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 3b8u_1_B DATA FIRST_RESID 2 DATA SEQUENCE QAATVVINRR ALRHNLQRLR ELAPASKMVA VVKANAYGHG LLETARTLPD DATA SEQUENCE ADAFGVARLE EALRLRAGGI TKPVLLLEGF FDARDLPTIS AQHFHTAVHN DATA SEQUENCE EEQLAALEEA SLDEPVTVWM XLDTGMHRLG VRPEQAEAFY HRLTQCKNVR DATA SEQUENCE QPVNIVSHFA RADEPKCGAT EKQLAIFNTF CEGKPGQRSI AASGGILLWP DATA SEQUENCE QSHFDWVRPG IILYGVSPLA DRSTGADFGC QPVMSLTSSL IAVREHKAGE DATA SEQUENCE PVGYGGTWVS ERDTRLGVVA MGYGDGYPRA APSGTPVLVN GREVPIVGRV DATA SEQUENCE AMDMICVDLG PQAQDKAGDP VILWGEGLPV ERIAEMTKVS AYELITRLTS DATA SEQUENCE RVAMKYVD 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.967 176.000 -0.056 0.000 1.003 2 Q CA 0.000 55.776 55.803 -0.044 0.000 1.022 2 Q CB 0.000 28.716 28.738 -0.037 0.000 1.108 3 A N 0.591 123.375 122.820 -0.060 0.000 3.434 3 A HA 0.879 5.199 4.320 0.000 0.000 0.247 3 A C -1.024 176.511 177.584 -0.082 0.000 1.075 3 A CA 0.083 52.077 52.037 -0.073 0.000 0.737 3 A CB -0.141 18.820 19.000 -0.066 0.000 1.412 3 A HN 0.247 nan 8.150 nan 0.000 0.691 4 A N 0.032 122.799 122.820 -0.087 0.000 2.580 4 A HA 0.500 4.820 4.320 0.000 0.000 0.244 4 A C 0.116 177.640 177.584 -0.100 0.000 1.045 4 A CA 1.355 53.330 52.037 -0.104 0.000 0.761 4 A CB -0.966 17.978 19.000 -0.093 0.000 0.962 4 A HN 1.052 nan 8.150 nan 0.000 0.512 5 T N 1.712 116.190 114.554 -0.126 0.000 3.012 5 T HA 0.413 4.763 4.350 0.000 0.000 0.330 5 T C -1.007 173.595 174.700 -0.163 0.000 1.321 5 T CA -0.484 61.541 62.100 -0.125 0.000 1.067 5 T CB 1.526 70.329 68.868 -0.107 0.000 1.235 5 T HN 0.530 nan 8.240 nan 0.000 0.479 6 V N 3.032 122.847 119.914 -0.164 0.000 2.384 6 V HA 0.497 4.618 4.120 0.000 0.000 0.287 6 V C -0.267 175.705 176.094 -0.202 0.000 1.020 6 V CA -0.578 61.609 62.300 -0.188 0.000 0.850 6 V CB 1.665 33.383 31.823 -0.176 0.000 0.987 6 V HN 0.749 nan 8.190 nan 0.000 0.436 7 V N 6.594 126.408 119.914 -0.168 0.000 2.370 7 V HA 0.458 4.578 4.120 0.000 0.000 0.279 7 V C -0.109 175.908 176.094 -0.129 0.000 1.029 7 V CA -0.519 61.685 62.300 -0.159 0.000 0.870 7 V CB 1.573 33.340 31.823 -0.094 0.000 0.984 7 V HN 0.557 nan 8.190 nan 0.000 0.451 8 I N 4.460 124.905 120.570 -0.209 0.000 2.330 8 I HA 0.322 4.492 4.170 0.000 0.000 0.289 8 I C 0.225 176.382 176.117 0.067 0.000 1.001 8 I CA -0.449 60.817 61.300 -0.056 0.000 1.193 8 I CB 1.337 39.246 38.000 -0.151 0.000 1.345 8 I HN 0.537 nan 8.210 nan 0.000 0.461 9 N N 6.633 125.402 118.700 0.115 0.000 2.415 9 N HA 0.164 4.904 4.740 0.000 0.000 0.246 9 N C 1.076 176.672 175.510 0.144 0.000 1.078 9 N CA -0.085 53.032 53.050 0.112 0.000 0.942 9 N CB 0.818 39.359 38.487 0.089 0.000 1.140 9 N HN 0.447 nan 8.380 nan 0.000 0.501 10 R N 2.370 122.964 120.500 0.157 0.000 2.148 10 R HA -0.037 4.303 4.340 0.000 0.000 0.227 10 R C 1.842 178.204 176.300 0.104 0.000 1.103 10 R CA 0.722 56.912 56.100 0.150 0.000 0.983 10 R CB 0.142 30.528 30.300 0.144 0.000 0.874 10 R HN 0.506 nan 8.270 nan 0.000 0.451 11 R N 0.959 121.513 120.500 0.090 0.000 2.075 11 R HA -0.062 4.278 4.340 0.000 0.000 0.232 11 R C 2.087 178.440 176.300 0.089 0.000 1.126 11 R CA 1.399 57.544 56.100 0.076 0.000 0.963 11 R CB -0.134 30.200 30.300 0.057 0.000 0.858 11 R HN 0.214 nan 8.270 nan 0.000 0.435 12 A N 0.895 123.764 122.820 0.082 0.000 1.969 12 A HA -0.117 4.203 4.320 0.000 0.000 0.218 12 A C 1.945 179.594 177.584 0.107 0.000 1.169 12 A CA 0.735 52.824 52.037 0.086 0.000 0.635 12 A CB -0.383 18.658 19.000 0.068 0.000 0.810 12 A HN 0.306 nan 8.150 nan 0.000 0.445 13 L N 0.659 121.932 121.223 0.084 0.000 2.017 13 L HA -0.148 4.192 4.340 0.000 0.000 0.208 13 L C 2.603 179.482 176.870 0.016 0.000 1.073 13 L CA 2.302 57.161 54.840 0.031 0.000 0.745 13 L CB -0.634 41.459 42.059 0.058 0.000 0.894 13 L HN 0.532 nan 8.230 nan 0.000 0.432 14 R N -2.331 118.197 120.500 0.047 0.000 2.193 14 R HA -0.125 4.215 4.340 0.000 0.000 0.213 14 R C 2.123 178.437 176.300 0.023 0.000 1.055 14 R CA 1.060 57.174 56.100 0.024 0.000 0.995 14 R CB -0.957 29.362 30.300 0.032 0.000 0.893 14 R HN 0.463 nan 8.270 nan 0.000 0.459 15 H N 1.893 120.955 119.070 -0.012 0.000 2.353 15 H HA -0.046 4.510 4.556 0.000 0.000 0.300 15 H C 1.509 176.821 175.328 -0.028 0.000 1.090 15 H CA 2.036 58.076 56.048 -0.012 0.000 1.327 15 H CB 0.013 29.775 29.762 0.001 0.000 1.383 15 H HN 0.128 nan 8.280 nan 0.000 0.508 16 N N 0.450 119.154 118.700 0.006 0.000 2.188 16 N HA -0.132 4.608 4.740 0.000 0.000 0.184 16 N C 2.101 177.524 175.510 -0.145 0.000 1.018 16 N CA 0.951 53.962 53.050 -0.065 0.000 0.858 16 N CB -0.394 38.071 38.487 -0.037 0.000 0.989 16 N HN 0.411 nan 8.380 nan 0.000 0.426 17 L N 0.408 121.550 121.223 -0.135 0.000 2.191 17 L HA -0.193 4.147 4.340 0.000 0.000 0.212 17 L C 2.164 178.946 176.870 -0.147 0.000 1.103 17 L CA 1.362 56.117 54.840 -0.142 0.000 0.769 17 L CB 0.084 42.073 42.059 -0.116 0.000 0.908 17 L HN 0.175 nan 8.230 nan 0.000 0.438 18 Q N -0.805 118.896 119.800 -0.165 0.000 2.387 18 Q HA -0.129 4.211 4.340 0.000 0.000 0.212 18 Q C 2.084 177.970 176.000 -0.189 0.000 0.925 18 Q CA 0.434 56.142 55.803 -0.159 0.000 0.901 18 Q CB -0.054 28.596 28.738 -0.146 0.000 1.020 18 Q HN 0.047 nan 8.270 nan 0.000 0.545 19 R N 0.577 120.906 120.500 -0.285 0.000 2.134 19 R HA -0.151 4.189 4.340 0.000 0.000 0.248 19 R C 1.799 178.018 176.300 -0.136 0.000 1.143 19 R CA 2.009 57.967 56.100 -0.237 0.000 0.957 19 R CB -1.030 29.101 30.300 -0.281 0.000 0.867 19 R HN 0.478 nan 8.270 nan 0.000 0.441 20 L N -0.310 120.830 121.223 -0.139 0.000 2.156 20 L HA -0.017 4.323 4.340 0.000 0.000 0.208 20 L C 2.459 179.250 176.870 -0.133 0.000 1.095 20 L CA 1.098 55.861 54.840 -0.128 0.000 0.770 20 L CB -0.265 41.708 42.059 -0.144 0.000 0.914 20 L HN 0.159 nan 8.230 nan 0.000 0.439 21 R N -0.033 120.388 120.500 -0.131 0.000 2.189 21 R HA -0.107 4.233 4.340 0.000 0.000 0.218 21 R C 1.793 178.037 176.300 -0.093 0.000 1.074 21 R CA 0.787 56.814 56.100 -0.122 0.000 0.991 21 R CB -0.087 30.142 30.300 -0.117 0.000 0.883 21 R HN 0.497 nan 8.270 nan 0.000 0.457 22 E N 0.507 120.657 120.200 -0.083 0.000 2.216 22 E HA -0.054 4.296 4.350 0.000 0.000 0.192 22 E C 1.802 178.385 176.600 -0.028 0.000 0.988 22 E CA 0.626 56.995 56.400 -0.053 0.000 0.834 22 E CB 0.161 29.829 29.700 -0.053 0.000 0.772 22 E HN 0.278 nan 8.360 nan 0.000 0.479 23 L N -0.163 121.039 121.223 -0.036 0.000 2.270 23 L HA 0.108 4.448 4.340 0.000 0.000 0.210 23 L C 1.216 178.097 176.870 0.019 0.000 1.104 23 L CA 0.249 55.092 54.840 0.005 0.000 0.804 23 L CB 0.253 42.310 42.059 -0.004 0.000 0.937 23 L HN -0.036 nan 8.230 nan 0.000 0.450 24 A N -0.069 122.686 122.820 -0.107 0.000 3.248 24 A HA 0.365 4.685 4.320 0.000 0.000 0.315 24 A C -1.668 175.861 177.584 -0.092 0.000 0.974 24 A CA -0.887 51.026 52.037 -0.208 0.000 0.939 24 A CB -0.168 18.505 19.000 -0.545 0.000 1.061 24 A HN -0.041 nan 8.150 nan 0.000 0.481 25 P HA -0.127 nan 4.420 nan 0.000 0.223 25 P C 0.866 178.147 177.300 -0.033 0.000 1.144 25 P CA 1.710 64.792 63.100 -0.031 0.000 0.783 25 P CB 0.316 32.011 31.700 -0.008 0.000 0.771 26 A N -1.199 121.617 122.820 -0.007 0.000 2.535 26 A HA 0.396 4.716 4.320 0.000 0.000 0.273 26 A C 0.527 178.088 177.584 -0.038 0.000 1.267 26 A CA -0.061 51.969 52.037 -0.011 0.000 0.940 26 A CB 0.087 19.104 19.000 0.028 0.000 1.101 26 A HN 0.082 nan 8.150 nan 0.000 0.521 27 S N 0.171 115.817 115.700 -0.091 0.000 2.542 27 S HA 0.463 4.933 4.470 0.000 0.000 0.293 27 S C -0.462 173.960 174.600 -0.297 0.000 1.089 27 S CA -0.763 57.345 58.200 -0.153 0.000 0.961 27 S CB 1.688 64.838 63.200 -0.084 0.000 1.062 27 S HN 0.414 nan 8.310 nan 0.000 0.483 28 K N 0.983 121.044 120.400 -0.566 0.000 2.118 28 K HA 0.436 4.756 4.320 0.000 0.000 0.264 28 K C -0.778 175.543 176.600 -0.465 0.000 1.000 28 K CA -0.613 55.195 56.287 -0.798 0.000 0.929 28 K CB 0.576 31.972 32.500 -1.840 0.000 1.021 28 K HN 0.358 nan 8.250 nan 0.000 0.463 29 M N 1.993 121.422 119.600 -0.286 0.000 2.180 29 M HA 0.163 4.643 4.480 0.000 0.000 0.350 29 M C -1.198 175.151 176.300 0.082 0.000 1.125 29 M CA -0.501 54.751 55.300 -0.081 0.000 1.031 29 M CB 1.567 34.083 32.600 -0.141 0.000 1.623 29 M HN 0.197 nan 8.290 nan 0.000 0.451 30 V N 4.823 124.807 119.914 0.117 0.000 2.259 30 V HA 0.534 4.654 4.120 0.000 0.000 0.267 30 V C 0.131 176.203 176.094 -0.037 0.000 1.051 30 V CA -1.087 61.250 62.300 0.061 0.000 0.830 30 V CB 0.451 32.290 31.823 0.028 0.000 1.080 30 V HN 0.940 nan 8.190 nan 0.000 0.467 31 A N 5.170 127.923 122.820 -0.110 0.000 2.476 31 A HA 0.430 4.750 4.320 0.000 0.000 0.275 31 A C 0.110 177.746 177.584 0.087 0.000 1.133 31 A CA -0.009 51.996 52.037 -0.053 0.000 0.797 31 A CB -0.007 18.957 19.000 -0.060 0.000 1.081 31 A HN 0.629 nan 8.150 nan 0.000 0.510 32 V N 4.643 124.584 119.914 0.044 0.000 2.427 32 V HA 0.208 4.328 4.120 0.000 0.000 0.268 32 V C 0.934 177.155 176.094 0.211 0.000 1.046 32 V CA 0.460 62.834 62.300 0.122 0.000 0.970 32 V CB 0.938 32.832 31.823 0.117 0.000 1.001 32 V HN 0.973 nan 8.190 nan 0.000 0.476 33 V N 2.466 122.540 119.914 0.267 0.000 2.988 33 V HA 0.315 4.435 4.120 0.000 0.000 0.356 33 V C 0.653 176.906 176.094 0.264 0.000 1.380 33 V CA -0.653 61.826 62.300 0.298 0.000 1.184 33 V CB -0.501 31.440 31.823 0.197 0.000 1.204 33 V HN 0.835 nan 8.190 nan 0.000 0.530 34 K N 0.960 121.532 120.400 0.287 0.000 2.230 34 K HA 0.640 4.960 4.320 0.000 0.000 0.253 34 K C 0.667 177.344 176.600 0.128 0.000 1.008 34 K CA 0.271 56.655 56.287 0.162 0.000 0.910 34 K CB 0.651 33.222 32.500 0.119 0.000 0.994 34 K HN 1.294 nan 8.250 nan 0.000 0.495 35 A N 1.597 124.441 122.820 0.041 0.000 2.667 35 A HA -0.232 4.089 4.320 0.000 0.000 0.298 35 A C 0.347 177.955 177.584 0.040 0.000 1.483 35 A CA 1.015 53.051 52.037 -0.002 0.000 0.738 35 A CB -2.458 16.480 19.000 -0.103 0.000 1.067 35 A HN 1.083 nan 8.150 nan 0.000 0.451 36 N N -2.225 116.515 118.700 0.065 0.000 2.740 36 N HA 0.041 4.781 4.740 0.000 0.000 0.248 36 N C 0.538 176.133 175.510 0.141 0.000 1.062 36 N CA 2.418 55.519 53.050 0.084 0.000 0.704 36 N CB -1.545 36.978 38.487 0.062 0.000 0.968 36 N HN 2.411 nan 8.380 nan 0.000 0.547 37 A N -0.410 122.527 122.820 0.196 0.000 2.745 37 A HA -0.221 4.100 4.320 0.000 0.000 0.296 37 A C 0.723 178.443 177.584 0.226 0.000 1.500 37 A CA 1.460 53.663 52.037 0.277 0.000 0.766 37 A CB -2.373 16.784 19.000 0.261 0.000 1.030 37 A HN 1.371 nan 8.150 nan 0.000 0.489 38 Y N -3.573 116.694 120.300 -0.055 0.000 4.272 38 Y HA -0.109 4.441 4.550 0.000 0.000 0.232 38 Y C 1.936 177.816 175.900 -0.034 0.000 1.149 38 Y CA 2.054 60.100 58.100 -0.090 0.000 1.961 38 Y CB -1.609 36.621 38.460 -0.382 0.000 1.611 38 Y HN 2.372 nan 8.280 nan 0.000 0.682 39 G N -2.234 106.611 108.800 0.075 0.000 2.192 39 G HA2 -0.279 3.681 3.960 0.000 0.000 0.193 39 G HA3 -0.279 3.681 3.960 0.000 0.000 0.193 39 G C 0.373 175.216 174.900 -0.094 0.000 0.999 39 G CA 0.288 45.349 45.100 -0.066 0.000 0.659 39 G HN 0.587 nan 8.290 nan 0.000 0.503 40 H N -0.325 118.754 119.070 0.016 0.000 3.017 40 H HA 0.491 5.047 4.556 0.000 0.000 0.255 40 H C 1.253 176.685 175.328 0.173 0.000 0.990 40 H CA 1.245 57.330 56.048 0.062 0.000 1.205 40 H CB 1.471 31.260 29.762 0.045 0.000 1.460 40 H HN 1.382 nan 8.280 nan 0.000 0.478 41 G N 0.814 109.774 108.800 0.267 0.000 3.435 41 G HA2 -0.168 3.792 3.960 0.000 0.000 0.683 41 G HA3 -0.168 3.792 3.960 0.000 0.000 0.683 41 G C 0.303 175.305 174.900 0.169 0.000 1.189 41 G CA -0.109 45.133 45.100 0.236 0.000 1.069 41 G HN 0.272 nan 8.290 nan 0.000 0.508 42 L N 2.440 123.721 121.223 0.097 0.000 2.081 42 L HA 0.114 4.455 4.340 0.000 0.000 0.212 42 L C 2.179 179.027 176.870 -0.037 0.000 1.080 42 L CA 2.738 57.603 54.840 0.042 0.000 0.754 42 L CB -0.064 42.005 42.059 0.016 0.000 0.893 42 L HN 0.706 nan 8.230 nan 0.000 0.433 43 L N -2.415 118.780 121.223 -0.047 0.000 2.609 43 L HA 0.145 4.485 4.340 0.000 0.000 0.230 43 L C 1.988 178.779 176.870 -0.130 0.000 1.064 43 L CA 0.177 54.950 54.840 -0.111 0.000 0.873 43 L CB -0.083 41.931 42.059 -0.075 0.000 1.139 43 L HN 0.167 nan 8.230 nan 0.000 0.490 44 E N -0.234 119.894 120.200 -0.121 0.000 2.230 44 E HA -0.059 4.291 4.350 0.000 0.000 0.192 44 E C 1.824 178.364 176.600 -0.101 0.000 0.987 44 E CA 1.008 57.267 56.400 -0.235 0.000 0.841 44 E CB 0.132 29.480 29.700 -0.586 0.000 0.783 44 E HN 0.359 nan 8.360 nan 0.000 0.481 45 T N 0.939 115.513 114.554 0.034 0.000 2.904 45 T HA -0.024 4.326 4.350 0.000 0.000 0.267 45 T C 1.876 176.597 174.700 0.034 0.000 1.059 45 T CA 1.124 63.291 62.100 0.110 0.000 1.137 45 T CB 0.011 69.009 68.868 0.217 0.000 0.879 45 T HN 0.217 nan 8.240 nan 0.000 0.467 46 A N 2.232 124.969 122.820 -0.137 0.000 1.897 46 A HA -0.057 4.263 4.320 0.000 0.000 0.215 46 A C 2.306 179.847 177.584 -0.072 0.000 1.181 46 A CA 0.813 52.622 52.037 -0.380 0.000 0.620 46 A CB -0.286 18.194 19.000 -0.867 0.000 0.821 46 A HN 0.347 nan 8.150 nan 0.000 0.443 47 R N -0.349 120.104 120.500 -0.079 0.000 2.237 47 R HA -0.033 4.308 4.340 0.000 0.000 0.219 47 R C 1.330 177.639 176.300 0.015 0.000 1.080 47 R CA 1.449 57.534 56.100 -0.025 0.000 0.995 47 R CB -0.903 29.355 30.300 -0.069 0.000 0.875 47 R HN 0.448 nan 8.270 nan 0.000 0.462 48 T N 1.052 115.623 114.554 0.030 0.000 3.067 48 T HA 0.164 4.514 4.350 0.000 0.000 0.261 48 T C 0.984 175.733 174.700 0.081 0.000 1.110 48 T CA 0.567 62.699 62.100 0.053 0.000 1.113 48 T CB 0.155 69.065 68.868 0.070 0.000 0.917 48 T HN 0.092 nan 8.240 nan 0.000 0.499 49 L N 1.854 123.159 121.223 0.137 0.000 2.679 49 L HA 0.294 4.634 4.340 0.000 0.000 0.238 49 L C -2.060 174.922 176.870 0.186 0.000 1.330 49 L CA -1.594 53.335 54.840 0.148 0.000 0.935 49 L CB 1.250 43.410 42.059 0.169 0.000 1.243 49 L HN -0.081 nan 8.230 nan 0.000 0.484 50 P HA -0.080 nan 4.420 nan 0.000 0.239 50 P C 0.735 178.065 177.300 0.051 0.000 1.184 50 P CA 0.767 63.939 63.100 0.120 0.000 0.760 50 P CB 0.347 32.093 31.700 0.078 0.000 0.884 51 D N -0.722 119.680 120.400 0.005 0.000 2.355 51 D HA 0.115 4.755 4.640 0.000 0.000 0.206 51 D C 0.570 176.818 176.300 -0.087 0.000 1.010 51 D CA 0.036 54.015 54.000 -0.035 0.000 0.875 51 D CB -0.119 40.658 40.800 -0.037 0.000 0.966 51 D HN -0.045 nan 8.370 nan 0.000 0.512 52 A N 0.283 123.013 122.820 -0.151 0.000 2.354 52 A HA 0.276 4.597 4.320 0.000 0.000 0.269 52 A C 0.441 177.844 177.584 -0.301 0.000 1.109 52 A CA -0.355 51.535 52.037 -0.244 0.000 0.800 52 A CB 0.642 19.439 19.000 -0.339 0.000 1.045 52 A HN 0.006 nan 8.150 nan 0.000 0.489 53 D N 0.404 120.705 120.400 -0.164 0.000 2.347 53 D HA 0.408 5.049 4.640 0.000 0.000 0.213 53 D C 0.549 176.936 176.300 0.144 0.000 0.985 53 D CA 1.865 55.872 54.000 0.011 0.000 0.879 53 D CB 0.315 41.096 40.800 -0.032 0.000 0.919 53 D HN 0.864 nan 8.370 nan 0.000 0.526 54 A N -0.937 121.830 122.820 -0.088 0.000 2.452 54 A HA 0.541 4.861 4.320 0.000 0.000 0.294 54 A C -1.820 175.505 177.584 -0.431 0.000 1.010 54 A CA -0.825 51.118 52.037 -0.157 0.000 0.613 54 A CB 0.305 19.311 19.000 0.009 0.000 1.363 54 A HN -0.012 nan 8.150 nan 0.000 0.463 55 F N 0.008 119.960 119.950 0.003 0.000 2.520 55 F HA 0.637 5.164 4.527 0.000 0.000 0.322 55 F C 0.899 176.668 175.800 -0.051 0.000 1.103 55 F CA -0.084 57.909 58.000 -0.013 0.000 0.926 55 F CB 2.783 41.779 39.000 -0.007 0.000 1.154 55 F HN 0.866 nan 8.300 nan 0.000 0.453 56 G N 1.579 110.470 108.800 0.151 0.000 2.379 56 G HA2 0.639 4.599 3.960 0.000 0.000 0.327 56 G HA3 0.639 4.599 3.960 0.000 0.000 0.327 56 G C -1.320 173.617 174.900 0.060 0.000 1.145 56 G CA -0.759 44.366 45.100 0.041 0.000 0.905 56 G HN 0.694 nan 8.290 nan 0.000 0.466 57 V N -0.710 119.203 119.914 -0.003 0.000 3.130 57 V HA 0.855 4.975 4.120 0.000 0.000 0.310 57 V C 0.789 176.871 176.094 -0.020 0.000 1.158 57 V CA -0.246 62.051 62.300 -0.006 0.000 1.029 57 V CB 1.361 33.144 31.823 -0.067 0.000 1.057 57 V HN 0.999 nan 8.190 nan 0.000 0.436 58 A N 1.434 124.256 122.820 0.004 0.000 1.935 58 A HA 0.421 4.741 4.320 0.000 0.000 0.214 58 A C 1.280 178.879 177.584 0.024 0.000 1.178 58 A CA 0.742 52.795 52.037 0.028 0.000 0.640 58 A CB -0.125 18.904 19.000 0.049 0.000 0.825 58 A HN 0.851 nan 8.150 nan 0.000 0.447 59 R N -2.157 118.331 120.500 -0.020 0.000 2.854 59 R HA 0.537 4.877 4.340 0.000 0.000 0.271 59 R C 0.565 176.763 176.300 -0.171 0.000 0.994 59 R CA -0.592 55.464 56.100 -0.074 0.000 0.945 59 R CB 1.259 31.595 30.300 0.060 0.000 1.194 59 R HN 0.186 nan 8.270 nan 0.000 0.476 60 L N 1.509 122.588 121.223 -0.241 0.000 2.109 60 L HA 0.007 4.347 4.340 0.000 0.000 0.207 60 L C 1.037 177.834 176.870 -0.122 0.000 1.086 60 L CA 1.751 56.467 54.840 -0.208 0.000 0.760 60 L CB -0.194 41.772 42.059 -0.155 0.000 0.910 60 L HN 0.710 nan 8.230 nan 0.000 0.437 61 E N 0.014 120.180 120.200 -0.057 0.000 2.271 61 E HA -0.332 4.018 4.350 0.000 0.000 0.209 61 E C 2.012 178.590 176.600 -0.036 0.000 1.046 61 E CA 2.173 58.562 56.400 -0.017 0.000 0.840 61 E CB -0.171 29.537 29.700 0.012 0.000 0.738 61 E HN 0.692 nan 8.360 nan 0.000 0.470 62 E N -1.493 118.657 120.200 -0.083 0.000 2.330 62 E HA 0.188 4.538 4.350 0.000 0.000 0.200 62 E C 1.927 178.456 176.600 -0.120 0.000 0.922 62 E CA 0.448 56.805 56.400 -0.072 0.000 0.935 62 E CB 0.121 29.784 29.700 -0.061 0.000 0.917 62 E HN 0.239 nan 8.360 nan 0.000 0.491 63 A N 1.118 123.795 122.820 -0.240 0.000 1.902 63 A HA -0.135 4.185 4.320 0.000 0.000 0.217 63 A C 2.070 179.554 177.584 -0.168 0.000 1.181 63 A CA 0.940 52.718 52.037 -0.432 0.000 0.623 63 A CB -0.595 17.739 19.000 -1.110 0.000 0.818 63 A HN 0.194 nan 8.150 nan 0.000 0.443 64 L N -1.169 120.037 121.223 -0.027 0.000 2.083 64 L HA -0.146 4.194 4.340 0.000 0.000 0.209 64 L C 2.764 179.688 176.870 0.090 0.000 1.083 64 L CA 1.577 56.523 54.840 0.178 0.000 0.752 64 L CB -0.386 41.754 42.059 0.135 0.000 0.899 64 L HN 0.442 nan 8.230 nan 0.000 0.433 65 R N 0.322 120.836 120.500 0.024 0.000 2.115 65 R HA -0.122 4.218 4.340 0.000 0.000 0.230 65 R C 2.240 178.539 176.300 -0.002 0.000 1.111 65 R CA 0.989 57.095 56.100 0.009 0.000 0.976 65 R CB -0.034 30.263 30.300 -0.006 0.000 0.870 65 R HN 0.332 nan 8.270 nan 0.000 0.445 66 L N 0.058 121.273 121.223 -0.013 0.000 2.044 66 L HA -0.111 4.229 4.340 0.000 0.000 0.205 66 L C 2.589 179.472 176.870 0.022 0.000 1.075 66 L CA 0.947 55.764 54.840 -0.038 0.000 0.747 66 L CB -0.364 41.646 42.059 -0.081 0.000 0.903 66 L HN 0.116 nan 8.230 nan 0.000 0.435 67 R N 0.231 120.794 120.500 0.104 0.000 2.096 67 R HA -0.097 4.243 4.340 0.000 0.000 0.235 67 R C 2.245 178.576 176.300 0.052 0.000 1.127 67 R CA 1.401 57.566 56.100 0.109 0.000 0.968 67 R CB -0.821 29.577 30.300 0.164 0.000 0.861 67 R HN 0.347 nan 8.270 nan 0.000 0.440 68 A N 0.358 123.204 122.820 0.045 0.000 1.972 68 A HA -0.048 4.272 4.320 0.000 0.000 0.219 68 A C 2.192 179.781 177.584 0.009 0.000 1.169 68 A CA 1.691 53.742 52.037 0.023 0.000 0.635 68 A CB -0.681 18.332 19.000 0.022 0.000 0.810 68 A HN 0.413 nan 8.150 nan 0.000 0.446 69 G N -2.277 106.522 108.800 -0.001 0.000 2.920 69 G HA2 0.365 4.325 3.960 0.000 0.000 0.208 69 G HA3 0.365 4.325 3.960 0.000 0.000 0.208 69 G C 1.099 175.991 174.900 -0.013 0.000 1.159 69 G CA 0.564 45.655 45.100 -0.015 0.000 0.784 69 G HN 1.635 nan 8.290 nan 0.000 0.535 70 G N -0.270 108.531 108.800 0.002 0.000 2.176 70 G HA2 -0.238 3.722 3.960 0.000 0.000 0.232 70 G HA3 -0.238 3.722 3.960 0.000 0.000 0.232 70 G C 0.296 175.208 174.900 0.020 0.000 0.986 70 G CA -0.108 44.998 45.100 0.010 0.000 0.643 70 G HN 0.245 nan 8.290 nan 0.000 0.522 71 I N 2.427 123.003 120.570 0.011 0.000 2.618 71 I HA 0.297 4.467 4.170 0.000 0.000 0.284 71 I C 1.703 177.874 176.117 0.090 0.000 1.146 71 I CA 1.401 62.716 61.300 0.025 0.000 1.425 71 I CB 0.693 38.656 38.000 -0.062 0.000 1.383 71 I HN 0.377 nan 8.210 nan 0.000 0.562 72 T N 2.413 117.044 114.554 0.128 0.000 3.091 72 T HA 0.216 4.566 4.350 0.000 0.000 0.277 72 T C 0.654 175.456 174.700 0.170 0.000 0.996 72 T CA -0.507 61.677 62.100 0.139 0.000 0.897 72 T CB 0.260 69.189 68.868 0.101 0.000 1.109 72 T HN 0.327 nan 8.240 nan 0.000 0.534 73 K N 2.896 123.440 120.400 0.239 0.000 2.355 73 K HA 0.279 4.599 4.320 0.000 0.000 0.270 73 K C -2.501 174.207 176.600 0.180 0.000 1.003 73 K CA -1.738 54.671 56.287 0.204 0.000 0.957 73 K CB 0.208 32.834 32.500 0.209 0.000 0.939 73 K HN 0.149 nan 8.250 nan 0.000 0.482 74 P HA -0.162 nan 4.420 nan 0.000 0.266 74 P C -0.817 176.480 177.300 -0.006 0.000 1.162 74 P CA 0.363 63.401 63.100 -0.103 0.000 0.758 74 P CB 0.332 31.849 31.700 -0.305 0.000 0.774 75 V N 3.660 123.583 119.914 0.014 0.000 2.604 75 V HA 0.373 4.494 4.120 0.000 0.000 0.305 75 V C -0.159 175.906 176.094 -0.048 0.000 1.043 75 V CA -0.756 61.560 62.300 0.027 0.000 0.888 75 V CB 1.856 33.677 31.823 -0.002 0.000 0.995 75 V HN 0.315 nan 8.190 nan 0.000 0.429 76 L N 5.579 126.766 121.223 -0.061 0.000 2.265 76 L HA 0.534 4.874 4.340 0.000 0.000 0.289 76 L C -0.404 176.424 176.870 -0.071 0.000 1.033 76 L CA 0.003 54.810 54.840 -0.054 0.000 0.814 76 L CB 0.981 42.942 42.059 -0.163 0.000 1.203 76 L HN 0.577 nan 8.230 nan 0.000 0.423 77 L N 7.024 128.229 121.223 -0.030 0.000 2.385 77 L HA 0.129 4.469 4.340 0.000 0.000 0.285 77 L C 1.242 178.103 176.870 -0.016 0.000 1.125 77 L CA -0.147 54.661 54.840 -0.053 0.000 0.890 77 L CB 0.356 42.401 42.059 -0.023 0.000 1.251 77 L HN 0.791 nan 8.230 nan 0.000 0.445 78 L N 1.993 123.188 121.223 -0.045 0.000 2.187 78 L HA -0.168 4.172 4.340 0.000 0.000 0.213 78 L C 1.593 178.478 176.870 0.024 0.000 1.100 78 L CA 1.444 56.255 54.840 -0.050 0.000 0.765 78 L CB -0.158 41.851 42.059 -0.083 0.000 0.904 78 L HN 0.668 nan 8.230 nan 0.000 0.437 79 E N -0.823 119.425 120.200 0.080 0.000 2.498 79 E HA 0.257 4.607 4.350 0.000 0.000 0.203 79 E C 0.958 177.720 176.600 0.271 0.000 1.013 79 E CA 0.309 56.842 56.400 0.221 0.000 0.927 79 E CB 0.683 30.577 29.700 0.322 0.000 1.012 79 E HN 0.411 nan 8.360 nan 0.000 0.482 80 G N 1.973 110.832 108.800 0.099 0.000 2.584 80 G HA2 -0.277 3.683 3.960 0.000 0.000 0.229 80 G HA3 -0.277 3.683 3.960 0.000 0.000 0.229 80 G C -0.391 174.455 174.900 -0.091 0.000 1.320 80 G CA -0.255 44.860 45.100 0.025 0.000 0.891 80 G HN 0.259 nan 8.290 nan 0.000 0.573 81 F N -1.874 117.995 119.950 -0.136 0.000 2.458 81 F HA 0.808 5.335 4.527 0.000 0.000 0.330 81 F C 0.619 176.401 175.800 -0.029 0.000 1.082 81 F CA -1.477 56.383 58.000 -0.233 0.000 0.995 81 F CB 1.031 39.975 39.000 -0.093 0.000 1.170 81 F HN 0.200 nan 8.300 nan 0.000 0.478 82 F N -0.260 119.762 119.950 0.120 0.000 2.754 82 F HA 0.236 4.763 4.527 0.000 0.000 0.297 82 F C 0.466 176.321 175.800 0.092 0.000 1.122 82 F CA -0.306 57.720 58.000 0.042 0.000 1.400 82 F CB -0.224 38.807 39.000 0.052 0.000 1.117 82 F HN 0.532 nan 8.300 nan 0.000 0.587 83 D N -0.853 119.756 120.400 0.349 0.000 2.819 83 D HA 0.452 5.092 4.640 0.000 0.000 0.232 83 D C 0.692 177.201 176.300 0.348 0.000 1.160 83 D CA -0.054 54.112 54.000 0.277 0.000 0.858 83 D CB 2.640 43.554 40.800 0.190 0.000 1.610 83 D HN -0.017 nan 8.370 nan 0.000 0.481 84 A N 3.511 126.489 122.820 0.264 0.000 1.969 84 A HA -0.133 4.187 4.320 0.000 0.000 0.218 84 A C 1.575 179.193 177.584 0.057 0.000 1.169 84 A CA 0.889 53.044 52.037 0.197 0.000 0.635 84 A CB -0.228 18.868 19.000 0.159 0.000 0.810 84 A HN 0.639 nan 8.150 nan 0.000 0.445 85 R N 0.097 120.632 120.500 0.059 0.000 2.387 85 R HA -0.028 4.313 4.340 0.000 0.000 0.203 85 R C -0.122 176.175 176.300 -0.005 0.000 1.121 85 R CA 0.828 56.939 56.100 0.019 0.000 1.129 85 R CB -0.228 30.091 30.300 0.031 0.000 0.905 85 R HN 0.419 nan 8.270 nan 0.000 0.477 86 D N -0.345 120.039 120.400 -0.026 0.000 2.498 86 D HA 0.095 4.735 4.640 0.000 0.000 0.223 86 D C 1.668 177.867 176.300 -0.169 0.000 1.125 86 D CA -0.002 53.970 54.000 -0.046 0.000 0.835 86 D CB 0.429 41.248 40.800 0.031 0.000 1.086 86 D HN 0.133 nan 8.370 nan 0.000 0.510 87 L N 1.230 122.279 121.223 -0.289 0.000 2.079 87 L HA -0.120 4.220 4.340 0.000 0.000 0.210 87 L C -0.548 176.200 176.870 -0.203 0.000 1.081 87 L CA 1.562 56.185 54.840 -0.362 0.000 0.752 87 L CB -1.328 40.510 42.059 -0.368 0.000 0.896 87 L HN -0.001 nan 8.230 nan 0.000 0.433 88 P HA -0.118 nan 4.420 nan 0.000 0.216 88 P C 1.601 178.826 177.300 -0.125 0.000 1.153 88 P CA 1.371 64.403 63.100 -0.113 0.000 0.848 88 P CB 0.003 31.653 31.700 -0.082 0.000 0.787 89 T N -0.578 113.910 114.554 -0.110 0.000 2.777 89 T HA -0.072 4.279 4.350 0.000 0.000 0.266 89 T C 1.766 176.356 174.700 -0.183 0.000 1.040 89 T CA 1.028 63.056 62.100 -0.120 0.000 1.141 89 T CB -0.855 67.988 68.868 -0.042 0.000 0.868 89 T HN 0.061 nan 8.240 nan 0.000 0.444 90 I N 1.043 121.550 120.570 -0.105 0.000 2.286 90 I HA -0.170 4.000 4.170 0.000 0.000 0.248 90 I C 2.780 178.810 176.117 -0.146 0.000 1.115 90 I CA 0.982 62.258 61.300 -0.041 0.000 1.392 90 I CB -0.366 37.639 38.000 0.008 0.000 1.065 90 I HN 0.257 nan 8.210 nan 0.000 0.418 91 S N 0.856 116.466 115.700 -0.150 0.000 2.345 91 S HA -0.122 4.348 4.470 0.000 0.000 0.220 91 S C 2.189 176.654 174.600 -0.225 0.000 1.031 91 S CA 1.299 59.427 58.200 -0.120 0.000 0.996 91 S CB -0.207 62.931 63.200 -0.103 0.000 0.882 91 S HN 0.441 nan 8.310 nan 0.000 0.445 92 A N 0.107 122.747 122.820 -0.300 0.000 2.172 92 A HA 0.055 4.375 4.320 0.000 0.000 0.216 92 A C 2.023 179.146 177.584 -0.769 0.000 1.154 92 A CA 1.044 52.819 52.037 -0.438 0.000 0.701 92 A CB -0.250 18.578 19.000 -0.287 0.000 0.789 92 A HN 0.653 nan 8.150 nan 0.000 0.465 93 Q N -2.072 117.270 119.800 -0.763 0.000 2.189 93 Q HA 0.118 4.459 4.340 0.000 0.000 0.223 93 Q C -0.843 174.714 176.000 -0.738 0.000 0.828 93 Q CA 0.061 55.347 55.803 -0.862 0.000 0.967 93 Q CB 0.380 28.393 28.738 -1.209 0.000 1.139 93 Q HN 0.919 nan 8.270 nan 0.000 0.497 94 H N -1.099 117.771 119.070 -0.335 0.000 2.933 94 H HA -0.132 4.424 4.556 0.000 0.000 0.301 94 H C -0.855 174.546 175.328 0.123 0.000 1.280 94 H CA -0.071 55.946 56.048 -0.050 0.000 1.155 94 H CB -2.095 27.663 29.762 -0.005 0.000 1.379 94 H HN 0.203 nan 8.280 nan 0.000 0.419 95 F N 0.805 120.861 119.950 0.177 0.000 2.396 95 F HA 0.252 4.779 4.527 0.000 0.000 0.343 95 F C 1.444 177.420 175.800 0.293 0.000 1.104 95 F CA -0.627 57.458 58.000 0.142 0.000 1.161 95 F CB 0.703 39.739 39.000 0.060 0.000 1.146 95 F HN 0.239 nan 8.300 nan 0.000 0.522 96 H N 0.759 120.001 119.070 0.287 0.000 2.472 96 H HA 0.326 4.882 4.556 0.000 0.000 0.335 96 H C -0.245 175.212 175.328 0.214 0.000 1.136 96 H CA -0.750 55.434 56.048 0.227 0.000 1.264 96 H CB 2.148 32.053 29.762 0.238 0.000 1.486 96 H HN 0.452 nan 8.280 nan 0.000 0.517 97 T N 0.799 115.565 114.554 0.353 0.000 2.906 97 T HA 0.580 4.930 4.350 0.000 0.000 0.295 97 T C -0.841 174.043 174.700 0.306 0.000 1.075 97 T CA -0.588 61.688 62.100 0.293 0.000 1.005 97 T CB 1.194 70.255 68.868 0.321 0.000 1.136 97 T HN 0.717 nan 8.240 nan 0.000 0.498 98 A N 1.986 124.947 122.820 0.235 0.000 2.279 98 A HA 0.774 5.094 4.320 0.000 0.000 0.303 98 A C -0.844 176.844 177.584 0.174 0.000 1.108 98 A CA -0.470 51.704 52.037 0.228 0.000 0.830 98 A CB 0.758 19.861 19.000 0.171 0.000 1.106 98 A HN 0.745 nan 8.150 nan 0.000 0.493 99 V N 2.082 122.100 119.914 0.173 0.000 2.488 99 V HA 0.330 4.450 4.120 0.000 0.000 0.293 99 V C -0.157 176.006 176.094 0.114 0.000 1.027 99 V CA -0.159 62.209 62.300 0.114 0.000 0.862 99 V CB 1.054 33.035 31.823 0.263 0.000 1.008 99 V HN 1.164 nan 8.190 nan 0.000 0.428 100 H N 1.962 121.059 119.070 0.046 0.000 3.241 100 H HA 0.386 4.943 4.556 0.000 0.000 0.260 100 H C 0.332 175.585 175.328 -0.124 0.000 1.084 100 H CA 0.008 55.985 56.048 -0.118 0.000 1.203 100 H CB 0.314 30.026 29.762 -0.083 0.000 1.524 100 H HN 0.607 nan 8.280 nan 0.000 0.521 101 N N -0.531 118.199 118.700 0.050 0.000 2.629 101 N HA 0.105 4.845 4.740 0.000 0.000 0.279 101 N C 0.754 176.452 175.510 0.313 0.000 1.344 101 N CA -0.642 52.525 53.050 0.195 0.000 0.789 101 N CB 1.453 40.024 38.487 0.140 0.000 1.508 101 N HN 0.001 nan 8.380 nan 0.000 0.516 102 E N 0.142 120.485 120.200 0.239 0.000 2.077 102 E HA -0.181 4.169 4.350 0.000 0.000 0.193 102 E C 0.900 177.531 176.600 0.051 0.000 0.989 102 E CA 1.728 58.212 56.400 0.140 0.000 0.800 102 E CB -0.153 29.609 29.700 0.103 0.000 0.746 102 E HN 0.675 nan 8.360 nan 0.000 0.452 103 E N 0.368 120.589 120.200 0.035 0.000 2.058 103 E HA -0.227 4.123 4.350 0.000 0.000 0.194 103 E C 2.248 178.849 176.600 0.002 0.000 0.997 103 E CA 1.845 58.254 56.400 0.015 0.000 0.801 103 E CB -0.198 29.505 29.700 0.005 0.000 0.746 103 E HN 0.408 nan 8.360 nan 0.000 0.450 104 Q N -0.220 119.517 119.800 -0.106 0.000 2.084 104 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 104 Q C 2.263 178.323 176.000 0.100 0.000 0.978 104 Q CA 1.094 56.795 55.803 -0.170 0.000 0.844 104 Q CB -0.207 28.209 28.738 -0.537 0.000 0.898 104 Q HN 0.206 nan 8.270 nan 0.000 0.426 105 L N 0.760 121.984 121.223 0.002 0.000 2.027 105 L HA -0.084 4.256 4.340 0.000 0.000 0.206 105 L C 2.175 179.008 176.870 -0.062 0.000 1.074 105 L CA 2.128 56.902 54.840 -0.109 0.000 0.745 105 L CB -0.883 40.908 42.059 -0.447 0.000 0.898 105 L HN 0.119 nan 8.230 nan 0.000 0.433 106 A N -0.430 122.369 122.820 -0.034 0.000 1.933 106 A HA -0.078 4.242 4.320 0.000 0.000 0.218 106 A C 2.455 180.054 177.584 0.025 0.000 1.175 106 A CA 1.716 53.745 52.037 -0.013 0.000 0.628 106 A CB -1.154 17.847 19.000 0.001 0.000 0.814 106 A HN 0.593 nan 8.150 nan 0.000 0.444 107 A N -0.338 122.533 122.820 0.085 0.000 1.940 107 A HA -0.066 4.254 4.320 0.000 0.000 0.219 107 A C 2.154 179.778 177.584 0.066 0.000 1.176 107 A CA 1.571 53.679 52.037 0.119 0.000 0.631 107 A CB -0.531 18.635 19.000 0.278 0.000 0.814 107 A HN 0.480 nan 8.150 nan 0.000 0.446 108 L N -0.985 120.282 121.223 0.073 0.000 2.109 108 L HA -0.138 4.202 4.340 0.000 0.000 0.207 108 L C 2.541 179.394 176.870 -0.027 0.000 1.086 108 L CA 1.227 56.074 54.840 0.012 0.000 0.760 108 L CB -0.479 41.598 42.059 0.030 0.000 0.910 108 L HN 0.451 nan 8.230 nan 0.000 0.437 109 E N 0.270 120.449 120.200 -0.034 0.000 2.118 109 E HA -0.244 4.106 4.350 0.000 0.000 0.195 109 E C 1.478 178.057 176.600 -0.034 0.000 0.992 109 E CA 1.595 57.967 56.400 -0.046 0.000 0.804 109 E CB 0.045 29.712 29.700 -0.055 0.000 0.741 109 E HN 0.621 nan 8.360 nan 0.000 0.458 110 E N 0.057 120.244 120.200 -0.021 0.000 2.526 110 E HA 0.309 4.659 4.350 0.000 0.000 0.208 110 E C 0.168 176.756 176.600 -0.020 0.000 0.997 110 E CA -0.199 56.190 56.400 -0.019 0.000 0.961 110 E CB 0.595 30.288 29.700 -0.010 0.000 1.030 110 E HN 0.015 nan 8.360 nan 0.000 0.483 111 A N 1.788 124.593 122.820 -0.025 0.000 2.445 111 A HA 0.307 4.627 4.320 0.000 0.000 0.242 111 A C 0.360 177.922 177.584 -0.038 0.000 1.075 111 A CA -0.230 51.786 52.037 -0.035 0.000 0.777 111 A CB 0.377 19.344 19.000 -0.055 0.000 1.013 111 A HN 0.283 nan 8.150 nan 0.000 0.493 112 S N 1.306 116.985 115.700 -0.036 0.000 2.462 112 S HA 0.730 5.200 4.470 0.000 0.000 0.294 112 S C -0.488 174.085 174.600 -0.046 0.000 1.144 112 S CA -0.600 57.577 58.200 -0.038 0.000 1.088 112 S CB 0.735 63.916 63.200 -0.030 0.000 1.009 112 S HN 0.555 nan 8.310 nan 0.000 0.484 113 L N 1.686 122.881 121.223 -0.048 0.000 2.409 113 L HA 0.448 4.788 4.340 0.000 0.000 0.262 113 L C -0.143 176.701 176.870 -0.044 0.000 0.992 113 L CA -0.844 53.964 54.840 -0.054 0.000 0.817 113 L CB 2.251 44.271 42.059 -0.064 0.000 1.350 113 L HN 0.542 nan 8.230 nan 0.000 0.411 114 D N 0.470 120.844 120.400 -0.043 0.000 2.289 114 D HA 0.032 4.672 4.640 0.000 0.000 0.207 114 D C -0.096 176.191 176.300 -0.022 0.000 0.966 114 D CA 1.071 55.052 54.000 -0.032 0.000 0.868 114 D CB 0.604 41.384 40.800 -0.033 0.000 0.943 114 D HN 0.501 nan 8.370 nan 0.000 0.514 115 E N -0.009 120.178 120.200 -0.022 0.000 2.383 115 E HA 0.332 4.682 4.350 0.000 0.000 0.275 115 E C -2.599 173.990 176.600 -0.018 0.000 0.918 115 E CA -1.944 54.454 56.400 -0.004 0.000 0.764 115 E CB 2.984 32.710 29.700 0.043 0.000 1.252 115 E HN -0.131 nan 8.360 nan 0.000 0.449 116 P HA 0.066 nan 4.420 nan 0.000 0.278 116 P C -0.587 176.695 177.300 -0.031 0.000 1.238 116 P CA -0.403 62.673 63.100 -0.039 0.000 0.794 116 P CB 0.894 32.564 31.700 -0.051 0.000 0.955 117 V N 0.262 120.150 119.914 -0.044 0.000 2.630 117 V HA 0.549 4.669 4.120 0.000 0.000 0.305 117 V C -0.151 175.900 176.094 -0.071 0.000 1.046 117 V CA -0.358 61.924 62.300 -0.030 0.000 0.934 117 V CB 1.511 33.326 31.823 -0.013 0.000 1.003 117 V HN 0.435 nan 8.190 nan 0.000 0.451 118 T N 4.279 118.760 114.554 -0.122 0.000 2.889 118 T HA 0.644 4.994 4.350 0.000 0.000 0.291 118 T C -0.340 174.281 174.700 -0.131 0.000 0.995 118 T CA -0.096 61.848 62.100 -0.260 0.000 1.092 118 T CB 1.238 69.715 68.868 -0.651 0.000 0.954 118 T HN 0.775 nan 8.240 nan 0.000 0.506 119 V N 2.700 122.523 119.914 -0.151 0.000 3.007 119 V HA 0.533 4.653 4.120 0.000 0.000 0.311 119 V C -1.515 174.525 176.094 -0.090 0.000 1.120 119 V CA -1.021 61.276 62.300 -0.003 0.000 0.980 119 V CB 2.375 34.210 31.823 0.020 0.000 1.033 119 V HN 0.928 nan 8.190 nan 0.000 0.429 120 W N 3.832 125.156 121.300 0.040 0.000 2.463 120 W HA 0.649 5.309 4.660 0.000 0.000 0.316 120 W C 0.237 176.819 176.519 0.104 0.000 1.004 120 W CA -0.329 57.048 57.345 0.055 0.000 1.309 120 W CB 1.688 31.163 29.460 0.025 0.000 1.288 120 W HN 0.503 nan 8.180 nan 0.000 0.423 124 D N 2.210 122.536 120.400 -0.122 0.000 2.365 124 D HA 0.387 5.027 4.640 0.000 0.000 0.237 124 D C 0.797 177.028 176.300 -0.115 0.000 1.190 124 D CA 0.651 54.583 54.000 -0.113 0.000 0.867 124 D CB 1.132 41.879 40.800 -0.088 0.000 1.050 124 D HN 0.651 nan 8.370 nan 0.000 0.491 125 T N 0.422 114.912 114.554 -0.107 0.000 3.134 125 T HA 0.455 4.805 4.350 0.000 0.000 0.260 125 T C 1.191 175.811 174.700 -0.134 0.000 1.027 125 T CA 0.129 62.190 62.100 -0.065 0.000 0.913 125 T CB 0.533 69.424 68.868 0.038 0.000 1.046 125 T HN 0.453 nan 8.240 nan 0.000 0.553 126 G N 1.134 109.737 108.800 -0.328 0.000 3.465 126 G HA2 -0.134 3.826 3.960 0.000 0.000 0.219 126 G HA3 -0.134 3.826 3.960 0.000 0.000 0.219 126 G C 0.696 175.259 174.900 -0.561 0.000 0.984 126 G CA 0.209 45.038 45.100 -0.450 0.000 0.864 126 G HN 0.333 nan 8.290 nan 0.000 0.485 127 M N 0.796 120.182 119.600 -0.358 0.000 2.229 127 M HA 0.170 4.650 4.480 0.000 0.000 0.264 127 M C 1.169 177.371 176.300 -0.164 0.000 1.063 127 M CA 1.896 57.073 55.300 -0.206 0.000 1.114 127 M CB -0.437 32.098 32.600 -0.109 0.000 1.387 127 M HN 0.350 nan 8.290 nan 0.000 0.420 128 H N -0.395 118.651 119.070 -0.039 0.000 2.770 128 H HA -0.208 4.348 4.556 0.000 0.000 0.309 128 H C 0.934 176.227 175.328 -0.059 0.000 1.206 128 H CA 1.291 57.310 56.048 -0.049 0.000 1.147 128 H CB -1.615 28.123 29.762 -0.041 0.000 1.422 128 H HN 0.607 nan 8.280 nan 0.000 0.420 129 R N -0.413 120.080 120.500 -0.012 0.000 2.055 129 R HA 0.406 4.746 4.340 0.000 0.000 0.190 129 R C 0.268 176.504 176.300 -0.106 0.000 1.443 129 R CA 0.137 56.210 56.100 -0.045 0.000 1.188 129 R CB 0.884 31.156 30.300 -0.046 0.000 1.068 129 R HN 0.127 nan 8.270 nan 0.000 0.475 130 L N 0.085 121.221 121.223 -0.145 0.000 2.323 130 L HA 0.636 4.976 4.340 0.000 0.000 0.265 130 L C -0.604 176.160 176.870 -0.176 0.000 1.012 130 L CA -0.463 54.217 54.840 -0.267 0.000 0.820 130 L CB 2.304 44.130 42.059 -0.388 0.000 1.334 130 L HN 0.719 nan 8.230 nan 0.000 0.427 131 G N 0.464 109.166 108.800 -0.165 0.000 2.484 131 G HA2 0.015 3.975 3.960 0.000 0.000 0.685 131 G HA3 0.015 3.975 3.960 0.000 0.000 0.685 131 G C -1.434 173.376 174.900 -0.149 0.000 1.294 131 G CA -1.055 43.982 45.100 -0.105 0.000 0.879 131 G HN 0.373 nan 8.290 nan 0.000 0.646 132 V N 2.012 121.772 119.914 -0.257 0.000 2.530 132 V HA 0.410 4.530 4.120 0.000 0.000 0.282 132 V C 1.350 177.316 176.094 -0.213 0.000 1.048 132 V CA -0.315 61.792 62.300 -0.322 0.000 0.997 132 V CB 1.090 32.553 31.823 -0.600 0.000 0.987 132 V HN 0.768 nan 8.190 nan 0.000 0.477 133 R N 4.929 125.353 120.500 -0.127 0.000 2.679 133 R HA 0.177 4.517 4.340 0.000 0.000 0.269 133 R C -1.612 174.625 176.300 -0.105 0.000 1.076 133 R CA -1.285 54.770 56.100 -0.075 0.000 1.160 133 R CB 0.195 30.485 30.300 -0.016 0.000 1.054 133 R HN 0.434 nan 8.270 nan 0.000 0.507 134 P HA -0.142 nan 4.420 nan 0.000 0.216 134 P C 0.186 177.467 177.300 -0.032 0.000 1.153 134 P CA 1.223 64.267 63.100 -0.093 0.000 0.848 134 P CB 0.245 31.921 31.700 -0.039 0.000 0.787 135 E N -0.946 119.250 120.200 -0.005 0.000 2.396 135 E HA -0.175 4.176 4.350 0.000 0.000 0.200 135 E C 1.526 178.144 176.600 0.030 0.000 1.023 135 E CA 1.029 57.439 56.400 0.017 0.000 0.857 135 E CB -0.491 29.219 29.700 0.017 0.000 0.775 135 E HN 0.323 nan 8.360 nan 0.000 0.525 136 Q N -1.785 118.025 119.800 0.016 0.000 2.140 136 Q HA 0.381 4.721 4.340 0.000 0.000 0.227 136 Q C 1.220 177.268 176.000 0.080 0.000 0.798 136 Q CA 0.463 56.295 55.803 0.049 0.000 0.987 136 Q CB 0.988 29.744 28.738 0.030 0.000 1.161 136 Q HN 0.244 nan 8.270 nan 0.000 0.480 137 A N -0.141 122.690 122.820 0.018 0.000 2.195 137 A HA 0.039 4.359 4.320 0.000 0.000 0.210 137 A C 1.602 179.357 177.584 0.285 0.000 1.165 137 A CA 0.723 52.751 52.037 -0.015 0.000 0.806 137 A CB 0.157 18.890 19.000 -0.445 0.000 0.847 137 A HN 0.179 nan 8.150 nan 0.000 0.482 138 E N -0.571 119.824 120.200 0.324 0.000 2.447 138 E HA 0.311 4.661 4.350 0.000 0.000 0.195 138 E C 1.618 178.432 176.600 0.358 0.000 1.028 138 E CA 0.756 57.404 56.400 0.413 0.000 0.876 138 E CB 0.024 29.879 29.700 0.258 0.000 0.885 138 E HN 0.501 nan 8.360 nan 0.000 0.500 139 A N -0.008 122.992 122.820 0.300 0.000 1.922 139 A HA 0.049 4.369 4.320 0.000 0.000 0.216 139 A C 1.750 179.506 177.584 0.287 0.000 1.370 139 A CA 0.482 52.674 52.037 0.258 0.000 0.627 139 A CB -1.103 18.005 19.000 0.181 0.000 1.060 139 A HN 0.328 nan 8.150 nan 0.000 0.487 140 F N -0.468 119.564 119.950 0.138 0.000 2.076 140 F HA -0.407 4.121 4.527 0.000 0.000 0.285 140 F C 2.188 178.086 175.800 0.163 0.000 1.083 140 F CA 2.828 60.901 58.000 0.122 0.000 1.294 140 F CB -0.825 38.233 39.000 0.098 0.000 0.947 140 F HN 0.440 nan 8.300 nan 0.000 0.501 141 Y N -0.707 119.841 120.300 0.413 0.000 2.128 141 Y HA -0.330 4.220 4.550 0.000 0.000 0.284 141 Y C 2.713 178.722 175.900 0.182 0.000 1.154 141 Y CA 2.375 60.676 58.100 0.335 0.000 1.149 141 Y CB -0.848 37.870 38.460 0.430 0.000 0.976 141 Y HN 0.281 nan 8.280 nan 0.000 0.505 142 H N 0.056 119.243 119.070 0.195 0.000 2.457 142 H HA -0.018 4.538 4.556 0.000 0.000 0.294 142 H C 2.139 177.432 175.328 -0.059 0.000 1.064 142 H CA 1.594 57.682 56.048 0.067 0.000 1.330 142 H CB 0.021 29.848 29.762 0.108 0.000 1.395 142 H HN 0.243 nan 8.280 nan 0.000 0.541 143 R N -0.448 119.999 120.500 -0.088 0.000 2.148 143 R HA -0.024 4.316 4.340 0.000 0.000 0.223 143 R C 2.139 178.284 176.300 -0.257 0.000 1.088 143 R CA 1.047 57.035 56.100 -0.186 0.000 0.985 143 R CB -0.036 30.162 30.300 -0.170 0.000 0.880 143 R HN 0.356 nan 8.270 nan 0.000 0.451 144 L N 0.339 121.390 121.223 -0.287 0.000 2.156 144 L HA -0.089 4.251 4.340 0.000 0.000 0.208 144 L C 2.218 178.901 176.870 -0.312 0.000 1.095 144 L CA 1.344 56.018 54.840 -0.278 0.000 0.770 144 L CB -0.457 41.452 42.059 -0.250 0.000 0.914 144 L HN 0.284 nan 8.230 nan 0.000 0.439 145 T N -4.127 110.181 114.554 -0.409 0.000 3.118 145 T HA -0.062 4.288 4.350 0.000 0.000 0.260 145 T C 1.541 176.072 174.700 -0.282 0.000 1.139 145 T CA 0.391 62.284 62.100 -0.344 0.000 1.085 145 T CB 0.012 68.678 68.868 -0.337 0.000 0.934 145 T HN 0.181 nan 8.240 nan 0.000 0.518 146 Q N -0.102 119.518 119.800 -0.301 0.000 2.282 146 Q HA 0.298 4.638 4.340 0.000 0.000 0.206 146 Q C 0.263 176.168 176.000 -0.158 0.000 0.878 146 Q CA -0.176 55.491 55.803 -0.227 0.000 0.944 146 Q CB -0.180 28.411 28.738 -0.246 0.000 1.100 146 Q HN 0.517 nan 8.270 nan 0.000 0.509 147 C N 2.381 121.586 119.300 -0.159 0.000 2.514 147 C HA 0.227 4.687 4.460 0.000 0.000 0.392 147 C C 1.522 176.448 174.990 -0.106 0.000 1.294 147 C CA -0.500 58.446 59.018 -0.121 0.000 1.957 147 C CB 0.452 28.121 27.740 -0.119 0.000 2.541 147 C HN 0.275 nan 8.230 nan 0.000 0.569 148 K N 2.418 122.767 120.400 -0.084 0.000 2.404 148 K HA 0.045 4.366 4.320 0.000 0.000 0.194 148 K C 0.739 177.298 176.600 -0.067 0.000 1.023 148 K CA 0.305 56.549 56.287 -0.072 0.000 1.094 148 K CB 0.005 32.470 32.500 -0.059 0.000 0.841 148 K HN 0.545 nan 8.250 nan 0.000 0.523 149 N N 0.847 119.505 118.700 -0.069 0.000 2.463 149 N HA -0.009 4.731 4.740 0.000 0.000 0.181 149 N C -0.116 175.353 175.510 -0.069 0.000 1.078 149 N CA 0.239 53.250 53.050 -0.065 0.000 0.902 149 N CB 0.497 38.946 38.487 -0.063 0.000 0.970 149 N HN -0.110 nan 8.380 nan 0.000 0.451 150 V N 1.560 121.426 119.914 -0.081 0.000 2.370 150 V HA 0.265 4.385 4.120 0.000 0.000 0.283 150 V C 0.656 176.688 176.094 -0.103 0.000 1.023 150 V CA -0.889 61.356 62.300 -0.091 0.000 0.857 150 V CB 1.875 33.634 31.823 -0.106 0.000 0.985 150 V HN -0.001 nan 8.190 nan 0.000 0.443 151 R N 4.143 124.578 120.500 -0.109 0.000 2.399 151 R HA 0.107 4.447 4.340 0.000 0.000 0.324 151 R C -0.041 176.177 176.300 -0.138 0.000 1.030 151 R CA -0.326 55.703 56.100 -0.117 0.000 0.984 151 R CB 0.302 30.524 30.300 -0.129 0.000 0.961 151 R HN 0.641 nan 8.270 nan 0.000 0.433 152 Q N 4.287 124.016 119.800 -0.120 0.000 2.340 152 Q HA 0.240 4.580 4.340 0.000 0.000 0.249 152 Q C -1.711 174.219 176.000 -0.116 0.000 0.957 152 Q CA -1.392 54.337 55.803 -0.123 0.000 0.882 152 Q CB 0.514 29.191 28.738 -0.101 0.000 1.235 152 Q HN 0.560 nan 8.270 nan 0.000 0.439 153 P HA 0.242 nan 4.420 nan 0.000 0.278 153 P C -0.639 176.558 177.300 -0.173 0.000 1.266 153 P CA -0.542 62.486 63.100 -0.121 0.000 0.807 153 P CB 0.779 32.429 31.700 -0.084 0.000 1.094 154 V N 2.698 122.520 119.914 -0.154 0.000 2.508 154 V HA 0.094 4.215 4.120 0.000 0.000 0.281 154 V C 0.859 176.872 176.094 -0.135 0.000 1.041 154 V CA -0.330 61.869 62.300 -0.169 0.000 1.016 154 V CB -0.157 31.520 31.823 -0.243 0.000 0.984 154 V HN 0.527 nan 8.190 nan 0.000 0.478 155 N N 4.462 122.964 118.700 -0.330 0.000 2.463 155 N HA 0.582 5.322 4.740 0.000 0.000 0.270 155 N C -0.634 174.832 175.510 -0.072 0.000 1.205 155 N CA -0.385 52.365 53.050 -0.501 0.000 0.974 155 N CB 2.070 39.600 38.487 -1.595 0.000 1.197 155 N HN 0.472 nan 8.380 nan 0.000 0.504 156 I N 0.682 121.328 120.570 0.126 0.000 2.418 156 I HA 0.318 4.488 4.170 0.000 0.000 0.287 156 I C -0.342 176.144 176.117 0.615 0.000 1.008 156 I CA -0.819 60.699 61.300 0.363 0.000 1.104 156 I CB 2.041 40.164 38.000 0.205 0.000 1.264 156 I HN 0.022 nan 8.210 nan 0.000 0.438 157 V N 5.059 125.306 119.914 0.556 0.000 2.864 157 V HA 0.809 4.929 4.120 0.000 0.000 0.314 157 V C -0.633 175.612 176.094 0.252 0.000 1.073 157 V CA 0.025 62.559 62.300 0.390 0.000 0.956 157 V CB 2.370 34.300 31.823 0.178 0.000 1.023 157 V HN 0.833 nan 8.190 nan 0.000 0.435 158 S N 2.503 118.234 115.700 0.052 0.000 2.643 158 S HA 0.682 5.153 4.470 0.000 0.000 0.270 158 S C -2.041 172.445 174.600 -0.191 0.000 1.166 158 S CA -0.457 57.702 58.200 -0.069 0.000 0.815 158 S CB 1.640 64.793 63.200 -0.079 0.000 1.139 158 S HN 1.087 nan 8.310 nan 0.000 0.472 159 H N 0.186 119.058 119.070 -0.329 0.000 2.894 159 H HA 0.577 5.133 4.556 0.000 0.000 0.367 159 H C -1.502 173.648 175.328 -0.298 0.000 1.144 159 H CA -0.587 55.256 56.048 -0.342 0.000 1.180 159 H CB 0.801 30.458 29.762 -0.174 0.000 1.758 159 H HN 0.500 nan 8.280 nan 0.000 0.541 160 F N 2.212 121.881 119.950 -0.468 0.000 2.399 160 F HA 0.388 4.915 4.527 0.000 0.000 0.342 160 F C 1.196 176.725 175.800 -0.451 0.000 1.106 160 F CA 0.105 57.849 58.000 -0.428 0.000 1.196 160 F CB 1.389 40.147 39.000 -0.403 0.000 1.163 160 F HN 0.724 nan 8.300 nan 0.000 0.547 161 A N 3.135 125.911 122.820 -0.073 0.000 2.343 161 A HA 0.308 4.628 4.320 0.000 0.000 0.223 161 A C 0.723 178.249 177.584 -0.096 0.000 1.214 161 A CA -0.084 51.889 52.037 -0.106 0.000 0.900 161 A CB 0.160 19.108 19.000 -0.086 0.000 0.942 161 A HN 0.806 nan 8.150 nan 0.000 0.507 162 R N -1.116 119.314 120.500 -0.117 0.000 2.568 162 R HA 0.287 4.627 4.340 0.000 0.000 0.232 162 R C 0.456 176.653 176.300 -0.173 0.000 1.412 162 R CA 0.495 56.528 56.100 -0.111 0.000 1.492 162 R CB 0.428 30.674 30.300 -0.090 0.000 1.441 162 R HN 0.221 nan 8.270 nan 0.000 0.768 163 A N 0.751 123.470 122.820 -0.168 0.000 2.132 163 A HA -0.079 4.241 4.320 0.000 0.000 0.213 163 A C 1.372 179.057 177.584 0.169 0.000 1.154 163 A CA 0.874 52.799 52.037 -0.187 0.000 0.753 163 A CB 0.078 18.959 19.000 -0.197 0.000 0.826 163 A HN 0.454 nan 8.150 nan 0.000 0.469 164 D N 0.048 120.507 120.400 0.099 0.000 2.328 164 D HA -0.010 4.630 4.640 0.000 0.000 0.226 164 D C -0.091 176.274 176.300 0.108 0.000 1.066 164 D CA 0.247 54.321 54.000 0.123 0.000 0.861 164 D CB -0.207 40.651 40.800 0.097 0.000 0.912 164 D HN 0.510 nan 8.370 nan 0.000 0.521 165 E N 1.415 121.681 120.200 0.110 0.000 3.303 165 E HA 0.136 4.486 4.350 0.000 0.000 0.215 165 E C -1.817 174.873 176.600 0.151 0.000 1.181 165 E CA -1.606 54.848 56.400 0.090 0.000 0.998 165 E CB 1.502 31.228 29.700 0.043 0.000 1.312 165 E HN 0.057 nan 8.360 nan 0.000 0.412 166 P HA -0.216 nan 4.420 nan 0.000 0.220 166 P C 0.713 178.098 177.300 0.142 0.000 1.144 166 P CA 1.121 64.349 63.100 0.213 0.000 0.800 166 P CB 0.316 31.988 31.700 -0.046 0.000 0.772 167 K N -0.535 119.914 120.400 0.081 0.000 2.305 167 K HA 0.018 4.339 4.320 0.000 0.000 0.199 167 K C 1.270 177.905 176.600 0.057 0.000 1.047 167 K CA 0.468 56.787 56.287 0.053 0.000 0.976 167 K CB -0.315 32.203 32.500 0.029 0.000 0.765 167 K HN 0.346 nan 8.250 nan 0.000 0.474 168 C N -0.772 118.564 119.300 0.061 0.000 2.405 168 C HA 0.574 5.034 4.460 0.000 0.000 0.365 168 C C 1.507 176.520 174.990 0.039 0.000 1.233 168 C CA -1.120 57.919 59.018 0.036 0.000 2.230 168 C CB 0.649 28.398 27.740 0.015 0.000 2.443 168 C HN 0.398 nan 8.230 nan 0.000 0.556 169 G N 1.032 109.845 108.800 0.022 0.000 3.332 169 G HA2 0.371 4.331 3.960 0.000 0.000 0.242 169 G HA3 0.371 4.331 3.960 0.000 0.000 0.242 169 G C 1.169 176.041 174.900 -0.046 0.000 1.276 169 G CA 0.585 45.691 45.100 0.010 0.000 0.988 169 G HN 1.302 nan 8.290 nan 0.000 0.517 170 A N 0.493 123.266 122.820 -0.078 0.000 1.865 170 A HA -0.074 4.246 4.320 0.000 0.000 0.217 170 A C 2.481 179.935 177.584 -0.218 0.000 1.191 170 A CA 2.298 54.264 52.037 -0.118 0.000 0.623 170 A CB -0.713 18.215 19.000 -0.119 0.000 0.826 170 A HN 0.282 nan 8.150 nan 0.000 0.444 171 T N 0.409 114.702 114.554 -0.435 0.000 2.951 171 T HA -0.058 4.292 4.350 0.000 0.000 0.268 171 T C 1.199 175.581 174.700 -0.530 0.000 1.073 171 T CA 1.512 63.124 62.100 -0.814 0.000 1.134 171 T CB -0.210 67.581 68.868 -1.795 0.000 0.884 171 T HN 0.748 nan 8.240 nan 0.000 0.479 172 E N 0.336 120.354 120.200 -0.302 0.000 2.476 172 E HA 0.165 4.515 4.350 0.000 0.000 0.196 172 E C 1.550 178.139 176.600 -0.018 0.000 1.029 172 E CA 0.028 56.365 56.400 -0.104 0.000 0.896 172 E CB 0.293 30.000 29.700 0.011 0.000 1.012 172 E HN 0.239 nan 8.360 nan 0.000 0.475 173 K N 0.245 120.621 120.400 -0.039 0.000 2.354 173 K HA 0.134 4.455 4.320 0.000 0.000 0.194 173 K C 1.502 178.124 176.600 0.037 0.000 1.038 173 K CA 0.278 56.568 56.287 0.006 0.000 1.052 173 K CB 0.690 33.185 32.500 -0.010 0.000 0.861 173 K HN 0.069 nan 8.250 nan 0.000 0.535 174 Q N -0.510 119.322 119.800 0.053 0.000 2.384 174 Q HA 0.109 4.449 4.340 0.000 0.000 0.264 174 Q C 1.544 177.665 176.000 0.202 0.000 0.825 174 Q CA -0.013 55.847 55.803 0.094 0.000 0.984 174 Q CB 0.652 29.445 28.738 0.093 0.000 1.183 174 Q HN 0.054 nan 8.270 nan 0.000 0.537 175 L N 1.010 122.367 121.223 0.224 0.000 2.109 175 L HA 0.066 4.406 4.340 0.000 0.000 0.207 175 L C 2.254 179.294 176.870 0.284 0.000 1.086 175 L CA 1.825 56.855 54.840 0.316 0.000 0.760 175 L CB -1.138 41.077 42.059 0.261 0.000 0.910 175 L HN 0.132 nan 8.230 nan 0.000 0.437 176 A N -0.271 122.657 122.820 0.179 0.000 1.883 176 A HA -0.214 4.106 4.320 0.000 0.000 0.217 176 A C 2.292 179.963 177.584 0.145 0.000 1.186 176 A CA 2.004 54.128 52.037 0.145 0.000 0.624 176 A CB -0.669 18.389 19.000 0.096 0.000 0.822 176 A HN 0.410 nan 8.150 nan 0.000 0.444 177 I N -2.174 118.483 120.570 0.145 0.000 2.252 177 I HA -0.190 3.980 4.170 0.000 0.000 0.245 177 I C 2.318 178.541 176.117 0.177 0.000 1.102 177 I CA 1.414 62.792 61.300 0.130 0.000 1.385 177 I CB -0.323 37.734 38.000 0.096 0.000 1.064 177 I HN 0.425 nan 8.210 nan 0.000 0.414 178 F N 1.819 121.812 119.950 0.071 0.000 2.365 178 F HA -0.138 4.389 4.527 0.000 0.000 0.300 178 F C 2.142 177.980 175.800 0.063 0.000 1.090 178 F CA 1.362 59.401 58.000 0.065 0.000 1.408 178 F CB -0.205 38.821 39.000 0.044 0.000 1.060 178 F HN 0.071 nan 8.300 nan 0.000 0.534 179 N N -0.545 118.231 118.700 0.126 0.000 2.387 179 N HA -0.060 4.680 4.740 0.000 0.000 0.176 179 N C 1.732 177.235 175.510 -0.012 0.000 1.022 179 N CA 1.598 54.670 53.050 0.038 0.000 0.883 179 N CB -0.495 38.098 38.487 0.176 0.000 1.019 179 N HN 0.217 nan 8.380 nan 0.000 0.435 180 T N 0.696 115.272 114.554 0.037 0.000 2.759 180 T HA -0.143 4.207 4.350 0.000 0.000 0.269 180 T C 1.676 176.379 174.700 0.006 0.000 1.042 180 T CA 0.878 62.993 62.100 0.024 0.000 1.140 180 T CB -0.432 68.471 68.868 0.057 0.000 0.864 180 T HN 0.253 nan 8.240 nan 0.000 0.455 181 F N 0.819 120.677 119.950 -0.153 0.000 2.367 181 F HA 0.010 4.537 4.527 0.000 0.000 0.298 181 F C 1.828 177.453 175.800 -0.292 0.000 1.094 181 F CA 0.427 58.304 58.000 -0.205 0.000 1.409 181 F CB -0.049 38.831 39.000 -0.200 0.000 1.064 181 F HN 0.140 nan 8.300 nan 0.000 0.528 182 C N 0.513 119.556 119.300 -0.429 0.000 2.673 182 C HA 0.100 4.560 4.460 0.000 0.000 0.264 182 C C 0.668 175.434 174.990 -0.374 0.000 1.304 182 C CA -0.532 58.164 59.018 -0.536 0.000 1.727 182 C CB -1.384 26.023 27.740 -0.554 0.000 1.932 182 C HN 0.255 nan 8.230 nan 0.000 0.563 183 E N 1.088 121.132 120.200 -0.260 0.000 3.250 183 E HA 0.168 4.518 4.350 0.000 0.000 0.244 183 E C 1.300 177.768 176.600 -0.220 0.000 0.931 183 E CA 1.023 57.315 56.400 -0.181 0.000 0.954 183 E CB -0.274 29.348 29.700 -0.130 0.000 0.894 183 E HN 0.735 nan 8.360 nan 0.000 0.560 184 G N 3.450 112.149 108.800 -0.168 0.000 2.194 184 G HA2 -0.285 3.676 3.960 0.000 0.000 0.236 184 G HA3 -0.285 3.676 3.960 0.000 0.000 0.236 184 G C 0.093 174.898 174.900 -0.159 0.000 0.987 184 G CA -0.032 44.983 45.100 -0.141 0.000 0.635 184 G HN 0.426 nan 8.290 nan 0.000 0.520 185 K N 1.720 121.982 120.400 -0.230 0.000 2.130 185 K HA 0.537 4.857 4.320 0.000 0.000 0.268 185 K C -1.682 174.838 176.600 -0.133 0.000 0.983 185 K CA -1.373 54.778 56.287 -0.227 0.000 0.893 185 K CB 1.964 34.195 32.500 -0.448 0.000 1.066 185 K HN 0.193 nan 8.250 nan 0.000 0.450 186 P HA 0.284 nan 4.420 nan 0.000 0.302 186 P C -0.114 177.157 177.300 -0.049 0.000 1.307 186 P CA -0.206 62.869 63.100 -0.042 0.000 0.754 186 P CB 0.372 32.057 31.700 -0.024 0.000 1.298 187 G N -0.762 108.007 108.800 -0.052 0.000 2.733 187 G HA2 -0.095 3.865 3.960 0.000 0.000 0.686 187 G HA3 -0.095 3.865 3.960 0.000 0.000 0.686 187 G C -0.591 174.254 174.900 -0.091 0.000 1.373 187 G CA -0.741 44.298 45.100 -0.102 0.000 0.838 187 G HN 0.630 nan 8.290 nan 0.000 0.588 188 Q N 0.304 120.001 119.800 -0.171 0.000 2.443 188 Q HA 0.478 4.818 4.340 0.000 0.000 0.232 188 Q C 0.924 176.992 176.000 0.114 0.000 1.026 188 Q CA 0.224 56.040 55.803 0.022 0.000 0.924 188 Q CB 0.703 29.466 28.738 0.041 0.000 1.256 188 Q HN 0.656 nan 8.270 nan 0.000 0.519 189 R N 0.035 120.742 120.500 0.345 0.000 2.670 189 R HA 0.644 4.985 4.340 0.000 0.000 0.289 189 R C -0.694 175.986 176.300 0.633 0.000 0.965 189 R CA -0.582 55.766 56.100 0.413 0.000 0.899 189 R CB 1.927 32.252 30.300 0.042 0.000 1.173 189 R HN 0.489 nan 8.270 nan 0.000 0.456 190 S N 2.330 118.402 115.700 0.620 0.000 2.603 190 S HA 0.425 4.895 4.470 0.000 0.000 0.274 190 S C -0.566 174.065 174.600 0.053 0.000 1.168 190 S CA -0.604 57.811 58.200 0.359 0.000 0.963 190 S CB 1.157 64.428 63.200 0.119 0.000 1.078 190 S HN 0.800 nan 8.310 nan 0.000 0.477 191 I N 3.304 123.809 120.570 -0.109 0.000 5.046 191 I HA 0.498 4.668 4.170 0.000 0.000 0.341 191 I C 0.350 176.179 176.117 -0.479 0.000 1.257 191 I CA -0.023 60.958 61.300 -0.533 0.000 1.421 191 I CB 0.385 37.672 38.000 -1.188 0.000 1.495 191 I HN 0.685 nan 8.210 nan 0.000 0.518 192 A N 1.684 124.428 122.820 -0.128 0.000 2.328 192 A HA 0.802 5.122 4.320 0.000 0.000 0.284 192 A C 0.146 177.782 177.584 0.087 0.000 1.160 192 A CA 0.328 52.389 52.037 0.041 0.000 0.818 192 A CB 0.591 19.725 19.000 0.223 0.000 1.087 192 A HN 0.386 nan 8.150 nan 0.000 0.504 193 A N 1.583 124.494 122.820 0.152 0.000 3.200 193 A HA 0.679 4.999 4.320 0.000 0.000 0.208 193 A C 1.569 179.233 177.584 0.133 0.000 1.360 193 A CA 0.484 52.620 52.037 0.166 0.000 0.892 193 A CB -0.473 18.720 19.000 0.322 0.000 1.600 193 A HN 0.820 nan 8.150 nan 0.000 0.501 194 S N -0.318 115.455 115.700 0.122 0.000 2.368 194 S HA -0.159 4.311 4.470 0.000 0.000 0.226 194 S C 1.997 176.627 174.600 0.050 0.000 1.044 194 S CA 2.097 60.327 58.200 0.050 0.000 1.062 194 S CB -0.832 62.398 63.200 0.050 0.000 0.931 194 S HN 1.022 nan 8.310 nan 0.000 0.440 195 G N 1.006 109.881 108.800 0.125 0.000 2.459 195 G HA2 -0.084 3.876 3.960 0.000 0.000 0.217 195 G HA3 -0.084 3.876 3.960 0.000 0.000 0.217 195 G C 1.488 176.554 174.900 0.277 0.000 1.183 195 G CA 1.011 46.205 45.100 0.156 0.000 0.776 195 G HN 0.585 nan 8.290 nan 0.000 0.552 196 G N 0.896 109.904 108.800 0.346 0.000 2.442 196 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 196 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 196 G C 1.778 176.934 174.900 0.427 0.000 1.141 196 G CA 0.865 46.256 45.100 0.484 0.000 0.763 196 G HN 0.461 nan 8.290 nan 0.000 0.554 197 I N 0.120 120.844 120.570 0.257 0.000 2.179 197 I HA -0.119 4.051 4.170 0.000 0.000 0.242 197 I C 2.651 178.893 176.117 0.208 0.000 1.088 197 I CA 0.863 62.261 61.300 0.163 0.000 1.357 197 I CB -0.179 37.791 38.000 -0.050 0.000 1.051 197 I HN 0.139 nan 8.210 nan 0.000 0.409 198 L N -0.228 121.025 121.223 0.049 0.000 2.131 198 L HA -0.076 4.264 4.340 0.000 0.000 0.206 198 L C 2.135 179.005 176.870 0.000 0.000 1.087 198 L CA 0.958 55.767 54.840 -0.051 0.000 0.767 198 L CB -0.230 41.587 42.059 -0.403 0.000 0.917 198 L HN 0.230 nan 8.230 nan 0.000 0.441 199 L N -2.576 118.645 121.223 -0.003 0.000 2.556 199 L HA 0.083 4.423 4.340 0.000 0.000 0.226 199 L C -0.273 176.251 176.870 -0.577 0.000 1.089 199 L CA -0.039 54.637 54.840 -0.274 0.000 0.864 199 L CB 0.196 42.044 42.059 -0.352 0.000 1.067 199 L HN 0.230 nan 8.230 nan 0.000 0.477 200 W N 0.258 121.538 121.300 -0.033 0.000 2.485 200 W HA 0.384 5.044 4.660 -0.000 0.000 0.297 200 W C -2.229 174.171 176.519 -0.199 0.000 0.999 200 W CA -1.631 55.658 57.345 -0.094 0.000 1.512 200 W CB 0.264 29.661 29.460 -0.104 0.000 1.322 200 W HN -0.231 nan 8.180 nan 0.000 0.419 201 P HA -0.108 nan 4.420 nan 0.000 0.237 201 P C 0.491 177.431 177.300 -0.599 0.000 1.178 201 P CA 1.103 63.736 63.100 -0.779 0.000 0.766 201 P CB 0.391 31.823 31.700 -0.445 0.000 0.876 202 Q N -0.553 119.092 119.800 -0.257 0.000 2.242 202 Q HA 0.273 4.613 4.340 0.000 0.000 0.246 202 Q C 1.025 176.796 176.000 -0.381 0.000 0.883 202 Q CA 0.099 55.769 55.803 -0.221 0.000 0.984 202 Q CB -0.119 28.593 28.738 -0.043 0.000 1.096 202 Q HN 0.117 nan 8.270 nan 0.000 0.452 203 S N -2.358 113.042 115.700 -0.501 0.000 2.583 203 S HA 0.057 4.527 4.470 0.000 0.000 0.264 203 S C 0.730 175.208 174.600 -0.203 0.000 1.008 203 S CA -0.328 57.659 58.200 -0.355 0.000 1.435 203 S CB -0.296 63.032 63.200 0.214 0.000 1.236 203 S HN 0.536 nan 8.310 nan 0.000 0.669 204 H N 0.533 119.421 119.070 -0.303 0.000 2.326 204 H HA 0.131 4.687 4.556 0.000 0.000 0.301 204 H C 0.789 176.147 175.328 0.051 0.000 1.081 204 H CA 1.172 57.171 56.048 -0.083 0.000 1.334 204 H CB -0.181 29.546 29.762 -0.059 0.000 1.385 204 H HN 0.391 nan 8.280 nan 0.000 0.504 205 F N 0.122 120.241 119.950 0.283 0.000 1.897 205 F HA -0.456 4.071 4.527 0.000 0.000 0.219 205 F C 1.739 177.670 175.800 0.217 0.000 0.336 205 F CA 1.103 59.253 58.000 0.250 0.000 0.735 205 F CB -0.717 38.471 39.000 0.314 0.000 2.719 205 F HN 0.214 nan 8.300 nan 0.000 0.502 206 D N -1.764 118.958 120.400 0.536 0.000 2.183 206 D HA -0.021 4.619 4.640 0.000 0.000 0.205 206 D C -0.151 176.277 176.300 0.212 0.000 0.962 206 D CA 1.601 55.823 54.000 0.370 0.000 0.849 206 D CB 0.020 41.139 40.800 0.532 0.000 0.978 206 D HN 0.213 nan 8.370 nan 0.000 0.488 207 W N 0.760 122.220 121.300 0.268 0.000 2.998 207 W HA 0.392 5.053 4.660 0.000 0.000 0.335 207 W C -0.634 175.931 176.519 0.077 0.000 1.110 207 W CA -0.864 56.570 57.345 0.149 0.000 1.230 207 W CB 1.312 30.861 29.460 0.149 0.000 1.405 207 W HN -0.376 nan 8.180 nan 0.000 0.493 208 V N 0.878 120.906 119.914 0.190 0.000 2.769 208 V HA 0.684 4.804 4.120 0.000 0.000 0.312 208 V C -0.202 175.926 176.094 0.057 0.000 1.058 208 V CA -1.722 60.626 62.300 0.080 0.000 0.952 208 V CB 1.928 33.718 31.823 -0.056 0.000 1.019 208 V HN 0.554 nan 8.190 nan 0.000 0.445 209 R N 2.617 123.131 120.500 0.023 0.000 2.505 209 R HA 0.371 4.712 4.340 0.000 0.000 0.284 209 R C -2.789 173.508 176.300 -0.004 0.000 1.324 209 R CA -1.515 54.584 56.100 -0.002 0.000 1.432 209 R CB 1.144 31.422 30.300 -0.037 0.000 1.107 209 R HN 0.574 nan 8.270 nan 0.000 0.587 210 P HA 0.060 nan 4.420 nan 0.000 0.276 210 P C -0.217 177.019 177.300 -0.107 0.000 1.243 210 P CA 0.239 63.291 63.100 -0.080 0.000 0.768 210 P CB 1.938 33.557 31.700 -0.136 0.000 0.856 211 G N 2.767 111.518 108.800 -0.082 0.000 2.560 211 G HA2 0.039 3.999 3.960 0.000 0.000 0.212 211 G HA3 0.039 3.999 3.960 0.000 0.000 0.212 211 G C 1.154 175.882 174.900 -0.286 0.000 2.038 211 G CA -0.237 44.761 45.100 -0.170 0.000 0.728 211 G HN 0.443 nan 8.290 nan 0.000 0.784 212 I N 0.333 120.829 120.570 -0.124 0.000 2.194 212 I HA -0.176 3.994 4.170 0.000 0.000 0.246 212 I C 2.503 178.583 176.117 -0.062 0.000 1.093 212 I CA 1.203 62.453 61.300 -0.083 0.000 1.355 212 I CB 0.065 37.866 38.000 -0.332 0.000 1.046 212 I HN 0.221 nan 8.210 nan 0.000 0.413 213 I N 0.216 120.717 120.570 -0.114 0.000 2.614 213 I HA -0.249 3.922 4.170 0.000 0.000 0.258 213 I C 2.019 178.034 176.117 -0.169 0.000 1.189 213 I CA 1.205 62.436 61.300 -0.116 0.000 1.462 213 I CB -0.305 37.609 38.000 -0.144 0.000 1.092 213 I HN 0.264 nan 8.210 nan 0.000 0.442 214 L N -0.582 120.446 121.223 -0.326 0.000 2.191 214 L HA -0.208 4.133 4.340 0.000 0.000 0.212 214 L C 1.256 177.756 176.870 -0.617 0.000 1.103 214 L CA 1.566 56.099 54.840 -0.512 0.000 0.769 214 L CB -0.353 41.253 42.059 -0.756 0.000 0.908 214 L HN 0.303 nan 8.230 nan 0.000 0.438 215 Y N -0.581 119.602 120.300 -0.196 0.000 2.493 215 Y HA 0.290 4.840 4.550 0.000 0.000 0.275 215 Y C 1.572 177.460 175.900 -0.019 0.000 1.183 215 Y CA 0.329 58.327 58.100 -0.170 0.000 1.258 215 Y CB -0.037 38.237 38.460 -0.310 0.000 1.108 215 Y HN 0.280 nan 8.280 nan 0.000 0.521 216 G N 0.639 109.468 108.800 0.049 0.000 2.176 216 G HA2 -0.241 3.719 3.960 0.000 0.000 0.252 216 G HA3 -0.241 3.719 3.960 0.000 0.000 0.252 216 G C -0.481 174.477 174.900 0.097 0.000 1.024 216 G CA 0.257 45.408 45.100 0.086 0.000 0.755 216 G HN 0.177 nan 8.290 nan 0.000 0.507 217 V N 0.078 120.036 119.914 0.072 0.000 2.604 217 V HA 0.724 4.844 4.120 0.000 0.000 0.305 217 V C 0.750 176.853 176.094 0.014 0.000 1.043 217 V CA -0.183 62.140 62.300 0.038 0.000 0.888 217 V CB 1.833 33.658 31.823 0.002 0.000 0.995 217 V HN 0.562 nan 8.190 nan 0.000 0.429 218 S N 5.491 121.228 115.700 0.061 0.000 2.564 218 S HA 0.314 4.784 4.470 0.000 0.000 0.278 218 S C -1.213 173.412 174.600 0.041 0.000 1.333 218 S CA -0.896 57.363 58.200 0.100 0.000 1.048 218 S CB 1.114 64.449 63.200 0.226 0.000 0.900 218 S HN 0.711 nan 8.310 nan 0.000 0.505 219 P HA 0.171 nan 4.420 nan 0.000 0.251 219 P C -0.375 177.061 177.300 0.227 0.000 1.223 219 P CA 0.224 63.431 63.100 0.179 0.000 0.796 219 P CB -0.002 31.800 31.700 0.170 0.000 1.068 220 L N -0.518 120.802 121.223 0.162 0.000 2.343 220 L HA 0.617 4.957 4.340 0.000 0.000 0.275 220 L C 1.043 177.988 176.870 0.125 0.000 1.056 220 L CA -1.082 53.845 54.840 0.144 0.000 0.804 220 L CB 0.975 43.120 42.059 0.143 0.000 1.203 220 L HN -0.284 nan 8.230 nan 0.000 0.440 221 A N 0.866 123.746 122.820 0.099 0.000 2.929 221 A HA 0.095 4.416 4.320 0.000 0.000 0.279 221 A C 0.719 178.336 177.584 0.056 0.000 1.418 221 A CA -0.234 51.847 52.037 0.073 0.000 1.035 221 A CB -0.797 18.238 19.000 0.058 0.000 1.047 221 A HN 0.833 nan 8.150 nan 0.000 0.609 222 D N -0.767 119.671 120.400 0.064 0.000 2.369 222 D HA 0.020 4.660 4.640 0.000 0.000 0.211 222 D C 0.756 177.077 176.300 0.036 0.000 1.077 222 D CA -0.098 53.931 54.000 0.048 0.000 0.842 222 D CB -0.085 40.746 40.800 0.053 0.000 0.947 222 D HN 0.470 nan 8.370 nan 0.000 0.509 223 R N -0.551 119.972 120.500 0.039 0.000 3.142 223 R HA -0.093 4.247 4.340 0.000 0.000 0.498 223 R C -0.052 176.260 176.300 0.020 0.000 0.758 223 R CA 0.705 56.819 56.100 0.024 0.000 1.276 223 R CB -2.551 27.758 30.300 0.014 0.000 2.010 223 R HN 0.368 nan 8.270 nan 0.000 0.442 224 S N 0.582 116.304 115.700 0.037 0.000 2.632 224 S HA 0.567 5.037 4.470 0.000 0.000 0.271 224 S C 0.730 175.363 174.600 0.055 0.000 1.260 224 S CA 0.075 58.290 58.200 0.025 0.000 1.010 224 S CB 2.073 65.296 63.200 0.038 0.000 0.965 224 S HN 0.270 nan 8.310 nan 0.000 0.534 225 T N -1.777 112.797 114.554 0.034 0.000 2.892 225 T HA 0.613 4.963 4.350 0.000 0.000 0.280 225 T C 1.468 176.257 174.700 0.148 0.000 1.004 225 T CA -0.269 61.871 62.100 0.067 0.000 0.950 225 T CB 0.311 69.200 68.868 0.035 0.000 1.309 225 T HN 0.734 nan 8.240 nan 0.000 0.592 226 G N -0.405 108.485 108.800 0.150 0.000 2.443 226 G HA2 0.141 4.101 3.960 0.000 0.000 0.219 226 G HA3 0.141 4.101 3.960 0.000 0.000 0.219 226 G C 1.546 176.556 174.900 0.184 0.000 1.131 226 G CA 0.528 45.755 45.100 0.211 0.000 0.775 226 G HN 1.050 nan 8.290 nan 0.000 0.547 227 A N 0.188 123.057 122.820 0.082 0.000 2.206 227 A HA 0.158 4.479 4.320 0.000 0.000 0.211 227 A C 1.733 179.305 177.584 -0.021 0.000 1.158 227 A CA 1.410 53.469 52.037 0.038 0.000 0.761 227 A CB -0.050 18.957 19.000 0.012 0.000 0.801 227 A HN 0.227 nan 8.150 nan 0.000 0.473 228 D N -1.873 118.468 120.400 -0.099 0.000 2.350 228 D HA 0.176 4.816 4.640 0.000 0.000 0.213 228 D C 0.099 176.008 176.300 -0.652 0.000 1.031 228 D CA 0.644 54.419 54.000 -0.375 0.000 0.861 228 D CB 0.044 40.525 40.800 -0.532 0.000 0.926 228 D HN 0.477 nan 8.370 nan 0.000 0.520 229 F N -1.255 118.705 119.950 0.018 0.000 2.764 229 F HA 0.332 4.859 4.527 0.000 0.000 0.310 229 F C 1.571 177.390 175.800 0.031 0.000 1.124 229 F CA -0.333 57.677 58.000 0.017 0.000 1.252 229 F CB 0.947 39.955 39.000 0.013 0.000 1.010 229 F HN -0.080 nan 8.300 nan 0.000 0.518 230 G N 0.303 109.190 108.800 0.145 0.000 2.153 230 G HA2 -0.302 3.658 3.960 0.000 0.000 0.252 230 G HA3 -0.302 3.658 3.960 0.000 0.000 0.252 230 G C -0.049 175.005 174.900 0.257 0.000 0.994 230 G CA 0.056 45.256 45.100 0.167 0.000 0.698 230 G HN 0.379 nan 8.290 nan 0.000 0.521 231 C N 0.794 120.220 119.300 0.211 0.000 2.341 231 C HA 0.658 5.118 4.460 0.000 0.000 0.338 231 C C 0.586 175.662 174.990 0.143 0.000 1.257 231 C CA -0.703 58.438 59.018 0.205 0.000 1.883 231 C CB 1.180 29.005 27.740 0.141 0.000 2.334 231 C HN 0.589 nan 8.230 nan 0.000 0.524 232 Q N 4.084 123.961 119.800 0.128 0.000 2.257 232 Q HA 0.322 4.662 4.340 0.000 0.000 0.255 232 Q C -2.307 173.741 176.000 0.080 0.000 0.920 232 Q CA -1.525 54.304 55.803 0.043 0.000 0.927 232 Q CB 1.273 29.972 28.738 -0.064 0.000 1.229 232 Q HN 0.513 nan 8.270 nan 0.000 0.433 233 P HA -0.070 nan 4.420 nan 0.000 0.267 233 P C -0.025 177.366 177.300 0.152 0.000 1.205 233 P CA 0.233 63.411 63.100 0.130 0.000 0.765 233 P CB 1.069 32.842 31.700 0.122 0.000 0.828 234 V N 3.462 123.510 119.914 0.224 0.000 2.949 234 V HA 0.059 4.180 4.120 0.000 0.000 0.245 234 V C 1.453 177.705 176.094 0.263 0.000 1.086 234 V CA 1.148 63.597 62.300 0.248 0.000 1.097 234 V CB -0.340 31.665 31.823 0.305 0.000 0.762 234 V HN 0.557 nan 8.190 nan 0.000 0.470 235 M N 0.301 120.086 119.600 0.309 0.000 2.363 235 M HA 0.451 4.931 4.480 0.000 0.000 0.343 235 M C -0.916 175.495 176.300 0.185 0.000 1.165 235 M CA 0.231 55.650 55.300 0.198 0.000 1.046 235 M CB 1.644 34.313 32.600 0.114 0.000 1.648 235 M HN 0.127 nan 8.290 nan 0.000 0.452 236 S N 4.595 120.319 115.700 0.039 0.000 2.707 236 S HA 0.453 4.923 4.470 0.000 0.000 0.303 236 S C -1.243 173.212 174.600 -0.242 0.000 1.132 236 S CA -0.679 57.496 58.200 -0.042 0.000 1.046 236 S CB 1.400 64.582 63.200 -0.029 0.000 1.004 236 S HN 0.695 nan 8.310 nan 0.000 0.483 237 L N 5.461 126.345 121.223 -0.566 0.000 2.261 237 L HA 0.607 4.947 4.340 0.000 0.000 0.289 237 L C 0.310 176.921 176.870 -0.432 0.000 1.059 237 L CA 0.463 54.898 54.840 -0.675 0.000 0.816 237 L CB 0.193 41.420 42.059 -1.388 0.000 1.191 237 L HN 0.746 nan 8.230 nan 0.000 0.431 238 T N 1.246 115.631 114.554 -0.281 0.000 2.926 238 T HA 0.891 5.241 4.350 0.000 0.000 0.289 238 T C -0.222 174.374 174.700 -0.173 0.000 1.054 238 T CA -0.364 61.617 62.100 -0.198 0.000 1.015 238 T CB 1.880 70.663 68.868 -0.141 0.000 1.167 238 T HN 0.626 nan 8.240 nan 0.000 0.526 239 S N -0.454 115.160 115.700 -0.144 0.000 2.930 239 S HA 0.767 5.237 4.470 0.000 0.000 0.306 239 S C -1.602 172.936 174.600 -0.103 0.000 1.238 239 S CA -0.633 57.492 58.200 -0.126 0.000 1.000 239 S CB 0.899 64.012 63.200 -0.146 0.000 1.342 239 S HN 1.058 nan 8.310 nan 0.000 0.575 240 S N 0.184 115.827 115.700 -0.096 0.000 2.607 240 S HA 0.623 5.093 4.470 0.000 0.000 0.273 240 S C -1.508 173.043 174.600 -0.082 0.000 1.148 240 S CA -0.695 57.457 58.200 -0.080 0.000 0.833 240 S CB 1.193 64.354 63.200 -0.065 0.000 1.130 240 S HN 0.613 nan 8.310 nan 0.000 0.470 241 L N 2.305 123.485 121.223 -0.072 0.000 2.371 241 L HA 0.458 4.798 4.340 0.000 0.000 0.272 241 L C 0.862 177.696 176.870 -0.060 0.000 1.124 241 L CA -0.192 54.606 54.840 -0.071 0.000 0.816 241 L CB 0.513 42.534 42.059 -0.063 0.000 1.129 241 L HN 0.765 nan 8.230 nan 0.000 0.448 242 I N -0.341 120.192 120.570 -0.061 0.000 4.082 242 I HA 0.603 4.773 4.170 0.000 0.000 0.337 242 I C 0.287 176.378 176.117 -0.044 0.000 1.352 242 I CA -0.171 61.098 61.300 -0.051 0.000 1.097 242 I CB 0.576 38.544 38.000 -0.053 0.000 1.048 242 I HN 0.500 nan 8.210 nan 0.000 0.393 243 A N 0.503 123.295 122.820 -0.047 0.000 2.585 243 A HA 0.682 5.002 4.320 0.000 0.000 0.299 243 A C -1.518 176.042 177.584 -0.041 0.000 1.047 243 A CA -0.407 51.606 52.037 -0.039 0.000 0.723 243 A CB 1.494 20.472 19.000 -0.038 0.000 1.275 243 A HN -0.046 nan 8.150 nan 0.000 0.408 244 V N 2.899 122.795 119.914 -0.029 0.000 2.447 244 V HA 0.558 4.678 4.120 0.000 0.000 0.292 244 V C -0.124 175.964 176.094 -0.011 0.000 1.021 244 V CA -0.328 61.957 62.300 -0.025 0.000 0.850 244 V CB 1.475 33.285 31.823 -0.022 0.000 1.005 244 V HN 0.926 nan 8.190 nan 0.000 0.426 245 R N 2.670 123.168 120.500 -0.004 0.000 2.854 245 R HA 0.644 4.984 4.340 0.000 0.000 0.271 245 R C -0.814 175.514 176.300 0.048 0.000 0.996 245 R CA -1.017 55.094 56.100 0.018 0.000 0.961 245 R CB 2.017 32.329 30.300 0.020 0.000 1.182 245 R HN 0.499 nan 8.270 nan 0.000 0.479 246 E N 1.368 121.604 120.200 0.061 0.000 2.373 246 E HA 0.137 4.487 4.350 0.000 0.000 0.263 246 E C -0.772 175.925 176.600 0.162 0.000 1.073 246 E CA 0.020 56.471 56.400 0.085 0.000 0.894 246 E CB 1.038 30.770 29.700 0.052 0.000 1.008 246 E HN 0.414 nan 8.360 nan 0.000 0.420 247 H N 0.143 119.236 119.070 0.039 0.000 3.012 247 H HA 0.412 4.968 4.556 -0.000 0.000 0.367 247 H C -1.080 174.275 175.328 0.045 0.000 1.211 247 H CA -0.585 55.497 56.048 0.055 0.000 1.139 247 H CB 1.267 31.091 29.762 0.103 0.000 1.838 247 H HN 0.211 nan 8.280 nan 0.000 0.550 248 K N 1.727 121.887 120.400 -0.401 0.000 2.340 248 K HA 0.709 5.029 4.320 0.000 0.000 0.244 248 K C -0.783 175.658 176.600 -0.265 0.000 0.973 248 K CA -1.092 55.055 56.287 -0.233 0.000 0.828 248 K CB 2.304 34.709 32.500 -0.158 0.000 1.226 248 K HN 0.694 nan 8.250 nan 0.000 0.437 249 A N 0.418 123.161 122.820 -0.129 0.000 2.561 249 A HA 0.332 4.652 4.320 0.000 0.000 0.234 249 A C 1.210 178.705 177.584 -0.147 0.000 1.055 249 A CA 1.382 53.352 52.037 -0.113 0.000 0.756 249 A CB -0.896 18.064 19.000 -0.068 0.000 0.986 249 A HN 0.976 nan 8.150 nan 0.000 0.505 250 G N 1.256 109.962 108.800 -0.158 0.000 2.205 250 G HA2 -0.228 3.732 3.960 0.000 0.000 0.261 250 G HA3 -0.228 3.732 3.960 0.000 0.000 0.261 250 G C 0.069 174.876 174.900 -0.155 0.000 0.980 250 G CA 0.632 45.645 45.100 -0.146 0.000 0.632 250 G HN 0.917 nan 8.290 nan 0.000 0.533 251 E N 1.949 122.024 120.200 -0.208 0.000 2.283 251 E HA 0.425 4.775 4.350 0.000 0.000 0.278 251 E C -1.956 174.658 176.600 0.022 0.000 1.027 251 E CA -1.672 54.628 56.400 -0.167 0.000 0.843 251 E CB 1.918 31.365 29.700 -0.421 0.000 1.062 251 E HN 0.294 nan 8.360 nan 0.000 0.401 252 P HA 0.328 nan 4.420 nan 0.000 0.317 252 P C -0.778 176.688 177.300 0.275 0.000 1.307 252 P CA -0.500 62.681 63.100 0.134 0.000 0.749 252 P CB 1.122 32.864 31.700 0.070 0.000 1.377 253 V N -1.493 118.560 119.914 0.230 0.000 2.809 253 V HA 0.552 4.672 4.120 0.000 0.000 0.290 253 V C -0.125 176.034 176.094 0.108 0.000 1.305 253 V CA 0.617 63.020 62.300 0.172 0.000 0.939 253 V CB 0.898 32.851 31.823 0.216 0.000 1.081 253 V HN 1.196 nan 8.190 nan 0.000 0.439 254 G N 4.675 113.474 108.800 -0.003 0.000 2.498 254 G HA2 -0.059 3.901 3.960 0.000 0.000 0.651 254 G HA3 -0.059 3.901 3.960 0.000 0.000 0.651 254 G C -1.111 173.734 174.900 -0.092 0.000 1.284 254 G CA -0.585 44.476 45.100 -0.065 0.000 0.950 254 G HN 0.919 nan 8.290 nan 0.000 0.511 255 Y N 1.387 121.730 120.300 0.072 0.000 2.605 255 Y HA 0.365 4.915 4.550 -0.000 0.000 0.336 255 Y C 1.613 177.555 175.900 0.069 0.000 1.111 255 Y CA 1.625 59.765 58.100 0.068 0.000 1.422 255 Y CB 0.820 39.323 38.460 0.072 0.000 1.193 255 Y HN 2.104 nan 8.280 nan 0.000 0.526 256 G N 2.176 111.093 108.800 0.195 0.000 2.132 256 G HA2 -0.143 3.817 3.960 0.000 0.000 0.228 256 G HA3 -0.143 3.817 3.960 0.000 0.000 0.228 256 G C 0.638 175.601 174.900 0.105 0.000 1.000 256 G CA 0.005 45.186 45.100 0.135 0.000 0.693 256 G HN 1.423 nan 8.290 nan 0.000 0.515 257 G N -0.853 108.004 108.800 0.094 0.000 2.130 257 G HA2 0.038 3.998 3.960 0.000 0.000 0.234 257 G HA3 0.038 3.998 3.960 0.000 0.000 0.234 257 G C 0.835 175.793 174.900 0.097 0.000 0.562 257 G CA 1.147 46.300 45.100 0.089 0.000 1.039 257 G HN 1.216 nan 8.290 nan 0.000 0.378 258 T N 0.496 115.136 114.554 0.142 0.000 2.978 258 T HA 0.176 4.526 4.350 0.000 0.000 0.248 258 T C 0.544 175.367 174.700 0.205 0.000 1.018 258 T CA 0.375 62.564 62.100 0.148 0.000 1.026 258 T CB 0.193 69.155 68.868 0.157 0.000 1.032 258 T HN 0.552 nan 8.240 nan 0.000 0.485 259 W N 2.301 123.623 121.300 0.038 0.000 2.478 259 W HA 0.618 5.278 4.660 0.001 0.000 0.318 259 W C -1.694 174.856 176.519 0.051 0.000 1.062 259 W CA -0.787 56.580 57.345 0.036 0.000 1.210 259 W CB 1.024 30.498 29.460 0.023 0.000 1.325 259 W HN -0.268 nan 8.180 nan 0.000 0.496 260 V N 5.484 124.997 119.914 -0.669 0.000 2.540 260 V HA 0.316 4.436 4.120 0.000 0.000 0.302 260 V C 0.037 175.423 176.094 -1.180 0.000 1.035 260 V CA -0.975 60.920 62.300 -0.675 0.000 0.873 260 V CB 1.326 32.956 31.823 -0.322 0.000 0.992 260 V HN 0.558 nan 8.190 nan 0.000 0.428 261 S N 2.501 117.578 115.700 -1.039 0.000 2.548 261 S HA 0.215 4.685 4.470 0.000 0.000 0.277 261 S C 0.801 175.218 174.600 -0.305 0.000 1.315 261 S CA -0.401 57.362 58.200 -0.729 0.000 1.050 261 S CB 0.617 63.737 63.200 -0.133 0.000 0.918 261 S HN 0.836 nan 8.310 nan 0.000 0.497 262 E N 2.875 122.972 120.200 -0.171 0.000 2.444 262 E HA 0.160 4.510 4.350 0.000 0.000 0.191 262 E C 0.028 176.611 176.600 -0.028 0.000 1.041 262 E CA -0.158 56.189 56.400 -0.088 0.000 0.883 262 E CB 0.286 29.951 29.700 -0.059 0.000 1.024 262 E HN 0.547 nan 8.360 nan 0.000 0.470 263 R N -0.614 119.891 120.500 0.009 0.000 2.831 263 R HA 0.455 4.795 4.340 0.000 0.000 0.266 263 R C -1.335 174.990 176.300 0.042 0.000 1.051 263 R CA -1.034 55.084 56.100 0.030 0.000 0.943 263 R CB 0.317 30.652 30.300 0.058 0.000 1.228 263 R HN -0.264 nan 8.270 nan 0.000 0.467 264 D N 0.164 120.584 120.400 0.033 0.000 2.312 264 D HA 0.376 5.016 4.640 0.000 0.000 0.252 264 D C -0.427 175.924 176.300 0.085 0.000 1.150 264 D CA 0.395 54.420 54.000 0.042 0.000 0.870 264 D CB 1.619 42.430 40.800 0.019 0.000 1.153 264 D HN 0.526 nan 8.370 nan 0.000 0.457 265 T N 1.703 116.339 114.554 0.137 0.000 2.618 265 T HA 0.615 4.965 4.350 0.000 0.000 0.286 265 T C -1.117 173.660 174.700 0.130 0.000 1.027 265 T CA -0.719 61.465 62.100 0.139 0.000 1.063 265 T CB 0.954 69.933 68.868 0.185 0.000 1.440 265 T HN 0.259 nan 8.240 nan 0.000 0.505 266 R N 0.900 121.454 120.500 0.091 0.000 2.561 266 R HA 0.629 4.969 4.340 0.000 0.000 0.297 266 R C -1.085 175.224 176.300 0.016 0.000 0.969 266 R CA -0.688 55.447 56.100 0.058 0.000 0.879 266 R CB 1.720 32.038 30.300 0.029 0.000 1.178 266 R HN 0.460 nan 8.270 nan 0.000 0.445 267 L N 1.471 122.687 121.223 -0.012 0.000 2.325 267 L HA 0.619 4.959 4.340 0.000 0.000 0.278 267 L C 0.670 177.493 176.870 -0.079 0.000 1.023 267 L CA -0.835 53.953 54.840 -0.088 0.000 0.811 267 L CB 1.938 43.901 42.059 -0.159 0.000 1.249 267 L HN 0.709 nan 8.230 nan 0.000 0.431 268 G N 1.662 110.401 108.800 -0.102 0.000 2.400 268 G HA2 0.591 4.551 3.960 0.000 0.000 0.333 268 G HA3 0.591 4.551 3.960 0.000 0.000 0.333 268 G C -1.059 173.777 174.900 -0.108 0.000 1.143 268 G CA -0.357 44.689 45.100 -0.090 0.000 0.914 268 G HN 0.289 nan 8.290 nan 0.000 0.480 269 V N 2.003 121.861 119.914 -0.093 0.000 2.409 269 V HA 0.375 4.495 4.120 0.000 0.000 0.291 269 V C 0.008 176.041 176.094 -0.101 0.000 1.020 269 V CA -0.651 61.590 62.300 -0.099 0.000 0.848 269 V CB 1.444 33.218 31.823 -0.082 0.000 0.990 269 V HN 0.562 nan 8.190 nan 0.000 0.430 270 V N 3.480 123.320 119.914 -0.122 0.000 2.539 270 V HA 0.554 4.674 4.120 0.000 0.000 0.292 270 V C 0.838 176.856 176.094 -0.127 0.000 1.045 270 V CA -0.510 61.710 62.300 -0.132 0.000 0.945 270 V CB 1.684 33.402 31.823 -0.175 0.000 0.993 270 V HN 0.967 nan 8.190 nan 0.000 0.464 271 A N 5.597 128.348 122.820 -0.116 0.000 3.063 271 A HA 0.638 4.958 4.320 0.000 0.000 0.263 271 A C -0.139 177.370 177.584 -0.124 0.000 1.736 271 A CA 0.094 52.069 52.037 -0.105 0.000 1.408 271 A CB -0.840 18.108 19.000 -0.087 0.000 1.108 271 A HN 0.841 nan 8.150 nan 0.000 0.621 272 M N 0.808 120.321 119.600 -0.144 0.000 2.365 272 M HA 0.627 5.107 4.480 0.000 0.000 0.288 272 M C -0.423 175.790 176.300 -0.145 0.000 1.152 272 M CA 0.161 55.366 55.300 -0.159 0.000 0.948 272 M CB 1.566 34.020 32.600 -0.242 0.000 1.729 272 M HN 0.552 nan 8.290 nan 0.000 0.487 273 G N 2.112 110.861 108.800 -0.085 0.000 2.706 273 G HA2 0.388 4.348 3.960 0.000 0.000 0.307 273 G HA3 0.388 4.348 3.960 0.000 0.000 0.307 273 G C -0.776 174.149 174.900 0.041 0.000 1.307 273 G CA -0.086 44.972 45.100 -0.069 0.000 0.790 273 G HN 0.970 nan 8.290 nan 0.000 0.503 274 Y N -0.917 119.454 120.300 0.117 0.000 2.583 274 Y HA 0.306 4.856 4.550 0.000 0.000 0.293 274 Y C 2.002 177.937 175.900 0.059 0.000 1.157 274 Y CA 0.589 58.750 58.100 0.102 0.000 1.315 274 Y CB -0.064 38.443 38.460 0.079 0.000 1.021 274 Y HN 0.439 nan 8.280 nan 0.000 0.536 275 G N 0.204 108.929 108.800 -0.124 0.000 2.744 275 G HA2 -0.096 3.864 3.960 0.000 0.000 0.211 275 G HA3 -0.096 3.864 3.960 0.000 0.000 0.211 275 G C 1.039 175.943 174.900 0.006 0.000 1.143 275 G CA 0.686 45.761 45.100 -0.042 0.000 0.788 275 G HN 0.439 nan 8.290 nan 0.000 0.534 276 D N -0.630 119.782 120.400 0.020 0.000 2.423 276 D HA 0.167 4.807 4.640 0.000 0.000 0.212 276 D C 1.857 178.195 176.300 0.064 0.000 1.060 276 D CA 0.929 54.942 54.000 0.022 0.000 0.872 276 D CB 0.978 41.774 40.800 -0.007 0.000 1.012 276 D HN 0.371 nan 8.370 nan 0.000 0.503 277 G N 0.813 109.686 108.800 0.123 0.000 2.227 277 G HA2 -0.228 3.732 3.960 0.000 0.000 0.168 277 G HA3 -0.228 3.732 3.960 0.000 0.000 0.168 277 G C -0.127 174.883 174.900 0.183 0.000 1.006 277 G CA -0.517 44.666 45.100 0.138 0.000 0.684 277 G HN 0.275 nan 8.290 nan 0.000 0.489 278 Y N 4.018 124.389 120.300 0.117 0.000 2.465 278 Y HA 0.467 5.017 4.550 -0.000 0.000 0.331 278 Y C -1.595 174.417 175.900 0.187 0.000 1.102 278 Y CA -1.564 56.627 58.100 0.152 0.000 1.358 278 Y CB 0.888 39.395 38.460 0.079 0.000 1.213 278 Y HN 0.074 nan 8.280 nan 0.000 0.525 279 P HA -0.072 nan 4.420 nan 0.000 0.260 279 P C 0.033 177.391 177.300 0.097 0.000 1.185 279 P CA 0.349 63.398 63.100 -0.085 0.000 0.763 279 P CB 0.666 32.247 31.700 -0.199 0.000 0.776 280 R N 3.897 124.461 120.500 0.106 0.000 2.189 280 R HA -0.077 4.263 4.340 0.000 0.000 0.223 280 R C 1.841 178.188 176.300 0.078 0.000 1.092 280 R CA 1.296 57.474 56.100 0.130 0.000 0.989 280 R CB -0.412 29.795 30.300 -0.156 0.000 0.876 280 R HN 0.498 nan 8.270 nan 0.000 0.457 281 A N 0.731 123.566 122.820 0.026 0.000 2.167 281 A HA 0.218 4.538 4.320 0.000 0.000 0.214 281 A C 0.958 178.572 177.584 0.049 0.000 1.151 281 A CA 0.583 52.632 52.037 0.020 0.000 0.735 281 A CB -0.249 18.744 19.000 -0.012 0.000 0.802 281 A HN 0.405 nan 8.150 nan 0.000 0.467 282 A N 2.022 124.892 122.820 0.083 0.000 2.553 282 A HA 0.412 4.732 4.320 0.000 0.000 0.258 282 A C -1.893 175.759 177.584 0.112 0.000 1.069 282 A CA -0.589 51.521 52.037 0.121 0.000 0.767 282 A CB -0.384 18.784 19.000 0.280 0.000 0.997 282 A HN 0.396 nan 8.150 nan 0.000 0.512 283 P HA 0.215 nan 4.420 nan 0.000 0.276 283 P C -0.343 176.994 177.300 0.062 0.000 1.244 283 P CA -0.447 62.697 63.100 0.073 0.000 0.801 283 P CB 0.834 32.571 31.700 0.061 0.000 1.006 284 S N -0.179 115.555 115.700 0.058 0.000 2.549 284 S HA 0.423 4.893 4.470 0.000 0.000 0.286 284 S C 1.384 175.995 174.600 0.018 0.000 1.314 284 S CA 0.581 58.784 58.200 0.004 0.000 1.062 284 S CB 0.034 63.252 63.200 0.031 0.000 0.865 284 S HN 0.960 nan 8.310 nan 0.000 0.498 285 G N 2.117 110.904 108.800 -0.022 0.000 2.612 285 G HA2 -0.214 3.746 3.960 0.000 0.000 0.200 285 G HA3 -0.214 3.746 3.960 0.000 0.000 0.200 285 G C 0.224 175.133 174.900 0.015 0.000 1.053 285 G CA -0.258 44.847 45.100 0.008 0.000 0.707 285 G HN 0.854 nan 8.290 nan 0.000 0.497 286 T N 4.604 119.181 114.554 0.037 0.000 2.906 286 T HA 0.413 4.764 4.350 0.000 0.000 0.329 286 T C -2.360 172.372 174.700 0.054 0.000 1.091 286 T CA 0.407 62.550 62.100 0.071 0.000 1.127 286 T CB 1.073 70.021 68.868 0.134 0.000 1.035 286 T HN 0.268 nan 8.240 nan 0.000 0.547 287 P HA 0.404 nan 4.420 nan 0.000 0.286 287 P C -0.831 176.508 177.300 0.066 0.000 1.269 287 P CA -0.359 62.773 63.100 0.053 0.000 0.787 287 P CB 0.769 32.505 31.700 0.060 0.000 0.920 288 V N 3.341 123.265 119.914 0.017 0.000 3.046 288 V HA 0.459 4.579 4.120 0.000 0.000 0.316 288 V C 0.141 176.230 176.094 -0.007 0.000 1.104 288 V CA -0.993 61.304 62.300 -0.004 0.000 1.006 288 V CB 2.271 34.052 31.823 -0.070 0.000 1.058 288 V HN 0.301 nan 8.190 nan 0.000 0.440 289 L N 2.300 123.515 121.223 -0.014 0.000 2.295 289 L HA 0.468 4.808 4.340 0.000 0.000 0.281 289 L C -0.879 175.969 176.870 -0.037 0.000 1.018 289 L CA -0.508 54.323 54.840 -0.016 0.000 0.841 289 L CB 1.696 43.754 42.059 -0.002 0.000 1.218 289 L HN 0.451 nan 8.230 nan 0.000 0.424 290 V N 3.937 123.827 119.914 -0.041 0.000 2.334 290 V HA 0.265 4.385 4.120 0.000 0.000 0.267 290 V C 0.505 176.579 176.094 -0.034 0.000 1.040 290 V CA -0.389 61.884 62.300 -0.046 0.000 0.866 290 V CB 0.548 32.339 31.823 -0.053 0.000 1.019 290 V HN 0.891 nan 8.190 nan 0.000 0.468 291 N N 4.000 122.681 118.700 -0.033 0.000 2.862 291 N HA -0.161 4.579 4.740 0.000 0.000 0.246 291 N C 1.097 176.595 175.510 -0.019 0.000 1.111 291 N CA 1.307 54.342 53.050 -0.025 0.000 0.688 291 N CB -1.152 37.321 38.487 -0.024 0.000 1.018 291 N HN 1.426 nan 8.380 nan 0.000 0.556 292 G N -0.077 108.712 108.800 -0.017 0.000 2.233 292 G HA2 -0.351 3.610 3.960 0.000 0.000 0.270 292 G HA3 -0.351 3.610 3.960 0.000 0.000 0.270 292 G C -0.002 174.894 174.900 -0.007 0.000 1.011 292 G CA 0.936 46.030 45.100 -0.010 0.000 0.762 292 G HN 0.654 nan 8.290 nan 0.000 0.511 293 R N 0.440 120.934 120.500 -0.010 0.000 2.561 293 R HA 0.433 4.773 4.340 0.000 0.000 0.297 293 R C -0.472 175.822 176.300 -0.010 0.000 0.969 293 R CA -0.673 55.422 56.100 -0.008 0.000 0.879 293 R CB 1.137 31.431 30.300 -0.010 0.000 1.178 293 R HN 0.363 nan 8.270 nan 0.000 0.445 294 E N 3.731 123.929 120.200 -0.003 0.000 2.324 294 E HA 0.214 4.564 4.350 0.000 0.000 0.271 294 E C -0.613 175.980 176.600 -0.012 0.000 1.028 294 E CA -0.390 56.008 56.400 -0.003 0.000 0.890 294 E CB 0.798 30.503 29.700 0.008 0.000 1.004 294 E HN 0.418 nan 8.360 nan 0.000 0.431 295 V N 2.148 122.047 119.914 -0.025 0.000 2.962 295 V HA 0.712 4.832 4.120 0.000 0.000 0.313 295 V C -2.662 173.399 176.094 -0.056 0.000 1.099 295 V CA -2.380 59.895 62.300 -0.042 0.000 0.971 295 V CB 1.680 33.468 31.823 -0.059 0.000 1.028 295 V HN 0.622 nan 8.190 nan 0.000 0.430 296 P HA 0.492 nan 4.420 nan 0.000 0.286 296 P C -0.399 176.799 177.300 -0.169 0.000 1.261 296 P CA -0.524 62.519 63.100 -0.095 0.000 0.821 296 P CB 1.592 33.240 31.700 -0.087 0.000 1.013 297 I N 2.214 122.698 120.570 -0.143 0.000 2.634 297 I HA 0.124 4.294 4.170 0.000 0.000 0.284 297 I C 0.649 176.579 176.117 -0.312 0.000 1.124 297 I CA -0.251 60.941 61.300 -0.181 0.000 1.417 297 I CB 1.099 39.056 38.000 -0.072 0.000 1.396 297 I HN 0.186 nan 8.210 nan 0.000 0.571 298 V N 2.632 122.283 119.914 -0.439 0.000 2.447 298 V HA 0.973 5.093 4.120 0.000 0.000 0.292 298 V C -0.172 175.709 176.094 -0.355 0.000 1.021 298 V CA -0.056 61.791 62.300 -0.756 0.000 0.850 298 V CB 0.770 31.622 31.823 -1.618 0.000 1.005 298 V HN 1.179 nan 8.190 nan 0.000 0.426 299 G N 3.091 111.834 108.800 -0.094 0.000 2.541 299 G HA2 0.133 4.093 3.960 0.000 0.000 0.686 299 G HA3 0.133 4.093 3.960 0.000 0.000 0.686 299 G C -0.790 174.154 174.900 0.074 0.000 1.286 299 G CA -0.666 44.472 45.100 0.063 0.000 0.894 299 G HN 1.161 nan 8.290 nan 0.000 0.575 300 R N -1.038 119.537 120.500 0.124 0.000 2.641 300 R HA 0.596 4.936 4.340 0.000 0.000 0.269 300 R C 0.624 177.022 176.300 0.163 0.000 1.074 300 R CA -0.518 55.680 56.100 0.163 0.000 1.133 300 R CB 0.795 31.234 30.300 0.233 0.000 1.029 300 R HN 0.736 nan 8.270 nan 0.000 0.488 301 V N 2.621 122.655 119.914 0.199 0.000 2.686 301 V HA 0.685 4.805 4.120 0.000 0.000 0.295 301 V C 0.291 176.569 176.094 0.306 0.000 1.057 301 V CA -0.007 62.424 62.300 0.218 0.000 1.012 301 V CB 1.407 33.406 31.823 0.293 0.000 1.006 301 V HN 0.917 nan 8.190 nan 0.000 0.477 302 A N 3.325 126.258 122.820 0.188 0.000 2.532 302 A HA 0.607 4.927 4.320 0.000 0.000 0.290 302 A C 0.661 178.007 177.584 -0.397 0.000 1.143 302 A CA -0.572 51.518 52.037 0.088 0.000 0.728 302 A CB 1.348 20.483 19.000 0.224 0.000 1.317 302 A HN 0.825 nan 8.150 nan 0.000 0.414 303 M N -0.277 118.900 119.600 -0.704 0.000 2.192 303 M HA -0.238 4.242 4.480 0.000 0.000 0.259 303 M C 0.145 176.166 176.300 -0.465 0.000 1.071 303 M CA 2.868 57.593 55.300 -0.959 0.000 1.082 303 M CB -0.190 32.105 32.600 -0.508 0.000 1.373 303 M HN 0.809 nan 8.290 nan 0.000 0.408 304 D N -1.738 118.508 120.400 -0.255 0.000 2.480 304 D HA 0.203 4.843 4.640 0.000 0.000 0.276 304 D C -0.413 175.819 176.300 -0.114 0.000 1.294 304 D CA -0.014 53.895 54.000 -0.152 0.000 0.829 304 D CB 0.033 40.766 40.800 -0.110 0.000 1.242 304 D HN 0.360 nan 8.370 nan 0.000 0.513 305 M N -0.003 119.536 119.600 -0.103 0.000 2.413 305 M HA 0.536 5.016 4.480 0.000 0.000 0.287 305 M C -1.661 174.588 176.300 -0.084 0.000 1.186 305 M CA -0.806 54.439 55.300 -0.093 0.000 0.927 305 M CB 2.814 35.366 32.600 -0.080 0.000 1.715 305 M HN -0.283 nan 8.290 nan 0.000 0.478 306 I N 1.692 122.190 120.570 -0.119 0.000 2.466 306 I HA 0.502 4.672 4.170 0.000 0.000 0.289 306 I C -0.889 175.142 176.117 -0.144 0.000 1.026 306 I CA -0.687 60.533 61.300 -0.133 0.000 1.078 306 I CB 2.241 40.109 38.000 -0.221 0.000 1.249 306 I HN 0.801 nan 8.210 nan 0.000 0.429 307 C N 6.001 125.214 119.300 -0.145 0.000 2.365 307 C HA 0.722 5.182 4.460 0.000 0.000 0.351 307 C C 0.249 175.102 174.990 -0.227 0.000 1.240 307 C CA -0.554 58.357 59.018 -0.179 0.000 2.062 307 C CB 0.972 28.599 27.740 -0.189 0.000 2.387 307 C HN 0.568 nan 8.230 nan 0.000 0.537 308 V N -0.062 119.717 119.914 -0.225 0.000 2.962 308 V HA 0.616 4.736 4.120 0.000 0.000 0.313 308 V C -0.964 174.983 176.094 -0.245 0.000 1.099 308 V CA -0.476 61.682 62.300 -0.237 0.000 0.971 308 V CB 1.955 33.678 31.823 -0.166 0.000 1.028 308 V HN 0.724 nan 8.190 nan 0.000 0.430 309 D N 2.072 122.315 120.400 -0.262 0.000 2.347 309 D HA 0.462 5.102 4.640 0.000 0.000 0.235 309 D C 0.661 176.907 176.300 -0.090 0.000 1.149 309 D CA -0.058 53.829 54.000 -0.189 0.000 0.850 309 D CB 1.405 42.087 40.800 -0.197 0.000 1.061 309 D HN 0.637 nan 8.370 nan 0.000 0.487 310 L N 2.585 123.774 121.223 -0.056 0.000 2.253 310 L HA 0.364 4.704 4.340 0.000 0.000 0.205 310 L C 1.356 178.224 176.870 -0.003 0.000 1.078 310 L CA 0.358 55.179 54.840 -0.032 0.000 0.805 310 L CB -0.234 41.806 42.059 -0.032 0.000 0.963 310 L HN 0.605 nan 8.230 nan 0.000 0.459 311 G N -0.770 108.040 108.800 0.018 0.000 2.428 311 G HA2 -0.080 3.880 3.960 0.000 0.000 0.681 311 G HA3 -0.080 3.880 3.960 0.000 0.000 0.681 311 G C -2.600 172.323 174.900 0.038 0.000 1.340 311 G CA -0.508 44.613 45.100 0.034 0.000 0.915 311 G HN -0.226 nan 8.290 nan 0.000 0.645 312 P HA -0.042 nan 4.420 nan 0.000 0.220 312 P C 0.965 178.284 177.300 0.031 0.000 1.148 312 P CA 1.488 64.615 63.100 0.045 0.000 0.803 312 P CB 0.366 32.090 31.700 0.040 0.000 0.782 313 Q N -1.774 118.040 119.800 0.023 0.000 2.057 313 Q HA 0.401 4.741 4.340 0.000 0.000 0.216 313 Q C -0.225 175.782 176.000 0.010 0.000 0.788 313 Q CA -0.283 55.529 55.803 0.016 0.000 1.053 313 Q CB 0.432 29.178 28.738 0.014 0.000 1.210 313 Q HN 0.010 nan 8.270 nan 0.000 0.455 314 A N 0.499 123.325 122.820 0.009 0.000 2.388 314 A HA 0.337 4.657 4.320 0.000 0.000 0.257 314 A C -0.046 177.537 177.584 -0.001 0.000 1.095 314 A CA -0.109 51.930 52.037 0.003 0.000 0.791 314 A CB 0.410 19.410 19.000 -0.001 0.000 1.029 314 A HN 0.353 nan 8.150 nan 0.000 0.489 315 Q N 1.238 121.036 119.800 -0.004 0.000 2.341 315 Q HA 0.156 4.496 4.340 0.000 0.000 0.325 315 Q C -1.129 174.864 176.000 -0.011 0.000 0.920 315 Q CA -0.157 55.643 55.803 -0.006 0.000 1.065 315 Q CB 0.162 28.897 28.738 -0.005 0.000 1.218 315 Q HN 0.813 nan 8.270 nan 0.000 0.434 316 D N 0.933 121.325 120.400 -0.014 0.000 2.312 316 D HA 0.299 4.939 4.640 0.000 0.000 0.248 316 D C -0.105 176.183 176.300 -0.021 0.000 1.086 316 D CA -0.199 53.788 54.000 -0.020 0.000 0.948 316 D CB 0.915 41.699 40.800 -0.027 0.000 1.162 316 D HN -0.249 nan 8.370 nan 0.000 0.446 317 K N 0.559 120.944 120.400 -0.024 0.000 2.501 317 K HA 0.571 4.891 4.320 0.000 0.000 0.252 317 K C -0.918 175.665 176.600 -0.028 0.000 0.934 317 K CA -0.847 55.427 56.287 -0.022 0.000 0.797 317 K CB 2.124 34.613 32.500 -0.019 0.000 1.270 317 K HN 0.566 nan 8.250 nan 0.000 0.431 318 A N 0.650 123.452 122.820 -0.029 0.000 2.632 318 A HA 0.271 4.592 4.320 0.000 0.000 0.231 318 A C 1.325 178.890 177.584 -0.031 0.000 1.027 318 A CA 1.996 54.013 52.037 -0.032 0.000 0.759 318 A CB -0.585 18.398 19.000 -0.029 0.000 0.939 318 A HN 1.133 nan 8.150 nan 0.000 0.505 319 G N 1.442 110.221 108.800 -0.036 0.000 2.284 319 G HA2 -0.196 3.764 3.960 0.000 0.000 0.230 319 G HA3 -0.196 3.764 3.960 0.000 0.000 0.230 319 G C 0.025 174.902 174.900 -0.037 0.000 1.021 319 G CA 0.396 45.475 45.100 -0.034 0.000 0.619 319 G HN 0.916 nan 8.290 nan 0.000 0.510 320 D N 3.324 123.702 120.400 -0.038 0.000 2.372 320 D HA 0.433 5.073 4.640 0.000 0.000 0.243 320 D C -1.780 174.492 176.300 -0.047 0.000 1.121 320 D CA -0.863 53.114 54.000 -0.038 0.000 0.898 320 D CB 1.042 41.821 40.800 -0.036 0.000 1.202 320 D HN 0.265 nan 8.370 nan 0.000 0.428 321 P HA 0.022 nan 4.420 nan 0.000 0.268 321 P C -0.658 176.607 177.300 -0.059 0.000 1.204 321 P CA -0.131 62.938 63.100 -0.051 0.000 0.768 321 P CB 0.749 32.424 31.700 -0.042 0.000 0.842 322 V N 5.180 125.049 119.914 -0.075 0.000 2.656 322 V HA 0.437 4.557 4.120 0.000 0.000 0.307 322 V C 0.395 176.431 176.094 -0.097 0.000 1.051 322 V CA -0.670 61.578 62.300 -0.087 0.000 0.893 322 V CB 2.121 33.878 31.823 -0.110 0.000 0.999 322 V HN 0.408 nan 8.190 nan 0.000 0.426 323 I N 4.759 125.280 120.570 -0.082 0.000 2.410 323 I HA 0.269 4.439 4.170 0.000 0.000 0.286 323 I C 0.443 176.519 176.117 -0.069 0.000 1.009 323 I CA -0.483 60.768 61.300 -0.081 0.000 1.111 323 I CB 1.899 39.879 38.000 -0.034 0.000 1.262 323 I HN 0.460 nan 8.210 nan 0.000 0.443 324 L N 5.400 126.542 121.223 -0.136 0.000 2.068 324 L HA 0.060 4.401 4.340 0.000 0.000 0.204 324 L C 0.310 177.297 176.870 0.196 0.000 1.076 324 L CA 1.618 56.425 54.840 -0.055 0.000 0.753 324 L CB -0.757 41.172 42.059 -0.217 0.000 0.910 324 L HN 0.723 nan 8.230 nan 0.000 0.439 325 W N -2.876 118.463 121.300 0.064 0.000 2.961 325 W HA 0.617 5.277 4.660 0.000 0.000 0.368 325 W C 0.094 176.628 176.519 0.025 0.000 1.213 325 W CA -0.207 57.167 57.345 0.047 0.000 1.173 325 W CB 0.438 29.931 29.460 0.054 0.000 1.487 325 W HN 0.132 nan 8.180 nan 0.000 0.585 326 G N -0.651 108.353 108.800 0.339 0.000 2.178 326 G HA2 -0.201 3.759 3.960 0.000 0.000 0.147 326 G HA3 -0.201 3.759 3.960 0.000 0.000 0.147 326 G C 0.375 175.351 174.900 0.128 0.000 1.245 326 G CA 0.069 45.274 45.100 0.175 0.000 1.275 326 G HN 0.765 nan 8.290 nan 0.000 0.491 327 E N 0.349 120.594 120.200 0.075 0.000 2.086 327 E HA 0.067 4.417 4.350 0.000 0.000 0.190 327 E C 2.224 178.854 176.600 0.050 0.000 0.975 327 E CA 0.921 57.353 56.400 0.053 0.000 0.813 327 E CB -0.236 29.482 29.700 0.030 0.000 0.768 327 E HN 0.563 nan 8.360 nan 0.000 0.457 328 G N 0.525 109.354 108.800 0.048 0.000 3.314 328 G HA2 0.236 4.196 3.960 0.000 0.000 0.238 328 G HA3 0.236 4.196 3.960 0.000 0.000 0.238 328 G C -0.036 174.896 174.900 0.054 0.000 1.184 328 G CA -0.125 45.000 45.100 0.041 0.000 0.806 328 G HN 0.099 nan 8.290 nan 0.000 0.536 329 L N 0.059 121.329 121.223 0.079 0.000 2.691 329 L HA 0.332 4.672 4.340 0.000 0.000 0.239 329 L C -2.671 174.283 176.870 0.140 0.000 1.062 329 L CA -1.271 53.633 54.840 0.106 0.000 1.002 329 L CB 1.639 43.776 42.059 0.130 0.000 1.232 329 L HN -0.190 nan 8.230 nan 0.000 0.542 330 P HA 0.061 nan 4.420 nan 0.000 0.266 330 P C 1.061 178.371 177.300 0.016 0.000 1.195 330 P CA 0.177 63.317 63.100 0.067 0.000 0.768 330 P CB 1.073 32.793 31.700 0.035 0.000 0.838 331 V N 2.956 122.808 119.914 -0.105 0.000 2.720 331 V HA -0.248 3.872 4.120 0.000 0.000 0.256 331 V C 1.548 177.481 176.094 -0.269 0.000 1.082 331 V CA 2.056 64.099 62.300 -0.427 0.000 1.101 331 V CB -0.901 30.399 31.823 -0.872 0.000 0.693 331 V HN 0.509 nan 8.190 nan 0.000 0.479 332 E N -0.406 119.716 120.200 -0.130 0.000 2.204 332 E HA -0.138 4.212 4.350 0.000 0.000 0.194 332 E C 2.362 178.935 176.600 -0.045 0.000 0.989 332 E CA 0.614 56.969 56.400 -0.074 0.000 0.824 332 E CB -0.235 29.453 29.700 -0.021 0.000 0.756 332 E HN 0.290 nan 8.360 nan 0.000 0.477 333 R N 0.567 121.052 120.500 -0.026 0.000 2.075 333 R HA 0.006 4.347 4.340 0.000 0.000 0.226 333 R C 1.756 178.058 176.300 0.003 0.000 1.114 333 R CA 0.779 56.881 56.100 0.003 0.000 0.972 333 R CB -0.233 30.084 30.300 0.028 0.000 0.869 333 R HN 0.199 nan 8.270 nan 0.000 0.437 334 I N 0.650 121.215 120.570 -0.009 0.000 2.493 334 I HA -0.112 4.058 4.170 0.000 0.000 0.254 334 I C 2.195 178.276 176.117 -0.059 0.000 1.160 334 I CA 1.072 62.374 61.300 0.003 0.000 1.445 334 I CB -1.405 36.616 38.000 0.034 0.000 1.086 334 I HN 0.032 nan 8.210 nan 0.000 0.433 335 A N 0.286 123.045 122.820 -0.102 0.000 1.968 335 A HA -0.173 4.147 4.320 0.000 0.000 0.217 335 A C 2.371 179.932 177.584 -0.039 0.000 1.169 335 A CA 1.214 53.196 52.037 -0.092 0.000 0.638 335 A CB -0.444 18.497 19.000 -0.098 0.000 0.812 335 A HN 0.464 nan 8.150 nan 0.000 0.446 336 E N -0.743 119.444 120.200 -0.022 0.000 2.107 336 E HA -0.131 4.219 4.350 0.000 0.000 0.191 336 E C 1.778 178.381 176.600 0.005 0.000 0.982 336 E CA 1.006 57.404 56.400 -0.003 0.000 0.809 336 E CB -0.111 29.591 29.700 0.004 0.000 0.756 336 E HN 0.447 nan 8.360 nan 0.000 0.459 337 M N 0.432 120.038 119.600 0.010 0.000 2.319 337 M HA -0.061 4.420 4.480 0.000 0.000 0.265 337 M C 2.349 178.663 176.300 0.023 0.000 1.068 337 M CA 1.599 56.913 55.300 0.024 0.000 1.118 337 M CB -0.662 31.963 32.600 0.041 0.000 1.395 337 M HN 0.225 nan 8.290 nan 0.000 0.435 338 T N -3.917 110.641 114.554 0.006 0.000 2.990 338 T HA 0.194 4.544 4.350 0.000 0.000 0.250 338 T C 0.974 175.667 174.700 -0.012 0.000 1.041 338 T CA 0.128 62.227 62.100 -0.001 0.000 1.010 338 T CB 0.440 69.296 68.868 -0.021 0.000 1.003 338 T HN 0.316 nan 8.240 nan 0.000 0.499 339 K N 0.272 120.662 120.400 -0.017 0.000 3.399 339 K HA -0.109 4.211 4.320 0.000 0.000 0.298 339 K C -0.128 176.457 176.600 -0.025 0.000 1.326 339 K CA 0.404 56.682 56.287 -0.015 0.000 0.874 339 K CB -2.175 30.321 32.500 -0.007 0.000 1.403 339 K HN 0.527 nan 8.250 nan 0.000 0.492 340 V N -1.519 118.370 119.914 -0.042 0.000 3.134 340 V HA 0.533 4.653 4.120 0.000 0.000 0.313 340 V C 0.773 176.845 176.094 -0.037 0.000 1.069 340 V CA -0.751 61.519 62.300 -0.050 0.000 1.048 340 V CB 1.767 33.540 31.823 -0.084 0.000 1.119 340 V HN 0.131 nan 8.190 nan 0.000 0.461 341 S N 0.171 115.862 115.700 -0.016 0.000 2.554 341 S HA 0.560 5.030 4.470 0.000 0.000 0.278 341 S C 1.259 175.870 174.600 0.017 0.000 1.242 341 S CA -0.023 58.200 58.200 0.039 0.000 1.051 341 S CB 1.264 64.513 63.200 0.081 0.000 0.986 341 S HN 1.211 nan 8.310 nan 0.000 0.502 342 A N 4.374 127.203 122.820 0.015 0.000 1.978 342 A HA -0.072 4.248 4.320 0.000 0.000 0.220 342 A C 1.523 179.078 177.584 -0.049 0.000 1.170 342 A CA 1.571 53.549 52.037 -0.099 0.000 0.636 342 A CB -0.968 17.965 19.000 -0.112 0.000 0.810 342 A HN 0.939 nan 8.150 nan 0.000 0.448 343 Y N -0.452 119.829 120.300 -0.032 0.000 2.181 343 Y HA -0.195 4.355 4.550 0.000 0.000 0.288 343 Y C 2.516 178.381 175.900 -0.059 0.000 1.146 343 Y CA 1.914 60.013 58.100 -0.002 0.000 1.164 343 Y CB -0.215 38.247 38.460 0.004 0.000 0.982 343 Y HN 0.532 nan 8.280 nan 0.000 0.515 344 E N 0.055 120.315 120.200 0.099 0.000 2.076 344 E HA -0.135 4.215 4.350 0.000 0.000 0.190 344 E C 2.093 178.681 176.600 -0.021 0.000 0.979 344 E CA 0.604 57.013 56.400 0.015 0.000 0.807 344 E CB -0.210 29.487 29.700 -0.005 0.000 0.761 344 E HN 0.410 nan 8.360 nan 0.000 0.454 345 L N 1.361 122.533 121.223 -0.084 0.000 1.990 345 L HA -0.224 4.116 4.340 0.000 0.000 0.213 345 L C 2.759 179.618 176.870 -0.018 0.000 1.072 345 L CA 1.721 56.468 54.840 -0.156 0.000 0.755 345 L CB -0.652 41.116 42.059 -0.485 0.000 0.889 345 L HN 0.403 nan 8.230 nan 0.000 0.432 346 I N -4.203 116.326 120.570 -0.067 0.000 2.676 346 I HA -0.125 4.045 4.170 0.000 0.000 0.259 346 I C 2.003 178.138 176.117 0.029 0.000 1.194 346 I CA 1.255 62.590 61.300 0.058 0.000 1.473 346 I CB -0.474 37.523 38.000 -0.005 0.000 1.096 346 I HN 0.090 nan 8.210 nan 0.000 0.443 347 T N 0.152 114.709 114.554 0.006 0.000 2.983 347 T HA 0.097 4.447 4.350 0.000 0.000 0.250 347 T C 1.397 176.094 174.700 -0.004 0.000 1.037 347 T CA 0.209 62.294 62.100 -0.024 0.000 1.142 347 T CB -0.100 68.710 68.868 -0.097 0.000 0.876 347 T HN 0.220 nan 8.240 nan 0.000 0.455 348 R N 2.013 122.520 120.500 0.012 0.000 4.556 348 R HA 0.286 4.626 4.340 0.000 0.000 0.197 348 R C -0.936 175.393 176.300 0.047 0.000 1.791 348 R CA -0.027 56.084 56.100 0.019 0.000 1.526 348 R CB -0.900 29.406 30.300 0.011 0.000 1.410 348 R HN 0.370 nan 8.270 nan 0.000 0.826 349 L N 0.387 121.637 121.223 0.045 0.000 2.334 349 L HA 0.408 4.749 4.340 0.000 0.000 0.272 349 L C 1.059 177.949 176.870 0.033 0.000 1.020 349 L CA -0.771 54.099 54.840 0.050 0.000 0.812 349 L CB 1.881 43.963 42.059 0.038 0.000 1.264 349 L HN 0.258 nan 8.230 nan 0.000 0.439 350 T N -2.481 112.093 114.554 0.034 0.000 2.888 350 T HA 0.195 4.545 4.350 0.000 0.000 0.283 350 T C 0.846 175.555 174.700 0.015 0.000 1.013 350 T CA -0.037 62.079 62.100 0.027 0.000 0.938 350 T CB 1.200 70.088 68.868 0.033 0.000 1.298 350 T HN 0.619 nan 8.240 nan 0.000 0.580 351 S N -1.316 114.392 115.700 0.013 0.000 2.614 351 S HA 0.259 4.729 4.470 0.000 0.000 0.230 351 S C 1.403 176.005 174.600 0.003 0.000 0.952 351 S CA -0.651 57.556 58.200 0.011 0.000 0.949 351 S CB -0.264 62.944 63.200 0.014 0.000 0.786 351 S HN 0.715 nan 8.310 nan 0.000 0.478 352 R N 1.066 121.564 120.500 -0.004 0.000 2.257 352 R HA 0.231 4.571 4.340 0.000 0.000 0.195 352 R C -0.308 175.977 176.300 -0.025 0.000 0.921 352 R CA 0.222 56.314 56.100 -0.013 0.000 1.069 352 R CB 0.157 30.448 30.300 -0.015 0.000 1.115 352 R HN 0.333 nan 8.270 nan 0.000 0.571 353 V N 3.393 123.289 119.914 -0.031 0.000 2.795 353 V HA -0.159 3.961 4.120 0.000 0.000 0.298 353 V C 0.667 176.739 176.094 -0.038 0.000 1.107 353 V CA 0.667 62.939 62.300 -0.046 0.000 1.270 353 V CB -0.508 31.285 31.823 -0.050 0.000 0.831 353 V HN 0.291 nan 8.190 nan 0.000 0.473 354 A N 8.434 131.226 122.820 -0.046 0.000 2.401 354 A HA 0.641 4.962 4.320 0.000 0.000 0.259 354 A C 0.109 177.655 177.584 -0.063 0.000 1.103 354 A CA -0.437 51.576 52.037 -0.040 0.000 0.789 354 A CB 0.227 19.206 19.000 -0.036 0.000 1.035 354 A HN 0.752 nan 8.150 nan 0.000 0.491 355 M N 2.666 122.239 119.600 -0.045 0.000 2.149 355 M HA 0.357 4.837 4.480 0.000 0.000 0.342 355 M C -0.257 175.957 176.300 -0.143 0.000 1.068 355 M CA 0.169 55.403 55.300 -0.110 0.000 0.991 355 M CB 0.984 33.583 32.600 -0.001 0.000 1.596 355 M HN 0.623 nan 8.290 nan 0.000 0.439 356 K N 2.524 122.751 120.400 -0.289 0.000 2.259 356 K HA 0.638 4.958 4.320 0.000 0.000 0.249 356 K C -1.670 174.647 176.600 -0.472 0.000 0.942 356 K CA -0.588 55.569 56.287 -0.217 0.000 0.816 356 K CB 2.367 34.799 32.500 -0.113 0.000 1.155 356 K HN 0.461 nan 8.250 nan 0.000 0.428 357 Y N 0.648 120.965 120.300 0.029 0.000 2.361 357 Y HA 0.308 4.858 4.550 0.000 0.000 0.337 357 Y C -0.233 175.688 175.900 0.034 0.000 0.965 357 Y CA -1.023 57.101 58.100 0.040 0.000 1.091 357 Y CB 1.876 40.361 38.460 0.042 0.000 1.182 357 Y HN 0.233 nan 8.280 nan 0.000 0.450 358 V N -0.150 119.848 119.914 0.140 0.000 2.769 358 V HA 0.766 4.886 4.120 0.000 0.000 0.312 358 V C -0.665 175.489 176.094 0.101 0.000 1.061 358 V CA -0.941 61.416 62.300 0.096 0.000 0.931 358 V CB 1.791 33.643 31.823 0.049 0.000 1.010 358 V HN 0.854 nan 8.190 nan 0.000 0.433 359 D N 0.000 120.446 120.400 0.076 0.000 6.856 359 D HA 0.000 4.640 4.640 0.000 0.000 0.175 359 D CA 0.000 54.039 54.000 0.065 0.000 0.868 359 D CB 0.000 40.836 40.800 0.061 0.000 0.688 359 D HN 0.000 nan 8.370 nan 0.000 0.683