 0.025 0.000 0.835 97 A HN 0.618 nan 8.150 nan 0.000 0.443 98 E N -1.143 119.119 120.200 0.104 0.000 2.086 98 E HA -0.275 4.075 4.350 -0.000 0.000 0.200 98 E C 1.787 178.496 176.600 0.182 0.000 1.012 98 E CA 1.721 58.204 56.400 0.138 0.000 0.812 98 E CB -0.318 29.447 29.700 0.109 0.000 0.743 98 E HN 0.571 nan 8.360 nan 0.000 0.453 99 F N 1.256 121.242 119.950 0.059 0.000 2.120 99 F HA -0.257 4.270 4.527 -0.000 0.000 0.300 99 F C 2.526 178.369 175.800 0.070 0.000 1.095 99 F CA 2.114 60.175 58.000 0.102 0.000 1.249 99 F CB -0.136 38.830 39.000 -0.057 0.000 0.995 99 F HN -0.044 nan 8.300 nan 0.000 0.480 100 R N -0.482 120.135 120.500 0.196 0.000 2.066 100 R HA -0.219 4.121 4.340 -0.000 0.000 0.232 100 R C 2.192 178.512 176.300 0.032 0.000 1.131 100 R CA 2.043 58.194 56.100 0.086 0.000 0.955 100 R CB -1.570 28.800 30.300 0.116 0.000 0.851 100 R HN 0.471 nan 8.270 nan 0.000 0.432 101 Y N 1.152 121.412 120.300 -0.067 0.000 2.128 101 Y HA -0.173 4.377 4.550 -0.000 0.000 0.284 101 Y C 1.378 177.166 175.900 -0.188 0.000 1.154 101 Y CA 2.122 60.164 58.100 -0.097 0.000 1.149 101 Y CB -0.070 38.343 38.460 -0.079 0.000 0.976 101 Y HN 0.063 nan 8.280 nan 0.000 0.505 102 K N -1.706 118.427 120.400 -0.446 0.000 2.305 102 K HA -0.061 4.259 4.320 -0.000 0.000 0.199 102 K C 0.838 176.844 176.600 -0.990 0.000 1.047 102 K CA 1.214 57.001 56.287 -0.833 0.000 0.976 102 K CB -0.049 31.933 32.500 -0.864 0.000 0.765 102 K HN 0.372 nan 8.250 nan 0.000 0.474 103 Y N -1.015 119.026 120.300 -0.432 0.000 2.453 103 Y HA 0.246 4.796 4.550 -0.000 0.000 0.247 103 Y C 1.257 177.101 175.900 -0.093 0.000 1.124 103 Y CA -0.024 57.856 58.100 -0.367 0.000 1.243 103 Y CB 1.277 39.283 38.460 -0.757 0.000 1.213 103 Y HN 0.135 nan 8.280 nan 0.000 0.523 104 G N 0.404 109.199 108.800 -0.008 0.000 2.148 104 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 104 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 104 G C -0.244 174.829 174.900 0.287 0.000 0.981 104 G CA 0.525 45.694 45.100 0.116 0.000 0.670 104 G HN 0.582 nan 8.290 nan 0.000 0.528 105 Y N -2.090 118.266 120.300 0.092 0.000 2.641 105 Y HA 0.598 5.148 4.550 -0.000 0.000 0.333 105 Y C -0.626 175.426 175.900 0.253 0.000 1.174 105 Y CA -1.620 56.563 58.100 0.139 0.000 1.057 105 Y CB 0.503 39.038 38.460 0.125 0.000 1.322 105 Y HN 0.022 nan 8.280 nan 0.000 0.457 106 D N 3.453 123.933 120.400 0.133 0.000 2.455 106 D HA 0.053 4.693 4.640 -0.000 0.000 0.241 106 D C -0.064 176.163 176.300 -0.122 0.000 1.138 106 D CA 0.272 54.296 54.000 0.041 0.000 0.877 106 D CB 1.187 42.023 40.800 0.059 0.000 1.187 106 D HN 0.800 nan 8.370 nan 0.000 0.451 107 M N 3.329 122.766 119.600 -0.271 0.000 2.284 107 M HA 0.094 4.574 4.480 -0.000 0.000 0.351 107 M C -2.441 173.526 176.300 -0.555 0.000 1.443 107 M CA -0.410 54.321 55.300 -0.948 0.000 1.031 107 M CB 0.587 32.645 32.600 -0.903 0.000 1.893 107 M HN 0.008 nan 8.290 nan 0.000 0.456 108 P HA 0.126 nan 4.420 nan 0.000 0.279 108 P C 0.245 177.301 177.300 -0.407 0.000 1.239 108 P CA -0.626 62.281 63.100 -0.323 0.000 0.789 108 P CB 0.925 32.486 31.700 -0.232 0.000 0.933 109 C N 3.372 122.487 119.300 -0.309 0.000 2.385 109 C HA -0.214 4.246 4.460 -0.000 0.000 0.275 109 C C 2.152 176.834 174.990 -0.514 0.000 1.207 109 C CA 2.082 60.903 59.018 -0.329 0.000 1.760 109 C CB -1.575 26.096 27.740 -0.114 0.000 2.051 109 C HN 0.700 nan 8.230 nan 0.000 0.467 110 D N 0.714 120.702 120.400 -0.688 0.000 2.144 110 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 110 D C 2.162 178.084 176.300 -0.630 0.000 0.978 110 D CA 1.790 55.210 54.000 -0.966 0.000 0.833 110 D CB -0.724 39.367 40.800 -1.182 0.000 0.961 110 D HN 0.492 nan 8.370 nan 0.000 0.470 111 V N 1.154 120.745 119.914 -0.538 0.000 2.358 111 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 111 V C 2.620 178.373 176.094 -0.567 0.000 1.047 111 V CA 1.183 63.182 62.300 -0.501 0.000 1.035 111 V CB -0.628 30.885 31.823 -0.517 0.000 0.658 111 V HN 0.145 nan 8.190 nan 0.000 0.452 112 L N 0.981 121.824 121.223 -0.634 0.000 2.083 112 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 112 L C 2.370 178.767 176.870 -0.790 0.000 1.083 112 L CA 2.263 56.694 54.840 -0.682 0.000 0.752 112 L CB -0.935 40.681 42.059 -0.739 0.000 0.899 112 L HN 0.200 nan 8.230 nan 0.000 0.433 113 A N -0.245 122.100 122.820 -0.793 0.000 1.855 113 A HA -0.246 4.074 4.320 -0.000 0.000 0.215 113 A C 2.449 179.663 177.584 -0.617 0.000 1.191 113 A CA 1.849 53.547 52.037 -0.565 0.000 0.613 113 A CB -0.679 18.250 19.000 -0.117 0.000 0.829 113 A HN 0.509 nan 8.150 nan 0.000 0.442 114 K N -0.519 119.312 120.400 -0.947 0.000 2.074 114 K HA -0.268 4.052 4.320 -0.000 0.000 0.209 114 K C 2.264 178.546 176.600 -0.529 0.000 1.048 114 K CA 1.936 57.582 56.287 -1.068 0.000 0.926 114 K CB -0.169 31.821 32.500 -0.850 0.000 0.713 114 K HN 0.299 nan 8.250 nan 0.000 0.444 115 R N 0.372 120.617 120.500 -0.425 0.000 2.073 115 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 115 R C 2.206 178.369 176.300 -0.229 0.000 1.134 115 R CA 1.867 57.800 56.100 -0.280 0.000 0.952 115 R CB -0.323 29.822 30.300 -0.258 0.000 0.850 115 R HN 0.226 nan 8.270 nan 0.000 0.433 116 M N 0.138 119.594 119.600 -0.241 0.000 2.117 116 M HA -0.030 4.450 4.480 -0.000 0.000 0.262 116 M C 2.269 178.514 176.300 -0.092 0.000 1.065 116 M CA 1.871 57.100 55.300 -0.118 0.000 1.114 116 M CB -1.307 31.286 32.600 -0.012 0.000 1.361 116 M HN 0.356 nan 8.290 nan 0.000 0.408 117 A N 0.890 123.643 122.820 -0.111 0.000 1.865 117 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 117 A C 2.014 179.542 177.584 -0.094 0.000 1.191 117 A CA 2.159 54.167 52.037 -0.049 0.000 0.623 117 A CB -1.256 17.740 19.000 -0.007 0.000 0.826 117 A HN 0.653 nan 8.150 nan 0.000 0.444 118 N N -0.562 118.059 118.700 -0.133 0.000 2.137 118 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 118 N C 1.504 176.903 175.510 -0.184 0.000 1.017 118 N CA 1.194 54.168 53.050 -0.127 0.000 0.859 118 N CB -0.213 38.202 38.487 -0.120 0.000 1.002 118 N HN 0.276 nan 8.380 nan 0.000 0.428 119 L N 1.011 122.106 121.223 -0.213 0.000 2.056 119 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 119 L C 2.305 178.747 176.870 -0.713 0.000 1.078 119 L CA 1.480 56.125 54.840 -0.326 0.000 0.749 119 L CB -0.834 41.113 42.059 -0.187 0.000 0.901 119 L HN 0.031 nan 8.230 nan 0.000 0.433 120 S N -1.099 114.295 115.700 -0.510 0.000 2.356 120 S HA -0.230 4.240 4.470 -0.000 0.000 0.223 120 S C 1.831 176.157 174.600 -0.457 0.000 1.032 120 S CA 0.967 58.834 58.200 -0.554 0.000 1.005 120 S CB -0.304 62.810 63.200 -0.143 0.000 0.867 120 S HN 0.478 nan 8.310 nan 0.000 0.449 121 Q N 1.197 120.848 119.800 -0.249 0.000 2.173 121 Q HA -0.192 4.148 4.340 -0.000 0.000 0.208 121 Q C 1.984 177.881 176.000 -0.172 0.000 0.989 121 Q CA 1.558 57.278 55.803 -0.138 0.000 0.872 121 Q CB -0.536 28.156 28.738 -0.076 0.000 0.909 121 Q HN 0.596 nan 8.270 nan 0.000 0.420 122 I N 0.039 120.439 120.570 -0.284 0.000 2.286 122 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 122 I C 1.903 177.961 176.117 -0.099 0.000 1.115 122 I CA 1.128 62.309 61.300 -0.198 0.000 1.392 122 I CB -0.536 37.340 38.000 -0.206 0.000 1.065 122 I HN 0.166 nan 8.210 nan 0.000 0.418 123 Y N 0.537 120.786 120.300 -0.084 0.000 2.352 123 Y HA -0.141 4.409 4.550 -0.000 0.000 0.292 123 Y C 2.862 178.705 175.900 -0.094 0.000 1.136 123 Y CA 0.707 58.737 58.100 -0.117 0.000 1.227 123 Y CB -1.834 36.563 38.460 -0.103 0.000 0.991 123 Y HN 0.098 nan 8.280 nan 0.000 0.545 124 T N -0.349 114.225 114.554 0.034 0.000 2.821 124 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 124 T C 1.889 176.548 174.700 -0.069 0.000 1.046 124 T CA 1.775 63.863 62.100 -0.020 0.000 1.139 124 T CB -0.083 68.766 68.868 -0.031 0.000 0.871 124 T HN 0.415 nan 8.240 nan 0.000 0.454 125 Q N -0.283 119.487 119.800 -0.050 0.000 2.373 125 Q HA 0.133 4.473 4.340 -0.000 0.000 0.210 125 Q C 0.356 176.351 176.000 -0.008 0.000 0.913 125 Q CA 0.140 55.914 55.803 -0.050 0.000 0.911 125 Q CB 0.476 29.198 28.738 -0.026 0.000 1.040 125 Q HN 0.293 nan 8.270 nan 0.000 0.521 126 R N -0.435 120.077 120.500 0.019 0.000 2.407 126 R HA 0.439 4.779 4.340 -0.000 0.000 0.303 126 R C 0.343 176.672 176.300 0.048 0.000 0.981 126 R CA 0.273 56.419 56.100 0.075 0.000 0.905 126 R CB 1.404 31.774 30.300 0.117 0.000 1.099 126 R HN 0.114 nan 8.270 nan 0.000 0.459 127 A N 3.077 125.967 122.820 0.116 0.000 1.930 127 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 127 A C 1.843 179.492 177.584 0.108 0.000 1.175 127 A CA 1.141 53.235 52.037 0.095 0.000 0.627 127 A CB -0.639 18.424 19.000 0.105 0.000 0.815 127 A HN 0.916 nan 8.150 nan 0.000 0.443 128 Y N -2.120 118.193 120.300 0.021 0.000 2.403 128 Y HA 0.166 4.716 4.550 -0.000 0.000 0.291 128 Y C 0.735 176.632 175.900 -0.005 0.000 1.143 128 Y CA 0.166 58.272 58.100 0.011 0.000 1.257 128 Y CB -0.258 38.209 38.460 0.011 0.000 0.984 128 Y HN 0.071 nan 8.280 nan 0.000 0.550 129 M N 3.422 122.714 119.600 -0.513 0.000 2.144 129 M HA 0.261 4.741 4.480 -0.000 0.000 0.356 129 M C -0.067 176.090 176.300 -0.238 0.000 1.217 129 M CA -0.588 54.431 55.300 -0.469 0.000 1.087 129 M CB 1.274 33.592 32.600 -0.470 0.000 1.609 129 M HN 0.394 nan 8.290 nan 0.000 0.467 130 R N 3.506 123.865 120.500 -0.236 0.000 2.459 130 R HA 0.673 5.013 4.340 -0.000 0.000 0.281 130 R C -2.732 173.473 176.300 -0.158 0.000 1.050 130 R CA -1.303 54.716 56.100 -0.135 0.000 1.055 130 R CB -0.061 30.175 30.300 -0.106 0.000 1.045 130 R HN 0.253 nan 8.270 nan 0.000 0.495 131 P HA 0.056 nan 4.420 nan 0.000 0.274 131 P C -0.818 176.475 177.300 -0.012 0.000 1.260 131 P CA -0.381 62.767 63.100 0.081 0.000 0.793 131 P CB 0.503 32.255 31.700 0.088 0.000 1.048 132 L N 0.384 121.635 121.223 0.047 0.000 2.295 132 L HA 0.443 4.783 4.340 -0.000 0.000 0.285 132 L C 1.181 178.046 176.870 -0.009 0.000 1.035 132 L CA -0.501 54.334 54.840 -0.008 0.000 0.806 132 L CB 1.120 43.193 42.059 0.023 0.000 1.214 132 L HN 0.462 nan 8.230 nan 0.000 0.426 133 G N 3.749 112.542 108.800 -0.012 0.000 3.101 133 G HA2 0.429 4.389 3.960 -0.000 0.000 0.272 133 G HA3 0.429 4.389 3.960 -0.000 0.000 0.272 133 G C -0.285 174.601 174.900 -0.022 0.000 0.801 133 G CA -0.020 45.071 45.100 -0.015 0.000 1.978 133 G HN 0.423 nan 8.290 nan 0.000 0.591 134 V N -0.950 118.932 119.914 -0.054 0.000 3.242 134 V HA 0.718 4.838 4.120 -0.000 0.000 0.298 134 V C -0.850 175.199 176.094 -0.075 0.000 1.352 134 V CA -1.508 60.771 62.300 -0.035 0.000 1.052 134 V CB 1.867 33.692 31.823 0.003 0.000 1.101 134 V HN 0.188 nan 8.190 nan 0.000 0.446 135 I N 2.198 122.736 120.570 -0.053 0.000 2.545 135 I HA 0.609 4.779 4.170 -0.000 0.000 0.292 135 I C -1.091 174.987 176.117 -0.065 0.000 1.040 135 I CA -0.774 60.494 61.300 -0.054 0.000 1.068 135 I CB 2.130 40.111 38.000 -0.033 0.000 1.251 135 I HN 0.514 nan 8.210 nan 0.000 0.424 136 L N 4.866 126.031 121.223 -0.096 0.000 2.356 136 L HA 0.557 4.897 4.340 -0.000 0.000 0.277 136 L C -0.608 176.060 176.870 -0.337 0.000 0.996 136 L CA -0.523 54.141 54.840 -0.294 0.000 0.822 136 L CB 1.919 43.719 42.059 -0.431 0.000 1.256 136 L HN 0.482 nan 8.230 nan 0.000 0.413 137 T N 2.581 116.917 114.554 -0.362 0.000 2.779 137 T HA 0.594 4.944 4.350 -0.000 0.000 0.280 137 T C -0.614 173.883 174.700 -0.339 0.000 0.987 137 T CA -0.215 61.770 62.100 -0.191 0.000 0.966 137 T CB 0.632 69.451 68.868 -0.082 0.000 0.933 137 T HN 0.136 nan 8.240 nan 0.000 0.442 138 F N 2.844 122.841 119.950 0.078 0.000 2.427 138 F HA 0.614 5.141 4.527 -0.000 0.000 0.346 138 F C 0.366 176.195 175.800 0.048 0.000 1.120 138 F CA -0.952 57.059 58.000 0.018 0.000 1.033 138 F CB 1.534 40.544 39.000 0.017 0.000 1.126 138 F HN 0.320 nan 8.300 nan 0.000 0.462 139 V N 0.398 120.379 119.914 0.113 0.000 2.914 139 V HA 0.988 5.108 4.120 -0.000 0.000 0.314 139 V C -0.578 175.533 176.094 0.028 0.000 1.084 139 V CA -0.754 61.595 62.300 0.082 0.000 0.963 139 V CB 1.470 33.318 31.823 0.040 0.000 1.025 139 V HN 0.909 nan 8.190 nan 0.000 0.432 140 S N 1.211 116.957 115.700 0.077 0.000 2.688 140 S HA 0.533 5.003 4.470 -0.000 0.000 0.266 140 S C -1.423 173.227 174.600 0.084 0.000 1.061 140 S CA -0.398 57.842 58.200 0.067 0.000 0.844 140 S CB 1.230 64.448 63.200 0.030 0.000 1.103 140 S HN 1.619 nan 8.310 nan 0.000 0.471 141 V N 2.277 122.238 119.914 0.078 0.000 2.257 141 V HA 0.382 4.502 4.120 -0.000 0.000 0.269 141 V C 0.613 176.745 176.094 0.063 0.000 1.040 141 V CA -0.244 62.101 62.300 0.075 0.000 0.813 141 V CB -0.098 31.772 31.823 0.077 0.000 1.065 141 V HN 0.966 nan 8.190 nan 0.000 0.457 142 D N 2.743 123.177 120.400 0.057 0.000 2.025 142 D HA -0.025 4.615 4.640 -0.000 0.000 0.270 142 D C 1.596 177.923 176.300 0.045 0.000 1.135 142 D CA 0.728 54.752 54.000 0.040 0.000 0.978 142 D CB 0.395 41.211 40.800 0.026 0.000 1.178 142 D HN 0.609 nan 8.370 nan 0.000 0.487 143 E N -1.263 118.954 120.200 0.027 0.000 2.707 143 E HA -0.329 4.021 4.350 -0.000 0.000 0.265 143 E C 2.017 178.632 176.600 0.025 0.000 1.134 143 E CA 1.704 58.115 56.400 0.018 0.000 1.381 143 E CB -0.638 29.065 29.700 0.006 0.000 1.212 143 E HN 0.436 nan 8.360 nan 0.000 0.419 144 L N -0.675 120.568 121.223 0.034 0.000 2.307 144 L HA 0.157 4.497 4.340 -0.000 0.000 0.211 144 L C 1.415 178.320 176.870 0.059 0.000 1.099 144 L CA 0.517 55.387 54.840 0.051 0.000 0.816 144 L CB -0.208 41.895 42.059 0.072 0.000 0.952 144 L HN 0.381 nan 8.230 nan 0.000 0.455 145 G N -0.249 108.586 108.800 0.057 0.000 2.582 145 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.222 145 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.222 145 G C -2.759 172.185 174.900 0.073 0.000 1.311 145 G CA -1.146 43.989 45.100 0.058 0.000 0.915 145 G HN -0.050 nan 8.290 nan 0.000 0.528 146 P HA 0.355 nan 4.420 nan 0.000 0.263 146 P C -0.256 177.102 177.300 0.097 0.000 1.175 146 P CA 0.772 63.916 63.100 0.073 0.000 0.761 146 P CB 0.758 32.489 31.700 0.051 0.000 0.794 147 S N 2.198 117.975 115.700 0.127 0.000 2.541 147 S HA 0.682 5.152 4.470 -0.000 0.000 0.271 147 S C -0.764 173.959 174.600 0.204 0.000 1.133 147 S CA -0.493 57.830 58.200 0.205 0.000 0.876 147 S CB 1.049 64.458 63.200 0.349 0.000 1.105 147 S HN 0.227 nan 8.310 nan 0.000 0.470 148 I N 2.350 123.008 120.570 0.147 0.000 2.548 148 I HA 0.428 4.598 4.170 -0.000 0.000 0.287 148 I C -1.831 174.292 176.117 0.011 0.000 1.103 148 I CA -0.508 60.878 61.300 0.142 0.000 1.049 148 I CB 1.636 39.690 38.000 0.091 0.000 1.232 148 I HN 0.579 nan 8.210 nan 0.000 0.429 149 Y N 4.600 125.048 120.300 0.248 0.000 2.406 149 Y HA 0.535 5.085 4.550 -0.000 0.000 0.340 149 Y C -0.281 175.835 175.900 0.360 0.000 0.975 149 Y CA -0.729 57.546 58.100 0.292 0.000 1.056 149 Y CB 2.532 41.151 38.460 0.265 0.000 1.210 149 Y HN 0.402 nan 8.280 nan 0.000 0.448 150 K N 1.668 122.348 120.400 0.466 0.000 2.316 150 K HA 0.729 5.049 4.320 -0.000 0.000 0.251 150 K C -0.963 175.870 176.600 0.388 0.000 0.934 150 K CA -0.577 55.938 56.287 0.380 0.000 0.802 150 K CB 1.616 34.351 32.500 0.391 0.000 1.171 150 K HN 0.747 nan 8.250 nan 0.000 0.426 151 T N -0.469 114.263 114.554 0.296 0.000 2.906 151 T HA 0.608 4.958 4.350 -0.000 0.000 0.295 151 T C -0.971 173.834 174.700 0.176 0.000 1.075 151 T CA -0.832 61.440 62.100 0.286 0.000 1.005 151 T CB 1.593 70.630 68.868 0.282 0.000 1.136 151 T HN 0.657 nan 8.240 nan 0.000 0.498 152 D N -0.067 120.429 120.400 0.160 0.000 2.614 152 D HA 0.530 5.170 4.640 -0.000 0.000 0.264 152 D C -2.424 173.800 176.300 -0.127 0.000 1.092 152 D CA -2.075 51.899 54.000 -0.044 0.000 1.071 152 D CB 0.605 41.396 40.800 -0.015 0.000 1.443 152 D HN 0.231 nan 8.370 nan 0.000 0.528 153 P HA 0.030 nan 4.420 nan 0.000 0.228 153 P C 0.781 178.073 177.300 -0.013 0.000 1.151 153 P CA 1.238 64.203 63.100 -0.225 0.000 0.770 153 P CB 0.062 31.544 31.700 -0.364 0.000 0.786 154 A N -0.876 122.020 122.820 0.126 0.000 2.123 154 A HA 0.395 4.715 4.320 -0.000 0.000 0.214 154 A C 1.766 179.451 177.584 0.168 0.000 1.152 154 A CA 1.047 53.235 52.037 0.251 0.000 0.728 154 A CB -1.013 18.229 19.000 0.403 0.000 0.814 154 A HN 0.248 nan 8.150 nan 0.000 0.464 155 G N -2.677 106.213 108.800 0.150 0.000 2.163 155 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.213 155 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.213 155 G C 0.033 175.064 174.900 0.218 0.000 0.991 155 G CA 0.159 45.329 45.100 0.116 0.000 0.653 155 G HN 0.803 nan 8.290 nan 0.000 0.518 156 Y N 1.061 121.451 120.300 0.150 0.000 2.304 156 Y HA 0.608 5.158 4.550 -0.000 0.000 0.327 156 Y C 0.106 176.145 175.900 0.232 0.000 1.209 156 Y CA -0.378 57.821 58.100 0.165 0.000 1.299 156 Y CB 0.629 39.182 38.460 0.156 0.000 1.249 156 Y HN 0.721 nan 8.280 nan 0.000 0.519 157 Y N 4.294 124.327 120.300 -0.445 0.000 2.552 157 Y HA 0.687 5.237 4.550 -0.000 0.000 0.337 157 Y C -2.231 173.391 175.900 -0.463 0.000 1.094 157 Y CA -1.247 56.718 58.100 -0.224 0.000 1.028 157 Y CB 1.104 39.530 38.460 -0.056 0.000 1.321 157 Y HN 0.731 nan 8.280 nan 0.000 0.456 158 V N 1.886 121.504 119.914 -0.493 0.000 3.278 158 V HA 0.839 4.959 4.120 -0.000 0.000 0.288 158 V C -0.847 174.910 176.094 -0.562 0.000 1.514 158 V CA -0.102 61.784 62.300 -0.689 0.000 1.051 158 V CB 2.017 33.419 31.823 -0.703 0.000 1.163 158 V HN 1.500 nan 8.190 nan 0.000 0.458 159 G N 1.836 110.204 108.800 -0.720 0.000 2.389 159 G HA2 0.682 4.642 3.960 -0.000 0.000 0.317 159 G HA3 0.682 4.642 3.960 -0.000 0.000 0.317 159 G C -1.804 172.617 174.900 -0.799 0.000 1.137 159 G CA -0.333 44.144 45.100 -1.039 0.000 0.870 159 G HN 0.681 nan 8.290 nan 0.000 0.496 160 Y N -0.154 119.933 120.300 -0.355 0.000 2.499 160 Y HA 0.343 4.893 4.550 -0.000 0.000 0.347 160 Y C 1.357 177.178 175.900 -0.131 0.000 0.987 160 Y CA -0.956 57.042 58.100 -0.171 0.000 1.044 160 Y CB 2.851 41.251 38.460 -0.100 0.000 1.245 160 Y HN 0.520 nan 8.280 nan 0.000 0.461 161 K N 1.636 122.095 120.400 0.098 0.000 2.062 161 K HA 0.252 4.572 4.320 -0.000 0.000 0.205 161 K C 0.148 176.772 176.600 0.040 0.000 1.051 161 K CA 1.237 57.547 56.287 0.037 0.000 0.941 161 K CB 0.166 32.684 32.500 0.029 0.000 0.719 161 K HN 0.620 nan 8.250 nan 0.000 0.440 162 A N -0.152 122.709 122.820 0.067 0.000 2.610 162 A HA 0.600 4.920 4.320 -0.000 0.000 0.291 162 A C -0.948 176.606 177.584 -0.049 0.000 1.086 162 A CA -0.549 51.499 52.037 0.019 0.000 0.677 162 A CB 2.002 21.011 19.000 0.015 0.000 1.278 162 A HN -0.039 nan 8.150 nan 0.000 0.414 163 T N -1.406 113.072 114.554 -0.126 0.000 2.718 163 T HA 0.809 5.159 4.350 -0.000 0.000 0.306 163 T C -1.554 173.040 174.700 -0.177 0.000 1.485 163 T CA 0.457 62.378 62.100 -0.298 0.000 0.997 163 T CB 1.405 69.825 68.868 -0.747 0.000 1.504 163 T HN 2.490 nan 8.240 nan 0.000 0.497 164 A N 0.982 123.691 122.820 -0.186 0.000 2.606 164 A HA 0.861 5.181 4.320 -0.000 0.000 0.293 164 A C -1.044 176.485 177.584 -0.091 0.000 1.082 164 A CA -0.600 51.380 52.037 -0.095 0.000 0.685 164 A CB 1.879 20.852 19.000 -0.044 0.000 1.284 164 A HN 0.877 nan 8.150 nan 0.000 0.408 165 T N -0.223 114.299 114.554 -0.055 0.000 2.982 165 T HA 0.835 5.185 4.350 -0.000 0.000 0.321 165 T C -0.070 174.615 174.700 -0.025 0.000 1.229 165 T CA 0.074 62.152 62.100 -0.037 0.000 1.044 165 T CB 1.673 70.517 68.868 -0.040 0.000 1.184 165 T HN 2.516 nan 8.240 nan 0.000 0.477 166 G N 2.304 111.097 108.800 -0.011 0.000 2.369 166 G HA2 0.255 4.215 3.960 -0.000 0.000 0.295 166 G HA3 0.255 4.215 3.960 -0.000 0.000 0.295 166 G C -2.778 172.122 174.900 -0.000 0.000 1.298 166 G CA -0.693 44.398 45.100 -0.015 0.000 0.940 166 G HN 0.475 nan 8.290 nan 0.000 0.536 167 P HA 0.057 nan 4.420 nan 0.000 0.216 167 P C 1.069 178.372 177.300 0.005 0.000 1.153 167 P CA 1.304 64.406 63.100 0.004 0.000 0.848 167 P CB 0.101 31.799 31.700 -0.002 0.000 0.787 168 K N 0.083 120.486 120.400 0.005 0.000 2.827 168 K HA 0.059 4.379 4.320 -0.000 0.000 0.222 168 K C 1.610 178.215 176.600 0.008 0.000 1.114 168 K CA -0.130 56.161 56.287 0.007 0.000 1.206 168 K CB -0.075 32.431 32.500 0.010 0.000 1.035 168 K HN 0.141 nan 8.250 nan 0.000 0.464 169 Q N 1.382 121.185 119.800 0.006 0.000 2.030 169 Q HA -0.271 4.069 4.340 -0.000 0.000 0.204 169 Q C 1.874 177.875 176.000 0.003 0.000 0.986 169 Q CA 1.871 57.675 55.803 0.001 0.000 0.843 169 Q CB 0.210 28.950 28.738 0.003 0.000 0.904 169 Q HN 0.303 nan 8.270 nan 0.000 0.420 170 Q N 0.621 120.425 119.800 0.006 0.000 2.135 170 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 170 Q C 1.646 177.651 176.000 0.009 0.000 0.981 170 Q CA 2.187 57.994 55.803 0.007 0.000 0.856 170 Q CB -0.066 28.676 28.738 0.006 0.000 0.902 170 Q HN 0.392 nan 8.270 nan 0.000 0.425 171 E N -0.317 119.888 120.200 0.009 0.000 2.047 171 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 171 E C 1.938 178.549 176.600 0.018 0.000 0.987 171 E CA 1.295 57.701 56.400 0.010 0.000 0.799 171 E CB -0.229 29.475 29.700 0.006 0.000 0.752 171 E HN 0.429 nan 8.360 nan 0.000 0.449 172 I N 0.673 121.256 120.570 0.021 0.000 2.127 172 I HA -0.323 3.847 4.170 -0.000 0.000 0.241 172 I C 2.143 178.281 176.117 0.035 0.000 1.075 172 I CA 1.538 62.857 61.300 0.033 0.000 1.334 172 I CB -0.684 37.333 38.000 0.030 0.000 1.040 172 I HN 0.129 nan 8.210 nan 0.000 0.405 173 T N 0.397 114.963 114.554 0.019 0.000 2.635 173 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 173 T C 1.951 176.672 174.700 0.035 0.000 1.040 173 T CA 2.485 64.596 62.100 0.018 0.000 1.156 173 T CB -0.873 67.998 68.868 0.005 0.000 0.863 173 T HN 0.573 nan 8.240 nan 0.000 0.430 174 T N 1.919 116.492 114.554 0.031 0.000 2.665 174 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 174 T C 1.890 176.619 174.700 0.048 0.000 1.035 174 T CA 1.516 63.637 62.100 0.034 0.000 1.151 174 T CB -0.724 68.158 68.868 0.024 0.000 0.862 174 T HN 0.388 nan 8.240 nan 0.000 0.438 175 N N 1.605 120.337 118.700 0.053 0.000 2.036 175 N HA -0.118 4.622 4.740 -0.000 0.000 0.195 175 N C 2.003 177.587 175.510 0.123 0.000 1.037 175 N CA 1.758 54.855 53.050 0.077 0.000 0.855 175 N CB -0.384 38.147 38.487 0.072 0.000 1.033 175 N HN 0.463 nan 8.380 nan 0.000 0.423 176 L N 1.169 122.463 121.223 0.119 0.000 2.017 176 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 176 L C 2.505 179.437 176.870 0.103 0.000 1.073 176 L CA 1.198 56.117 54.840 0.133 0.000 0.745 176 L CB -0.527 41.596 42.059 0.107 0.000 0.894 176 L HN 0.225 nan 8.230 nan 0.000 0.432 177 E N 0.432 120.676 120.200 0.075 0.000 2.097 177 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 177 E C 0.567 177.206 176.600 0.065 0.000 1.000 177 E CA 1.031 57.468 56.400 0.061 0.000 0.804 177 E CB -0.460 29.269 29.700 0.048 0.000 0.740 177 E HN 0.563 nan 8.360 nan 0.000 0.454 178 N N 1.586 120.329 118.700 0.072 0.000 2.484 178 N HA -0.035 4.705 4.740 -0.000 0.000 0.295 178 N C 0.195 175.760 175.510 0.091 0.000 1.240 178 N CA 0.065 53.158 53.050 0.072 0.000 1.085 178 N CB 0.302 38.829 38.487 0.068 0.000 1.465 178 N HN 0.072 nan 8.380 nan 0.000 0.496 179 K N 1.045 121.456 120.400 0.019 0.000 2.374 179 K HA 0.158 4.478 4.320 -0.000 0.000 0.196 179 K C 0.285 176.888 176.600 0.006 0.000 1.023 179 K CA 0.008 56.303 56.287 0.013 0.000 1.103 179 K CB 0.536 33.043 32.500 0.012 0.000 0.848 179 K HN 0.345 nan 8.250 nan 0.000 0.528 187 E N 2.341 122.241 120.200 -0.500 0.000 2.068 187 E HA -0.228 4.122 4.350 -0.000 0.000 0.207 187 E C 2.034 178.590 176.600 -0.073 0.000 1.032 187 E CA 3.039 59.167 56.400 -0.453 0.000 0.839 187 E CB -0.194 29.107 29.700 -0.664 0.000 0.758 187 E HN -0.007 nan 8.360 nan 0.000 0.457 188 K N 0.191 120.555 120.400 -0.061 0.000 2.057 188 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 188 K C 2.240 178.909 176.600 0.116 0.000 1.049 188 K CA 0.967 57.273 56.287 0.032 0.000 0.931 188 K CB -0.631 31.880 32.500 0.019 0.000 0.714 188 K HN 0.094 nan 8.250 nan 0.000 0.440 189 V N 1.395 121.376 119.914 0.111 0.000 2.332 189 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 189 V C 2.545 178.758 176.094 0.198 0.000 1.055 189 V CA 1.469 63.842 62.300 0.121 0.000 1.038 189 V CB -0.503 31.373 31.823 0.087 0.000 0.651 189 V HN -0.016 nan 8.190 nan 0.000 0.450 190 V N -0.139 119.900 119.914 0.209 0.000 2.287 190 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 190 V C 2.367 178.572 176.094 0.184 0.000 1.053 190 V CA 2.223 64.645 62.300 0.203 0.000 1.027 190 V CB -0.736 31.242 31.823 0.259 0.000 0.646 190 V HN 0.619 nan 8.190 nan 0.000 0.447 191 E N -0.346 119.955 120.200 0.167 0.000 2.012 191 E HA -0.276 4.074 4.350 -0.000 0.000 0.197 191 E C 2.037 178.759 176.600 0.204 0.000 1.007 191 E CA 1.878 58.367 56.400 0.149 0.000 0.816 191 E CB -0.399 29.367 29.700 0.111 0.000 0.762 191 E HN 0.544 nan 8.360 nan 0.000 0.451 192 F N 1.711 121.718 119.950 0.094 0.000 2.045 192 F HA -0.362 4.165 4.527 -0.000 0.000 0.297 192 F C 2.203 178.095 175.800 0.153 0.000 1.114 192 F CA 1.959 60.037 58.000 0.130 0.000 1.207 192 F CB -0.727 38.283 39.000 0.017 0.000 0.964 192 F HN 0.013 nan 8.300 nan 0.000 0.486 193 A N 0.875 123.997 122.820 0.504 0.000 1.884 193 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 193 A C 2.360 180.040 177.584 0.160 0.000 1.197 193 A CA 2.502 54.741 52.037 0.337 0.000 0.637 193 A CB -1.415 17.729 19.000 0.240 0.000 0.827 193 A HN 0.570 nan 8.150 nan 0.000 0.450 194 I N -1.107 119.538 120.570 0.126 0.000 2.315 194 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 194 I C 2.632 178.826 176.117 0.128 0.000 1.117 194 I CA 1.587 62.947 61.300 0.099 0.000 1.404 194 I CB -0.841 37.203 38.000 0.074 0.000 1.071 194 I HN 0.278 nan 8.210 nan 0.000 0.419 195 T N -0.255 114.342 114.554 0.072 0.000 2.580 195 T HA -0.236 4.114 4.350 -0.000 0.000 0.265 195 T C 1.783 176.419 174.700 -0.106 0.000 1.063 195 T CA 1.522 63.610 62.100 -0.020 0.000 1.170 195 T CB -0.490 68.339 68.868 -0.065 0.000 0.863 195 T HN 0.414 nan 8.240 nan 0.000 0.418 196 H N -0.106 118.803 119.070 -0.269 0.000 2.543 196 H HA 0.038 4.594 4.556 -0.000 0.000 0.286 196 H C 2.171 177.458 175.328 -0.068 0.000 1.037 196 H CA 1.046 56.944 56.048 -0.248 0.000 1.250 196 H CB -0.111 29.370 29.762 -0.469 0.000 1.373 196 H HN 0.344 nan 8.280 nan 0.000 0.580 197 M N 0.275 119.941 119.600 0.112 0.000 2.216 197 M HA -0.032 4.448 4.480 -0.000 0.000 0.264 197 M C 2.001 178.410 176.300 0.183 0.000 1.080 197 M CA 1.067 56.470 55.300 0.172 0.000 1.153 197 M CB 0.155 32.886 32.600 0.218 0.000 1.356 197 M HN 0.057 nan 8.290 nan 0.000 0.432 198 I N 0.608 121.290 120.570 0.188 0.000 2.142 198 I HA -0.326 3.844 4.170 -0.000 0.000 0.240 198 I C 1.633 177.703 176.117 -0.078 0.000 1.078 198 I CA 1.656 62.948 61.300 -0.013 0.000 1.343 198 I CB -0.806 37.172 38.000 -0.037 0.000 1.046 198 I HN 0.301 nan 8.210 nan 0.000 0.405 199 D N 0.807 121.150 120.400 -0.095 0.000 2.220 199 D HA -0.215 4.425 4.640 -0.000 0.000 0.198 199 D C 1.972 178.221 176.300 -0.084 0.000 1.001 199 D CA 1.747 55.668 54.000 -0.132 0.000 0.875 199 D CB -0.001 40.654 40.800 -0.242 0.000 0.921 199 D HN 0.425 nan 8.370 nan 0.000 0.454 200 A N -0.889 121.905 122.820 -0.043 0.000 2.063 200 A HA 0.173 4.493 4.320 -0.000 0.000 0.211 200 A C 1.924 179.497 177.584 -0.019 0.000 1.177 200 A CA 0.027 52.053 52.037 -0.020 0.000 0.759 200 A CB 0.039 19.046 19.000 0.011 0.000 0.857 200 A HN 0.176 nan 8.150 nan 0.000 0.468 201 L N -1.028 120.182 121.223 -0.021 0.000 2.446 201 L HA 0.182 4.522 4.340 -0.000 0.000 0.219 201 L C 1.561 178.381 176.870 -0.083 0.000 1.116 201 L CA 0.672 55.492 54.840 -0.034 0.000 0.844 201 L CB -0.363 41.694 42.059 -0.003 0.000 0.970 201 L HN 0.544 nan 8.230 nan 0.000 0.457 202 G N 1.626 110.361 108.800 -0.109 0.000 2.246 202 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.273 202 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.273 202 G C 0.030 174.832 174.900 -0.163 0.000 1.055 202 G CA 0.532 45.561 45.100 -0.118 0.000 0.851 202 G HN 0.343 nan 8.290 nan 0.000 0.500 203 T N -0.982 113.411 114.554 -0.268 0.000 2.916 203 T HA 0.579 4.929 4.350 -0.000 0.000 0.305 203 T C -0.571 173.787 174.700 -0.570 0.000 1.119 203 T CA -0.757 61.125 62.100 -0.365 0.000 1.008 203 T CB 2.494 71.131 68.868 -0.384 0.000 1.129 203 T HN 0.241 nan 8.240 nan 0.000 0.480 204 E N 0.729 120.678 120.200 -0.417 0.000 2.283 204 E HA 0.660 5.010 4.350 -0.000 0.000 0.271 204 E C -1.309 175.051 176.600 -0.400 0.000 1.031 204 E CA -0.390 55.802 56.400 -0.346 0.000 0.868 204 E CB 0.693 30.303 29.700 -0.151 0.000 1.094 204 E HN 0.459 nan 8.360 nan 0.000 0.401 205 F N 0.794 120.739 119.950 -0.008 0.000 2.522 205 F HA 0.417 4.944 4.527 -0.000 0.000 0.324 205 F C 0.581 176.382 175.800 0.002 0.000 1.077 205 F CA -0.866 57.133 58.000 -0.002 0.000 0.944 205 F CB 1.868 40.870 39.000 0.002 0.000 1.175 205 F HN 0.434 nan 8.300 nan 0.000 0.468 206 S N 1.181 117.015 115.700 0.224 0.000 2.767 206 S HA 0.337 4.807 4.470 -0.000 0.000 0.300 206 S C 0.879 175.540 174.600 0.102 0.000 1.123 206 S CA -0.639 57.634 58.200 0.122 0.000 0.992 206 S CB 1.573 64.822 63.200 0.081 0.000 1.138 206 S HN 0.799 nan 8.310 nan 0.000 0.550 207 K N 0.459 120.897 120.400 0.064 0.000 2.148 207 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 207 K C 0.421 177.038 176.600 0.028 0.000 1.050 207 K CA 1.329 57.640 56.287 0.041 0.000 0.942 207 K CB -0.607 31.914 32.500 0.035 0.000 0.724 207 K HN 0.454 nan 8.250 nan 0.000 0.446 208 N N 1.195 119.916 118.700 0.034 0.000 2.313 208 N HA 0.005 4.745 4.740 -0.000 0.000 0.207 208 N C -0.232 175.296 175.510 0.029 0.000 1.141 208 N CA 0.397 53.462 53.050 0.025 0.000 0.830 208 N CB 0.664 39.167 38.487 0.026 0.000 1.008 208 N HN 0.295 nan 8.380 nan 0.000 0.481 209 D N -0.481 119.942 120.400 0.038 0.000 2.441 209 D HA 0.190 4.830 4.640 -0.000 0.000 0.210 209 D C 0.540 176.806 176.300 -0.057 0.000 1.102 209 D CA 0.072 54.102 54.000 0.051 0.000 0.840 209 D CB 1.508 42.415 40.800 0.179 0.000 0.990 209 D HN 0.161 nan 8.370 nan 0.000 0.505 210 L N 0.229 121.384 121.223 -0.113 0.000 2.298 210 L HA 0.523 4.863 4.340 -0.000 0.000 0.268 210 L C -0.322 176.483 176.870 -0.109 0.000 1.010 210 L CA -0.655 54.062 54.840 -0.205 0.000 0.812 210 L CB 2.188 44.087 42.059 -0.266 0.000 1.331 210 L HN -0.237 nan 8.230 nan 0.000 0.450 211 E N 0.302 120.435 120.200 -0.112 0.000 2.349 211 E HA 0.434 4.784 4.350 -0.000 0.000 0.290 211 E C -1.981 174.577 176.600 -0.069 0.000 0.901 211 E CA -0.342 56.017 56.400 -0.067 0.000 0.800 211 E CB 2.123 31.798 29.700 -0.042 0.000 1.303 211 E HN 0.231 nan 8.360 nan 0.000 0.397 212 V N 2.361 122.236 119.914 -0.065 0.000 2.680 212 V HA 0.881 5.001 4.120 -0.000 0.000 0.309 212 V C 0.334 176.349 176.094 -0.132 0.000 1.052 212 V CA -0.503 61.755 62.300 -0.070 0.000 0.908 212 V CB 1.948 33.746 31.823 -0.041 0.000 1.001 212 V HN 0.691 nan 8.190 nan 0.000 0.431 213 G N 2.164 110.881 108.800 -0.138 0.000 2.617 213 G HA2 0.690 4.650 3.960 -0.000 0.000 0.306 213 G HA3 0.690 4.650 3.960 -0.000 0.000 0.306 213 G C -1.510 173.184 174.900 -0.344 0.000 1.360 213 G CA -0.509 44.424 45.100 -0.278 0.000 0.983 213 G HN 0.584 nan 8.290 nan 0.000 0.496 214 V N 0.363 119.757 119.914 -0.866 0.000 2.823 214 V HA 0.882 5.002 4.120 -0.000 0.000 0.312 214 V C 0.034 175.692 176.094 -0.726 0.000 1.072 214 V CA -0.893 60.915 62.300 -0.820 0.000 0.937 214 V CB 1.823 32.831 31.823 -1.359 0.000 1.013 214 V HN 1.253 nan 8.190 nan 0.000 0.430 215 A N 2.305 124.986 122.820 -0.230 0.000 2.353 215 A HA 0.896 5.216 4.320 -0.000 0.000 0.299 215 A C -0.149 177.443 177.584 0.012 0.000 1.089 215 A CA -0.265 51.784 52.037 0.020 0.000 0.736 215 A CB 1.574 20.703 19.000 0.214 0.000 1.195 215 A HN 0.993 nan 8.150 nan 0.000 0.447 216 T N -0.825 113.770 114.554 0.067 0.000 2.807 216 T HA 0.614 4.964 4.350 -0.000 0.000 0.277 216 T C 0.060 174.826 174.700 0.110 0.000 1.006 216 T CA -0.945 61.217 62.100 0.104 0.000 1.006 216 T CB 0.795 69.752 68.868 0.148 0.000 1.274 216 T HN 0.739 nan 8.240 nan 0.000 0.569 217 K N 1.379 121.840 120.400 0.103 0.000 2.430 217 K HA 0.133 4.453 4.320 -0.000 0.000 0.280 217 K C -0.348 176.306 176.600 0.090 0.000 1.063 217 K CA 0.424 56.764 56.287 0.088 0.000 1.071 217 K CB -0.869 31.678 32.500 0.079 0.000 0.899 217 K HN 0.673 nan 8.250 nan 0.000 0.473 221 F N 5.466 125.480 119.950 0.108 0.000 2.493 221 F HA 0.684 5.211 4.527 -0.000 0.000 0.329 221 F C -1.490 174.378 175.800 0.114 0.000 1.126 221 F CA -0.561 57.453 58.000 0.025 0.000 0.937 221 F CB 0.863 39.859 39.000 -0.007 0.000 1.146 221 F HN 0.426 nan 8.300 nan 0.000 0.442 222 F N 2.058 121.416 119.950 -0.988 0.000 2.599 222 F HA 0.723 5.250 4.527 -0.000 0.000 0.311 222 F C -0.946 174.311 175.800 -0.905 0.000 1.076 222 F CA -1.079 56.447 58.000 -0.790 0.000 0.937 222 F CB 1.381 40.107 39.000 -0.458 0.000 1.282 222 F HN 0.470 nan 8.300 nan 0.000 0.460 223 T N 1.286 115.598 114.554 -0.404 0.000 2.795 223 T HA 0.641 4.991 4.350 -0.000 0.000 0.282 223 T C -0.247 174.393 174.700 -0.101 0.000 0.980 223 T CA -0.760 61.154 62.100 -0.310 0.000 1.012 223 T CB 0.992 69.757 68.868 -0.171 0.000 0.936 223 T HN 0.763 nan 8.240 nan 0.000 0.457 224 L N 2.819 123.992 121.223 -0.083 0.000 2.472 224 L HA 0.414 4.754 4.340 -0.000 0.000 0.260 224 L C 1.239 178.119 176.870 0.016 0.000 1.209 224 L CA -0.761 54.099 54.840 0.033 0.000 0.817 224 L CB 0.481 42.585 42.059 0.074 0.000 1.106 224 L HN 0.953 nan 8.230 nan 0.000 0.479 225 S N -0.134 115.590 115.700 0.041 0.000 2.745 225 S HA 0.551 5.021 4.470 -0.000 0.000 0.292 225 S C 0.795 175.412 174.600 0.029 0.000 1.133 225 S CA -0.277 57.937 58.200 0.022 0.000 0.998 225 S CB 1.596 64.809 63.200 0.022 0.000 1.087 225 S HN 0.670 nan 8.310 nan 0.000 0.551 226 A N 1.097 123.928 122.820 0.019 0.000 1.849 226 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 226 A C 2.126 179.730 177.584 0.033 0.000 1.202 226 A CA 1.833 53.883 52.037 0.021 0.000 0.629 226 A CB -1.324 17.686 19.000 0.017 0.000 0.834 226 A HN 0.876 nan 8.150 nan 0.000 0.447 227 E N 0.182 120.402 120.200 0.033 0.000 2.086 227 E HA -0.246 4.104 4.350 -0.000 0.000 0.200 227 E C 1.829 178.462 176.600 0.053 0.000 1.012 227 E CA 1.813 58.235 56.400 0.037 0.000 0.812 227 E CB -0.722 28.997 29.700 0.032 0.000 0.743 227 E HN 0.823 nan 8.360 nan 0.000 0.453 228 N N 0.355 119.098 118.700 0.072 0.000 2.104 228 N HA -0.129 4.611 4.740 -0.000 0.000 0.190 228 N C 2.147 177.726 175.510 0.115 0.000 1.024 228 N CA 1.097 54.217 53.050 0.117 0.000 0.853 228 N CB -0.198 38.388 38.487 0.166 0.000 1.008 228 N HN 0.127 nan 8.380 nan 0.000 0.424 229 I N 0.851 121.473 120.570 0.088 0.000 2.179 229 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 229 I C 2.549 178.702 176.117 0.060 0.000 1.088 229 I CA 1.118 62.460 61.300 0.071 0.000 1.357 229 I CB -0.284 37.738 38.000 0.037 0.000 1.051 229 I HN 0.169 nan 8.210 nan 0.000 0.409 230 E N 1.543 121.773 120.200 0.051 0.000 2.070 230 E HA -0.318 4.032 4.350 -0.000 0.000 0.197 230 E C 2.021 178.646 176.600 0.041 0.000 1.004 230 E CA 1.863 58.289 56.400 0.044 0.000 0.805 230 E CB -0.217 29.505 29.700 0.036 0.000 0.744 230 E HN 0.408 nan 8.360 nan 0.000 0.451 231 E N -0.878 119.346 120.200 0.041 0.000 2.160 231 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 231 E C 1.902 178.518 176.600 0.026 0.000 0.991 231 E CA 0.939 57.355 56.400 0.028 0.000 0.810 231 E CB 0.073 29.788 29.700 0.025 0.000 0.742 231 E HN 0.041 nan 8.360 nan 0.000 0.466 232 R N 0.015 120.541 120.500 0.043 0.000 2.056 232 R HA -0.049 4.291 4.340 -0.000 0.000 0.227 232 R C 2.236 178.564 176.300 0.048 0.000 1.149 232 R CA 0.622 56.750 56.100 0.047 0.000 0.937 232 R CB -1.072 29.272 30.300 0.073 0.000 0.835 232 R HN 0.134 nan 8.270 nan 0.000 0.430 233 L N 0.253 121.509 121.223 0.056 0.000 2.064 233 L HA -0.211 4.129 4.340 -0.000 0.000 0.216 233 L C 2.219 179.116 176.870 0.045 0.000 1.077 233 L CA 1.509 56.386 54.840 0.061 0.000 0.766 233 L CB -0.852 41.248 42.059 0.067 0.000 0.890 233 L HN 0.007 nan 8.230 nan 0.000 0.435 234 V N -0.703 119.232 119.914 0.035 0.000 2.237 234 V HA -0.293 3.827 4.120 -0.000 0.000 0.245 234 V C 2.643 178.748 176.094 0.020 0.000 1.046 234 V CA 1.676 63.990 62.300 0.024 0.000 1.007 234 V CB -1.126 30.708 31.823 0.018 0.000 0.638 234 V HN 0.526 nan 8.190 nan 0.000 0.445 235 A N 0.645 123.475 122.820 0.017 0.000 2.032 235 A HA -0.225 4.095 4.320 -0.000 0.000 0.221 235 A C 2.047 179.643 177.584 0.019 0.000 1.165 235 A CA 2.291 54.336 52.037 0.013 0.000 0.645 235 A CB -0.738 18.265 19.000 0.005 0.000 0.807 235 A HN 0.765 nan 8.150 nan 0.000 0.453 236 I N -2.723 117.864 120.570 0.028 0.000 2.617 236 I HA 0.210 4.380 4.170 -0.000 0.000 0.256 236 I C 1.675 177.802 176.117 0.017 0.000 1.167 236 I CA 0.906 62.224 61.300 0.029 0.000 1.469 236 I CB -0.504 37.521 38.000 0.042 0.000 1.098 236 I HN 0.112 nan 8.210 nan 0.000 0.436 237 A N 0.842 123.672 122.820 0.017 0.000 2.810 237 A HA 0.256 4.576 4.320 -0.000 0.000 0.247 237 A C 1.206 178.792 177.584 0.004 0.000 1.576 237 A CA 0.156 52.198 52.037 0.008 0.000 1.294 237 A CB -1.022 17.985 19.000 0.011 0.000 0.976 237 A HN 0.656 nan 8.150 nan 0.000 0.631 238 E N -1.761 118.441 120.200 0.004 0.000 2.640 238 E HA -0.041 4.309 4.350 -0.000 0.000 0.197 238 E C 1.637 178.238 176.600 0.001 0.000 0.925 238 E CA 0.165 56.567 56.400 0.003 0.000 1.604 238 E CB 0.024 29.726 29.700 0.005 0.000 1.769 238 E HN 0.696 nan 8.360 nan 0.000 0.965 239 Q N 0.684 120.486 119.800 0.002 0.000 2.165 239 Q HA -0.014 4.326 4.340 -0.000 0.000 0.197 239 Q C 0.099 176.092 176.000 -0.011 0.000 0.952 239 Q CA 0.897 56.701 55.803 0.001 0.000 0.848 239 Q CB 0.581 29.324 28.738 0.007 0.000 0.931 239 Q HN 0.024 nan 8.270 nan 0.000 0.470 240 D N 0.000 120.391 120.400 -0.016 0.000 6.856 240 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 240 D CA 0.000 53.984 54.000 -0.026 0.000 0.868 240 D CB 0.000 40.776 40.800 -0.039 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683