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 1gt7_1_G DATA FIRST_RESID 1 DATA SEQUENCE MQNITQSWFV QGMIKATTDA WLKGWDERNG GNLTLRLDDA DIAPYHDNFH DATA SEQUENCE QQPRYIPLSQ PMPLLANTPF IVTGSGKFFR NVQLDPAANL GIVKVDSDGA DATA SEQUENCE GYHILWGLTN EAVPTSELPA HFLSHCERIK ATNGKDRVIM HCHATNLIAL DATA SEQUENCE TYVLENDTAV FTRQLWEGST ECLVVFPDGV GILPWMVPGT DEIGQATAQE DATA SEQUENCE MQKHSLVLWP FHGVFGSGPT LDETFGLIDT AEKSAQVLVK VYSMGGMKQT DATA SEQUENCE ISREELIALG KRFGVTPLAS ALAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.563 32.600 -0.062 0.000 1.302 2 Q N 2.896 122.704 119.800 0.013 0.000 2.361 2 Q HA 0.109 4.449 4.340 0.000 0.000 0.276 2 Q C -0.651 175.420 176.000 0.117 0.000 1.022 2 Q CA 0.132 55.969 55.803 0.057 0.000 0.898 2 Q CB 0.559 29.342 28.738 0.075 0.000 1.246 2 Q HN 0.753 nan 8.270 nan 0.000 0.410 3 N N 3.857 122.593 118.700 0.060 0.000 2.518 3 N HA -0.059 4.681 4.740 0.000 0.000 0.266 3 N C 0.984 176.434 175.510 -0.101 0.000 1.196 3 N CA 0.154 53.217 53.050 0.021 0.000 0.947 3 N CB 0.603 39.091 38.487 0.002 0.000 1.098 3 N HN 0.844 nan 8.380 nan 0.000 0.450 4 I N 2.724 123.135 120.570 -0.267 0.000 2.502 4 I HA -0.318 3.852 4.170 0.000 0.000 0.258 4 I C 2.008 177.627 176.117 -0.831 0.000 1.172 4 I CA 1.503 62.280 61.300 -0.872 0.000 1.430 4 I CB -0.108 37.325 38.000 -0.944 0.000 1.086 4 I HN 0.738 nan 8.210 nan 0.000 0.440 5 T N -1.862 112.420 114.554 -0.454 0.000 2.929 5 T HA -0.176 4.174 4.350 0.000 0.000 0.271 5 T C 1.564 176.069 174.700 -0.326 0.000 1.085 5 T CA 0.880 62.791 62.100 -0.315 0.000 1.125 5 T CB -0.207 68.617 68.868 -0.073 0.000 0.874 5 T HN 0.371 nan 8.240 nan 0.000 0.494 6 Q N 1.791 121.406 119.800 -0.308 0.000 2.360 6 Q HA 0.252 4.592 4.340 0.000 0.000 0.202 6 Q C 1.232 177.061 176.000 -0.285 0.000 0.915 6 Q CA 0.131 55.805 55.803 -0.215 0.000 0.943 6 Q CB 0.256 28.936 28.738 -0.097 0.000 1.064 6 Q HN 0.821 nan 8.270 nan 0.000 0.511 7 S N 0.168 115.515 115.700 -0.588 0.000 2.596 7 S HA 0.050 4.520 4.470 0.000 0.000 0.260 7 S C 1.180 175.425 174.600 -0.592 0.000 1.336 7 S CA -0.614 57.140 58.200 -0.743 0.000 0.993 7 S CB 0.358 62.499 63.200 -1.765 0.000 0.923 7 S HN 0.571 nan 8.310 nan 0.000 0.567 8 W N 1.446 122.496 121.300 -0.417 0.000 2.388 8 W HA -0.104 4.556 4.660 0.000 0.000 0.294 8 W C 1.443 177.848 176.519 -0.191 0.000 1.212 8 W CA 0.897 58.130 57.345 -0.186 0.000 1.271 8 W CB -1.015 28.442 29.460 -0.003 0.000 1.126 8 W HN 0.792 nan 8.180 nan 0.000 0.535 9 F N 0.910 120.178 119.950 -1.138 0.000 2.234 9 F HA 0.044 4.571 4.527 0.000 0.000 0.296 9 F C 2.176 177.675 175.800 -0.502 0.000 1.089 9 F CA 0.916 58.236 58.000 -1.134 0.000 1.343 9 F CB -1.618 36.462 39.000 -1.534 0.000 1.040 9 F HN -0.250 nan 8.300 nan 0.000 0.498 10 V N 0.732 120.157 119.914 -0.815 0.000 2.379 10 V HA -0.201 3.919 4.120 0.000 0.000 0.245 10 V C 2.603 178.545 176.094 -0.255 0.000 1.044 10 V CA 1.677 63.733 62.300 -0.406 0.000 1.036 10 V CB -0.731 30.796 31.823 -0.494 0.000 0.664 10 V HN 0.344 nan 8.190 nan 0.000 0.453 11 Q N 0.383 120.022 119.800 -0.270 0.000 2.124 11 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 11 Q C 2.406 178.371 176.000 -0.057 0.000 0.977 11 Q CA 1.940 57.666 55.803 -0.128 0.000 0.850 11 Q CB -0.841 27.841 28.738 -0.093 0.000 0.901 11 Q HN 0.679 nan 8.270 nan 0.000 0.429 12 G N 0.489 109.281 108.800 -0.013 0.000 2.402 12 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 12 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 12 G C 1.458 176.366 174.900 0.013 0.000 1.162 12 G CA 0.606 45.743 45.100 0.062 0.000 0.777 12 G HN 0.165 nan 8.290 nan 0.000 0.539 13 M N 0.356 119.943 119.600 -0.020 0.000 2.117 13 M HA 0.059 4.539 4.480 0.000 0.000 0.262 13 M C 2.636 178.888 176.300 -0.080 0.000 1.065 13 M CA 0.960 56.236 55.300 -0.040 0.000 1.114 13 M CB -0.927 31.656 32.600 -0.029 0.000 1.361 13 M HN 0.232 nan 8.290 nan 0.000 0.408 14 I N -0.105 120.422 120.570 -0.071 0.000 2.226 14 I HA -0.331 3.839 4.170 0.000 0.000 0.245 14 I C 2.645 178.722 176.117 -0.067 0.000 1.100 14 I CA 1.294 62.552 61.300 -0.069 0.000 1.374 14 I CB -0.469 37.498 38.000 -0.056 0.000 1.057 14 I HN 0.343 nan 8.210 nan 0.000 0.413 15 K N 1.264 121.627 120.400 -0.063 0.000 2.026 15 K HA -0.197 4.123 4.320 0.000 0.000 0.208 15 K C 2.220 178.752 176.600 -0.114 0.000 1.048 15 K CA 1.627 57.866 56.287 -0.080 0.000 0.929 15 K CB -0.117 32.339 32.500 -0.075 0.000 0.713 15 K HN 0.287 nan 8.250 nan 0.000 0.439 16 A N 0.767 123.531 122.820 -0.094 0.000 1.898 16 A HA -0.147 4.173 4.320 0.000 0.000 0.216 16 A C 2.207 179.792 177.584 0.002 0.000 1.181 16 A CA 2.308 54.310 52.037 -0.059 0.000 0.620 16 A CB -1.138 17.895 19.000 0.056 0.000 0.819 16 A HN 0.646 nan 8.150 nan 0.000 0.442 17 T N -3.027 111.428 114.554 -0.164 0.000 2.821 17 T HA -0.119 4.231 4.350 0.000 0.000 0.267 17 T C 1.796 176.529 174.700 0.055 0.000 1.046 17 T CA 1.982 63.867 62.100 -0.359 0.000 1.139 17 T CB -1.028 67.384 68.868 -0.760 0.000 0.871 17 T HN 0.326 nan 8.240 nan 0.000 0.454 18 T N 1.945 116.525 114.554 0.042 0.000 2.821 18 T HA -0.075 4.275 4.350 0.000 0.000 0.267 18 T C 1.663 176.460 174.700 0.161 0.000 1.046 18 T CA 1.390 63.579 62.100 0.148 0.000 1.139 18 T CB -0.520 68.386 68.868 0.065 0.000 0.871 18 T HN 0.382 nan 8.240 nan 0.000 0.454 19 D N 1.379 121.806 120.400 0.044 0.000 2.117 19 D HA 0.030 4.670 4.640 0.000 0.000 0.198 19 D C 2.352 178.717 176.300 0.108 0.000 0.982 19 D CA 1.168 55.153 54.000 -0.025 0.000 0.828 19 D CB -0.439 40.153 40.800 -0.347 0.000 0.967 19 D HN 0.402 nan 8.370 nan 0.000 0.464 20 A N 0.951 123.974 122.820 0.337 0.000 1.930 20 A HA -0.148 4.173 4.320 0.000 0.000 0.217 20 A C 2.119 179.789 177.584 0.144 0.000 1.175 20 A CA 1.067 53.280 52.037 0.293 0.000 0.627 20 A CB -1.129 18.277 19.000 0.677 0.000 0.815 20 A HN 0.500 nan 8.150 nan 0.000 0.443 21 W N 0.888 122.278 121.300 0.150 0.000 2.333 21 W HA -0.202 4.458 4.660 0.000 0.000 0.316 21 W C 1.447 177.942 176.519 -0.040 0.000 1.215 21 W CA 1.787 59.179 57.345 0.078 0.000 1.278 21 W CB -0.519 29.016 29.460 0.126 0.000 1.154 21 W HN 0.287 nan 8.180 nan 0.000 0.486 22 L N 1.188 122.228 121.223 -0.304 0.000 2.191 22 L HA -0.219 4.121 4.340 0.000 0.000 0.212 22 L C 2.594 179.179 176.870 -0.475 0.000 1.103 22 L CA 1.128 55.707 54.840 -0.435 0.000 0.769 22 L CB -0.758 41.202 42.059 -0.165 0.000 0.908 22 L HN -0.153 nan 8.230 nan 0.000 0.438 23 K N 0.185 120.251 120.400 -0.556 0.000 2.365 23 K HA 0.034 4.354 4.320 0.000 0.000 0.199 23 K C 1.343 177.559 176.600 -0.640 0.000 1.045 23 K CA 0.934 56.744 56.287 -0.795 0.000 0.962 23 K CB -0.071 31.338 32.500 -1.819 0.000 0.759 23 K HN 0.406 nan 8.250 nan 0.000 0.469 24 G N 0.488 108.974 108.800 -0.522 0.000 2.132 24 G HA2 -0.149 3.811 3.960 0.000 0.000 0.228 24 G HA3 -0.149 3.811 3.960 0.000 0.000 0.228 24 G C 0.121 175.029 174.900 0.013 0.000 1.000 24 G CA 0.009 44.925 45.100 -0.306 0.000 0.693 24 G HN 0.202 nan 8.290 nan 0.000 0.515 25 W N 0.690 121.926 121.300 -0.107 0.000 3.220 25 W HA 0.407 5.067 4.660 0.000 0.000 0.328 25 W C 0.284 176.704 176.519 -0.166 0.000 1.205 25 W CA -0.295 56.994 57.345 -0.094 0.000 1.773 25 W CB 0.265 29.667 29.460 -0.098 0.000 1.086 25 W HN 0.280 nan 8.180 nan 0.000 0.622 26 D N 1.594 122.019 120.400 0.041 0.000 2.849 26 D HA -0.017 4.623 4.640 0.000 0.000 0.314 26 D C 0.253 176.551 176.300 -0.002 0.000 1.210 26 D CA 0.071 53.969 54.000 -0.169 0.000 0.756 26 D CB 0.989 41.575 40.800 -0.358 0.000 1.222 26 D HN 0.073 nan 8.370 nan 0.000 0.521 27 E N 1.003 121.205 120.200 0.004 0.000 2.418 27 E HA 0.061 4.411 4.350 0.000 0.000 0.261 27 E C 0.861 177.336 176.600 -0.209 0.000 1.070 27 E CA -0.087 56.334 56.400 0.035 0.000 0.931 27 E CB 1.831 31.552 29.700 0.034 0.000 0.954 27 E HN 0.256 nan 8.360 nan 0.000 0.439 28 R N 1.355 121.590 120.500 -0.442 0.000 3.707 28 R HA -0.314 4.026 4.340 0.000 0.000 0.504 28 R C 1.090 176.752 176.300 -1.064 0.000 0.241 28 R CA 2.496 57.977 56.100 -1.031 0.000 1.576 28 R CB -1.316 28.727 30.300 -0.429 0.000 0.924 28 R HN 0.956 nan 8.270 nan 0.000 0.597 29 N N 0.932 119.335 118.700 -0.496 0.000 2.235 29 N HA 0.083 4.823 4.740 0.000 0.000 0.209 29 N C 0.189 175.563 175.510 -0.226 0.000 1.122 29 N CA 0.597 53.533 53.050 -0.189 0.000 0.845 29 N CB 0.598 39.125 38.487 0.065 0.000 1.004 29 N HN 0.527 nan 8.380 nan 0.000 0.499 30 G N 0.080 108.671 108.800 -0.348 0.000 2.353 30 G HA2 0.412 4.372 3.960 0.000 0.000 0.239 30 G HA3 0.412 4.372 3.960 0.000 0.000 0.239 30 G C 0.607 174.946 174.900 -0.935 0.000 1.295 30 G CA 0.509 45.235 45.100 -0.623 0.000 0.884 30 G HN 0.579 nan 8.290 nan 0.000 0.537 31 G N 1.572 109.854 108.800 -0.862 0.000 2.707 31 G HA2 0.290 4.250 3.960 0.000 0.000 0.686 31 G HA3 0.290 4.250 3.960 0.000 0.000 0.686 31 G C -0.658 174.138 174.900 -0.173 0.000 1.315 31 G CA -0.188 44.471 45.100 -0.734 0.000 0.832 31 G HN 2.018 nan 8.290 nan 0.000 0.573 32 N N -1.317 117.475 118.700 0.154 0.000 2.935 32 N HA 0.702 5.442 4.740 0.000 0.000 0.248 32 N C -1.281 174.402 175.510 0.289 0.000 1.276 32 N CA -0.934 52.292 53.050 0.294 0.000 0.906 32 N CB 1.743 40.315 38.487 0.142 0.000 1.564 32 N HN 0.934 nan 8.380 nan 0.000 0.500 33 L N 0.582 121.885 121.223 0.134 0.000 2.464 33 L HA 0.811 5.151 4.340 0.000 0.000 0.266 33 L C -1.237 175.663 176.870 0.049 0.000 0.965 33 L CA -0.437 54.497 54.840 0.156 0.000 0.833 33 L CB 2.174 44.280 42.059 0.078 0.000 1.296 33 L HN 1.018 nan 8.230 nan 0.000 0.405 34 T N 1.818 116.508 114.554 0.226 0.000 2.916 34 T HA 0.623 4.974 4.350 0.000 0.000 0.298 34 T C -1.122 173.862 174.700 0.472 0.000 1.031 34 T CA -0.669 61.604 62.100 0.288 0.000 0.993 34 T CB 2.020 71.068 68.868 0.299 0.000 1.045 34 T HN 0.407 nan 8.240 nan 0.000 0.454 35 L N 2.001 123.449 121.223 0.376 0.000 2.381 35 L HA 0.690 5.030 4.340 0.000 0.000 0.274 35 L C -0.044 176.957 176.870 0.219 0.000 0.988 35 L CA -0.874 54.166 54.840 0.333 0.000 0.824 35 L CB 1.931 44.117 42.059 0.212 0.000 1.263 35 L HN 0.889 nan 8.230 nan 0.000 0.410 36 R N 4.328 124.878 120.500 0.085 0.000 2.438 36 R HA 0.598 4.939 4.340 0.000 0.000 0.287 36 R C -1.159 174.959 176.300 -0.304 0.000 1.077 36 R CA -0.128 55.678 56.100 -0.489 0.000 1.034 36 R CB 0.453 30.462 30.300 -0.486 0.000 0.993 36 R HN 0.836 nan 8.270 nan 0.000 0.459 37 L N 1.960 122.929 121.223 -0.425 0.000 2.211 37 L HA 0.511 4.851 4.340 0.000 0.000 0.259 37 L C -0.446 176.296 176.870 -0.214 0.000 1.031 37 L CA -1.204 53.485 54.840 -0.251 0.000 0.877 37 L CB 1.831 43.653 42.059 -0.395 0.000 1.457 37 L HN 0.631 nan 8.230 nan 0.000 0.466 38 D N -1.049 119.288 120.400 -0.105 0.000 2.392 38 D HA 0.165 4.806 4.640 0.000 0.000 0.246 38 D C 0.075 176.350 176.300 -0.043 0.000 1.013 38 D CA -0.467 53.496 54.000 -0.062 0.000 0.993 38 D CB 1.546 42.352 40.800 0.011 0.000 1.219 38 D HN 0.385 nan 8.370 nan 0.000 0.538 39 D N 0.406 120.801 120.400 -0.009 0.000 2.144 39 D HA -0.130 4.510 4.640 0.000 0.000 0.199 39 D C 1.698 178.044 176.300 0.076 0.000 0.984 39 D CA 1.044 55.067 54.000 0.038 0.000 0.834 39 D CB 0.081 40.909 40.800 0.047 0.000 0.955 39 D HN 0.417 nan 8.370 nan 0.000 0.465 40 A N 1.461 124.325 122.820 0.073 0.000 1.902 40 A HA -0.199 4.121 4.320 0.000 0.000 0.217 40 A C 1.838 179.524 177.584 0.169 0.000 1.181 40 A CA 1.627 53.725 52.037 0.102 0.000 0.623 40 A CB -0.350 18.700 19.000 0.084 0.000 0.818 40 A HN 0.053 nan 8.150 nan 0.000 0.443 41 D N 0.205 120.717 120.400 0.186 0.000 2.123 41 D HA -0.173 4.467 4.640 0.000 0.000 0.196 41 D C 1.803 178.280 176.300 0.296 0.000 0.992 41 D CA 1.940 56.117 54.000 0.296 0.000 0.833 41 D CB -0.347 40.503 40.800 0.085 0.000 0.954 41 D HN 0.770 nan 8.370 nan 0.000 0.455 42 I N -2.773 117.894 120.570 0.162 0.000 3.860 42 I HA 0.302 4.472 4.170 0.000 0.000 0.319 42 I C 2.110 178.456 176.117 0.383 0.000 1.279 42 I CA -0.009 61.492 61.300 0.334 0.000 1.220 42 I CB 0.100 38.235 38.000 0.225 0.000 1.027 42 I HN -0.225 nan 8.210 nan 0.000 0.428 43 A N 2.866 125.847 122.820 0.269 0.000 1.892 43 A HA -0.096 4.224 4.320 0.000 0.000 0.218 43 A C 0.272 177.896 177.584 0.066 0.000 1.188 43 A CA 2.044 54.206 52.037 0.208 0.000 0.631 43 A CB -2.084 16.971 19.000 0.093 0.000 0.822 43 A HN 0.426 nan 8.150 nan 0.000 0.447 44 P HA -0.100 nan 4.420 nan 0.000 0.222 44 P C 0.072 177.058 177.300 -0.524 0.000 1.147 44 P CA 0.930 63.794 63.100 -0.393 0.000 0.790 44 P CB -0.153 31.141 31.700 -0.676 0.000 0.780 45 Y N -3.043 117.218 120.300 -0.065 0.000 2.683 45 Y HA 0.141 4.691 4.550 0.000 0.000 0.297 45 Y C 1.727 177.227 175.900 -0.667 0.000 1.147 45 Y CA -0.234 57.720 58.100 -0.243 0.000 1.274 45 Y CB -0.799 37.569 38.460 -0.154 0.000 1.143 45 Y HN 0.030 nan 8.280 nan 0.000 0.527 46 H N -0.081 118.550 119.070 -0.733 0.000 2.422 46 H HA -0.166 4.390 4.556 0.000 0.000 0.298 46 H C 1.410 176.449 175.328 -0.482 0.000 1.098 46 H CA 1.843 57.347 56.048 -0.907 0.000 1.315 46 H CB -0.037 29.502 29.762 -0.373 0.000 1.382 46 H HN 0.314 nan 8.280 nan 0.000 0.523 47 D N -0.237 120.076 120.400 -0.146 0.000 2.265 47 D HA -0.118 4.522 4.640 0.000 0.000 0.208 47 D C 0.882 177.178 176.300 -0.008 0.000 0.977 47 D CA 1.085 55.059 54.000 -0.044 0.000 0.871 47 D CB -0.337 40.451 40.800 -0.019 0.000 0.925 47 D HN 0.535 nan 8.370 nan 0.000 0.485 48 N N -0.897 117.772 118.700 -0.050 0.000 2.270 48 N HA 0.033 4.773 4.740 0.000 0.000 0.198 48 N C -0.459 175.258 175.510 0.346 0.000 1.117 48 N CA -0.331 52.796 53.050 0.128 0.000 0.845 48 N CB 0.350 38.895 38.487 0.096 0.000 0.980 48 N HN -0.062 nan 8.380 nan 0.000 0.486 49 F N 1.635 121.620 119.950 0.058 0.000 2.456 49 F HA 0.162 4.689 4.527 0.000 0.000 0.358 49 F C 1.174 177.007 175.800 0.055 0.000 1.095 49 F CA -1.296 56.722 58.000 0.029 0.000 1.216 49 F CB -0.295 38.676 39.000 -0.048 0.000 1.125 49 F HN 0.060 nan 8.300 nan 0.000 0.549 50 H N 2.760 122.008 119.070 0.297 0.000 2.948 50 H HA -0.025 4.531 4.556 0.000 0.000 0.351 50 H C 1.180 176.598 175.328 0.150 0.000 1.079 50 H CA -0.039 56.112 56.048 0.171 0.000 1.407 50 H CB 0.867 30.691 29.762 0.103 0.000 1.373 50 H HN 0.444 nan 8.280 nan 0.000 0.605 51 Q N 1.700 121.652 119.800 0.254 0.000 2.084 51 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 51 Q C 0.620 176.700 176.000 0.134 0.000 0.978 51 Q CA 1.215 57.117 55.803 0.166 0.000 0.844 51 Q CB 0.022 28.835 28.738 0.125 0.000 0.898 51 Q HN 0.669 nan 8.270 nan 0.000 0.426 52 Q N 0.597 120.471 119.800 0.125 0.000 2.769 52 Q HA 0.341 4.681 4.340 0.000 0.000 0.375 52 Q C -2.527 173.541 176.000 0.114 0.000 0.996 52 Q CA -2.373 53.486 55.803 0.094 0.000 1.042 52 Q CB -0.130 28.642 28.738 0.058 0.000 1.329 52 Q HN -0.068 nan 8.270 nan 0.000 0.427 53 P HA -0.073 nan 4.420 nan 0.000 0.257 53 P C -0.305 177.146 177.300 0.252 0.000 1.162 53 P CA 0.401 63.628 63.100 0.211 0.000 0.762 53 P CB 0.388 32.207 31.700 0.198 0.000 0.753 54 R N 2.424 123.012 120.500 0.147 0.000 2.570 54 R HA 0.117 4.457 4.340 0.000 0.000 0.277 54 R C 0.015 176.368 176.300 0.088 0.000 1.039 54 R CA 0.185 56.341 56.100 0.093 0.000 1.065 54 R CB -0.007 30.298 30.300 0.009 0.000 0.964 54 R HN 0.476 nan 8.270 nan 0.000 0.428 55 Y N 3.729 123.960 120.300 -0.116 0.000 2.341 55 Y HA 0.497 5.047 4.550 0.000 0.000 0.337 55 Y C -0.690 174.995 175.900 -0.357 0.000 1.014 55 Y CA -0.824 57.059 58.100 -0.363 0.000 1.111 55 Y CB 0.870 39.104 38.460 -0.376 0.000 1.194 55 Y HN 0.413 nan 8.280 nan 0.000 0.462 56 I N 8.852 128.626 120.570 -1.326 0.000 2.534 56 I HA 0.336 4.506 4.170 0.000 0.000 0.288 56 I C -2.527 172.806 176.117 -1.306 0.000 1.077 56 I CA -2.308 58.359 61.300 -1.055 0.000 1.051 56 I CB 2.472 39.971 38.000 -0.835 0.000 1.234 56 I HN 0.480 nan 8.210 nan 0.000 0.425 57 P HA 0.109 nan 4.420 nan 0.000 0.271 57 P C -0.722 176.422 177.300 -0.259 0.000 1.216 57 P CA -0.435 62.430 63.100 -0.392 0.000 0.776 57 P CB 1.191 32.831 31.700 -0.101 0.000 0.881 58 L N 2.903 124.061 121.223 -0.108 0.000 2.417 58 L HA 0.036 4.376 4.340 0.000 0.000 0.268 58 L C 2.073 178.961 176.870 0.030 0.000 1.158 58 L CA 0.711 55.578 54.840 0.046 0.000 0.819 58 L CB 0.118 42.259 42.059 0.137 0.000 1.112 58 L HN 0.534 nan 8.230 nan 0.000 0.458 59 S N 1.976 117.700 115.700 0.040 0.000 2.392 59 S HA -0.180 4.290 4.470 0.000 0.000 0.232 59 S C 0.445 175.062 174.600 0.028 0.000 1.041 59 S CA 1.279 59.492 58.200 0.022 0.000 1.026 59 S CB -0.344 62.867 63.200 0.019 0.000 0.845 59 S HN 0.740 nan 8.310 nan 0.000 0.465 60 Q N -0.188 119.641 119.800 0.048 0.000 2.426 60 Q HA 0.549 4.889 4.340 0.000 0.000 0.278 60 Q C -3.579 172.460 176.000 0.066 0.000 1.007 60 Q CA -2.225 53.606 55.803 0.046 0.000 0.850 60 Q CB 1.077 29.837 28.738 0.037 0.000 1.427 60 Q HN -0.025 nan 8.270 nan 0.000 0.391 61 P HA 0.034 nan 4.420 nan 0.000 0.265 61 P C -0.926 176.416 177.300 0.071 0.000 1.187 61 P CA 0.489 63.629 63.100 0.066 0.000 0.766 61 P CB 0.294 32.025 31.700 0.052 0.000 0.820 62 M N 4.334 123.980 119.600 0.077 0.000 2.542 62 M HA 0.165 4.645 4.480 0.000 0.000 0.273 62 M C -1.797 174.536 176.300 0.056 0.000 1.296 62 M CA -1.272 54.070 55.300 0.070 0.000 0.631 62 M CB 2.166 34.817 32.600 0.086 0.000 1.747 62 M HN 0.229 nan 8.290 nan 0.000 0.378 63 P HA -0.179 nan 4.420 nan 0.000 0.218 63 P C 1.293 178.614 177.300 0.036 0.000 1.148 63 P CA 1.041 64.167 63.100 0.043 0.000 0.822 63 P CB 0.313 32.036 31.700 0.038 0.000 0.784 64 L N -0.908 120.336 121.223 0.035 0.000 2.353 64 L HA -0.044 4.296 4.340 0.000 0.000 0.220 64 L C 1.969 178.853 176.870 0.023 0.000 1.133 64 L CA 1.512 56.370 54.840 0.030 0.000 0.798 64 L CB -0.851 41.230 42.059 0.036 0.000 0.922 64 L HN -0.125 nan 8.230 nan 0.000 0.445 65 L N -0.266 120.969 121.223 0.020 0.000 2.700 65 L HA 0.354 4.694 4.340 0.000 0.000 0.234 65 L C 1.053 177.930 176.870 0.012 0.000 1.156 65 L CA -0.237 54.605 54.840 0.003 0.000 0.946 65 L CB -0.529 41.504 42.059 -0.044 0.000 1.216 65 L HN 0.196 nan 8.230 nan 0.000 0.493 66 A N 0.525 123.361 122.820 0.027 0.000 2.540 66 A HA 0.041 4.361 4.320 0.000 0.000 0.239 66 A C 1.000 178.603 177.584 0.031 0.000 1.061 66 A CA 0.172 52.235 52.037 0.044 0.000 0.758 66 A CB -0.070 18.956 19.000 0.045 0.000 0.991 66 A HN 0.630 nan 8.150 nan 0.000 0.502 67 N N -0.273 118.459 118.700 0.053 0.000 2.753 67 N HA -0.141 4.599 4.740 0.000 0.000 0.251 67 N C -0.229 175.279 175.510 -0.004 0.000 1.097 67 N CA 1.775 54.849 53.050 0.040 0.000 0.786 67 N CB -1.663 36.842 38.487 0.030 0.000 1.137 67 N HN 0.742 nan 8.380 nan 0.000 0.566 68 T N 2.187 116.724 114.554 -0.029 0.000 2.799 68 T HA 0.420 4.770 4.350 0.000 0.000 0.286 68 T C -2.248 172.365 174.700 -0.145 0.000 0.973 68 T CA -0.996 61.014 62.100 -0.151 0.000 1.035 68 T CB 2.535 71.254 68.868 -0.248 0.000 0.932 68 T HN 0.009 nan 8.240 nan 0.000 0.469 69 P HA 0.611 nan 4.420 nan 0.000 0.286 69 P C -1.274 175.822 177.300 -0.340 0.000 1.261 69 P CA -0.614 62.388 63.100 -0.163 0.000 0.821 69 P CB 0.798 32.396 31.700 -0.170 0.000 1.013 70 F N 0.801 120.667 119.950 -0.140 0.000 2.626 70 F HA 0.522 5.049 4.527 0.000 0.000 0.311 70 F C 0.093 175.837 175.800 -0.092 0.000 1.088 70 F CA -1.010 56.917 58.000 -0.121 0.000 0.949 70 F CB 1.882 40.852 39.000 -0.051 0.000 1.322 70 F HN 0.140 nan 8.300 nan 0.000 0.461 71 I N 3.682 124.332 120.570 0.134 0.000 2.378 71 I HA 0.737 4.907 4.170 0.000 0.000 0.291 71 I C -1.277 174.912 176.117 0.120 0.000 0.992 71 I CA -0.728 60.636 61.300 0.107 0.000 1.154 71 I CB 0.931 38.979 38.000 0.080 0.000 1.315 71 I HN 0.478 nan 8.210 nan 0.000 0.448 72 V N 2.829 122.784 119.914 0.069 0.000 3.040 72 V HA 0.699 4.819 4.120 0.000 0.000 0.312 72 V C -0.073 176.009 176.094 -0.020 0.000 1.115 72 V CA -0.406 61.887 62.300 -0.012 0.000 0.998 72 V CB 1.532 33.282 31.823 -0.123 0.000 1.042 72 V HN 0.785 nan 8.190 nan 0.000 0.433 73 T N 0.471 115.000 114.554 -0.042 0.000 2.913 73 T HA 0.694 5.044 4.350 0.000 0.000 0.287 73 T C 0.518 175.213 174.700 -0.008 0.000 1.008 73 T CA 0.167 62.270 62.100 0.005 0.000 1.067 73 T CB 1.020 69.938 68.868 0.085 0.000 0.996 73 T HN 1.603 nan 8.240 nan 0.000 0.513 74 G N 0.516 109.325 108.800 0.015 0.000 2.476 74 G HA2 0.429 4.389 3.960 0.000 0.000 0.286 74 G HA3 0.429 4.389 3.960 0.000 0.000 0.286 74 G C -0.058 174.863 174.900 0.035 0.000 1.177 74 G CA -0.792 44.309 45.100 0.002 0.000 0.870 74 G HN 0.885 nan 8.290 nan 0.000 0.528 75 S N -0.345 115.367 115.700 0.021 0.000 2.525 75 S HA 0.404 4.874 4.470 0.000 0.000 0.285 75 S C 1.620 176.261 174.600 0.068 0.000 1.283 75 S CA 1.047 59.273 58.200 0.044 0.000 1.072 75 S CB -0.076 63.141 63.200 0.028 0.000 0.867 75 S HN 2.168 nan 8.310 nan 0.000 0.492 76 G N 4.026 112.888 108.800 0.103 0.000 2.184 76 G HA2 -0.204 3.756 3.960 0.000 0.000 0.264 76 G HA3 -0.204 3.756 3.960 0.000 0.000 0.264 76 G C -0.031 174.999 174.900 0.215 0.000 0.975 76 G CA 0.256 45.441 45.100 0.143 0.000 0.642 76 G HN 0.647 nan 8.290 nan 0.000 0.536 77 K N 0.055 120.570 120.400 0.193 0.000 2.144 77 K HA 0.589 4.909 4.320 0.000 0.000 0.270 77 K C -0.053 176.796 176.600 0.415 0.000 1.005 77 K CA -0.829 55.594 56.287 0.227 0.000 0.932 77 K CB 0.508 33.083 32.500 0.124 0.000 1.021 77 K HN 0.022 nan 8.250 nan 0.000 0.462 78 F N 2.167 122.138 119.950 0.034 0.000 2.411 78 F HA 0.158 4.685 4.527 0.000 0.000 0.350 78 F C 1.506 177.392 175.800 0.143 0.000 1.114 78 F CA -1.238 56.782 58.000 0.032 0.000 1.135 78 F CB 0.045 38.997 39.000 -0.081 0.000 1.120 78 F HN 0.380 nan 8.300 nan 0.000 0.495 79 F N 1.596 121.591 119.950 0.074 0.000 2.154 79 F HA -0.180 4.347 4.527 0.000 0.000 0.301 79 F C 2.489 178.266 175.800 -0.039 0.000 1.087 79 F CA 1.215 59.249 58.000 0.057 0.000 1.274 79 F CB -0.538 38.539 39.000 0.128 0.000 1.009 79 F HN 0.475 nan 8.300 nan 0.000 0.485 80 R N 0.749 121.214 120.500 -0.059 0.000 2.139 80 R HA -0.182 4.158 4.340 0.000 0.000 0.243 80 R C 1.295 177.432 176.300 -0.273 0.000 1.145 80 R CA 1.406 57.151 56.100 -0.590 0.000 0.976 80 R CB -0.486 29.000 30.300 -1.357 0.000 0.866 80 R HN 0.270 nan 8.270 nan 0.000 0.449 81 N N -0.183 118.463 118.700 -0.090 0.000 2.353 81 N HA -0.025 4.715 4.740 0.000 0.000 0.185 81 N C 1.606 177.088 175.510 -0.047 0.000 1.098 81 N CA 0.272 53.274 53.050 -0.081 0.000 0.872 81 N CB 0.248 38.681 38.487 -0.090 0.000 0.970 81 N HN -0.008 nan 8.380 nan 0.000 0.467 82 V N 2.278 122.178 119.914 -0.022 0.000 2.392 82 V HA -0.276 3.844 4.120 0.000 0.000 0.249 82 V C 2.595 178.671 176.094 -0.030 0.000 1.059 82 V CA 1.884 64.167 62.300 -0.027 0.000 1.051 82 V CB -0.669 31.118 31.823 -0.060 0.000 0.658 82 V HN 0.492 nan 8.190 nan 0.000 0.455 83 Q N -0.609 119.169 119.800 -0.037 0.000 2.224 83 Q HA -0.178 4.162 4.340 0.000 0.000 0.203 83 Q C 2.061 178.045 176.000 -0.027 0.000 0.970 83 Q CA 1.476 57.261 55.803 -0.029 0.000 0.865 83 Q CB -0.327 28.397 28.738 -0.023 0.000 0.922 83 Q HN 0.456 nan 8.270 nan 0.000 0.445 84 L N 0.824 122.024 121.223 -0.038 0.000 2.179 84 L HA 0.104 4.444 4.340 0.000 0.000 0.208 84 L C 0.257 177.110 176.870 -0.029 0.000 1.096 84 L CA 1.343 56.161 54.840 -0.037 0.000 0.779 84 L CB 0.152 42.178 42.059 -0.057 0.000 0.922 84 L HN 0.283 nan 8.230 nan 0.000 0.443 85 D N -2.304 118.079 120.400 -0.027 0.000 2.752 85 D HA 0.144 4.784 4.640 0.000 0.000 0.242 85 D C -2.086 174.208 176.300 -0.010 0.000 1.295 85 D CA -1.182 52.806 54.000 -0.021 0.000 0.846 85 D CB 1.126 41.899 40.800 -0.044 0.000 1.454 85 D HN -0.117 nan 8.370 nan 0.000 0.535 86 P HA -0.129 nan 4.420 nan 0.000 0.215 86 P C 1.301 178.628 177.300 0.046 0.000 1.157 86 P CA 1.602 64.757 63.100 0.092 0.000 0.874 86 P CB 0.290 32.094 31.700 0.174 0.000 0.790 87 A N -0.309 122.496 122.820 -0.025 0.000 2.019 87 A HA -0.085 4.235 4.320 0.000 0.000 0.219 87 A C 2.269 179.650 177.584 -0.338 0.000 1.164 87 A CA 1.967 53.735 52.037 -0.448 0.000 0.644 87 A CB -1.494 17.289 19.000 -0.360 0.000 0.805 87 A HN 0.226 nan 8.150 nan 0.000 0.449 88 A N -0.715 122.005 122.820 -0.167 0.000 2.067 88 A HA -0.018 4.302 4.320 0.000 0.000 0.217 88 A C 1.721 179.240 177.584 -0.109 0.000 1.156 88 A CA 1.246 53.203 52.037 -0.132 0.000 0.683 88 A CB -0.191 18.751 19.000 -0.097 0.000 0.808 88 A HN 0.542 nan 8.150 nan 0.000 0.455 89 N N -1.231 117.417 118.700 -0.086 0.000 2.210 89 N HA 0.285 5.025 4.740 0.000 0.000 0.203 89 N C -0.134 175.361 175.510 -0.025 0.000 1.175 89 N CA 0.198 53.226 53.050 -0.037 0.000 0.894 89 N CB 0.767 39.250 38.487 -0.007 0.000 1.041 89 N HN 0.326 nan 8.380 nan 0.000 0.506 90 L N -0.519 120.676 121.223 -0.047 0.000 2.279 90 L HA 0.770 5.110 4.340 0.000 0.000 0.262 90 L C 0.087 176.934 176.870 -0.040 0.000 1.019 90 L CA -1.030 53.822 54.840 0.020 0.000 0.823 90 L CB 2.276 44.429 42.059 0.156 0.000 1.358 90 L HN -0.117 nan 8.230 nan 0.000 0.432 91 G N 0.478 109.320 108.800 0.069 0.000 2.718 91 G HA2 0.665 4.625 3.960 0.000 0.000 0.295 91 G HA3 0.665 4.625 3.960 0.000 0.000 0.295 91 G C -1.725 173.305 174.900 0.218 0.000 1.421 91 G CA -0.433 44.708 45.100 0.069 0.000 0.902 91 G HN 0.356 nan 8.290 nan 0.000 0.501 92 I N 1.422 122.177 120.570 0.309 0.000 2.339 92 I HA 0.454 4.624 4.170 0.000 0.000 0.290 92 I C 0.202 176.367 176.117 0.081 0.000 0.994 92 I CA -0.935 60.472 61.300 0.180 0.000 1.191 92 I CB 1.763 39.853 38.000 0.149 0.000 1.343 92 I HN 0.400 nan 8.210 nan 0.000 0.458 93 V N 3.388 123.340 119.914 0.062 0.000 2.715 93 V HA 0.637 4.757 4.120 0.000 0.000 0.310 93 V C -0.684 175.483 176.094 0.122 0.000 1.054 93 V CA -0.801 61.543 62.300 0.073 0.000 0.928 93 V CB 1.888 33.631 31.823 -0.134 0.000 1.007 93 V HN 0.723 nan 8.190 nan 0.000 0.437 94 K N 2.870 123.377 120.400 0.179 0.000 2.463 94 K HA 0.663 4.983 4.320 0.000 0.000 0.255 94 K C -1.209 175.545 176.600 0.256 0.000 0.942 94 K CA -0.688 55.699 56.287 0.166 0.000 0.814 94 K CB 2.215 34.773 32.500 0.097 0.000 1.122 94 K HN 0.763 nan 8.250 nan 0.000 0.425 95 V N 4.202 124.247 119.914 0.218 0.000 2.637 95 V HA -0.049 4.071 4.120 0.000 0.000 0.296 95 V C 0.381 176.597 176.094 0.204 0.000 1.046 95 V CA -0.343 62.091 62.300 0.223 0.000 1.066 95 V CB 0.599 32.502 31.823 0.132 0.000 0.968 95 V HN 0.895 nan 8.190 nan 0.000 0.483 96 D N 3.410 123.956 120.400 0.244 0.000 2.369 96 D HA 0.020 4.660 4.640 0.000 0.000 0.241 96 D C 1.396 177.786 176.300 0.150 0.000 1.271 96 D CA 0.189 54.331 54.000 0.238 0.000 0.942 96 D CB 0.410 41.391 40.800 0.303 0.000 1.129 96 D HN 0.508 nan 8.370 nan 0.000 0.476 97 S N -0.532 115.241 115.700 0.122 0.000 2.420 97 S HA -0.264 4.206 4.470 0.000 0.000 0.237 97 S C 0.706 175.348 174.600 0.071 0.000 1.023 97 S CA 1.316 59.565 58.200 0.081 0.000 0.991 97 S CB -0.716 62.523 63.200 0.065 0.000 0.792 97 S HN 0.731 nan 8.310 nan 0.000 0.488 98 D N -0.783 119.667 120.400 0.082 0.000 2.538 98 D HA 0.429 5.069 4.640 0.000 0.000 0.231 98 D C 1.045 177.391 176.300 0.076 0.000 1.229 98 D CA 0.070 54.110 54.000 0.067 0.000 0.828 98 D CB -0.300 40.533 40.800 0.055 0.000 1.035 98 D HN 0.379 nan 8.370 nan 0.000 0.495 99 G N -0.192 108.664 108.800 0.092 0.000 2.179 99 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 99 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 99 G C 1.053 176.019 174.900 0.109 0.000 1.010 99 G CA 0.318 45.475 45.100 0.095 0.000 0.736 99 G HN 0.761 nan 8.290 nan 0.000 0.513 100 A N -1.188 121.708 122.820 0.126 0.000 2.081 100 A HA 0.683 5.003 4.320 0.000 0.000 0.214 100 A C 1.601 179.257 177.584 0.119 0.000 1.158 100 A CA 1.695 53.807 52.037 0.125 0.000 0.724 100 A CB 0.202 19.287 19.000 0.141 0.000 0.826 100 A HN 2.113 nan 8.150 nan 0.000 0.463 101 G N -2.141 106.731 108.800 0.120 0.000 2.490 101 G HA2 0.512 4.472 3.960 0.000 0.000 0.308 101 G HA3 0.512 4.472 3.960 0.000 0.000 0.308 101 G C -1.274 173.585 174.900 -0.069 0.000 1.286 101 G CA -0.031 44.968 45.100 -0.170 0.000 0.825 101 G HN 0.820 nan 8.290 nan 0.000 0.479 102 Y N -1.841 118.229 120.300 -0.384 0.000 2.597 102 Y HA 0.817 5.367 4.550 0.000 0.000 0.340 102 Y C -0.999 174.726 175.900 -0.292 0.000 1.097 102 Y CA -1.396 56.617 58.100 -0.146 0.000 1.037 102 Y CB 1.116 39.582 38.460 0.009 0.000 1.305 102 Y HN 0.641 nan 8.280 nan 0.000 0.463 103 H N 1.722 120.947 119.070 0.257 0.000 2.463 103 H HA 0.549 5.105 4.556 0.000 0.000 0.332 103 H C -0.762 174.702 175.328 0.227 0.000 1.127 103 H CA -0.694 55.474 56.048 0.199 0.000 1.238 103 H CB 1.768 31.631 29.762 0.168 0.000 1.478 103 H HN 0.669 nan 8.280 nan 0.000 0.499 104 I N 4.684 125.429 120.570 0.291 0.000 2.269 104 I HA -0.018 4.152 4.170 0.000 0.000 0.293 104 I C 0.772 177.011 176.117 0.203 0.000 1.106 104 I CA 0.141 61.576 61.300 0.225 0.000 1.248 104 I CB 0.449 38.561 38.000 0.186 0.000 1.444 104 I HN 0.569 nan 8.210 nan 0.000 0.497 105 L N 5.220 126.480 121.223 0.063 0.000 2.156 105 L HA 0.018 4.358 4.340 0.000 0.000 0.208 105 L C 0.301 177.151 176.870 -0.034 0.000 1.095 105 L CA 0.919 55.663 54.840 -0.159 0.000 0.770 105 L CB -0.076 41.589 42.059 -0.657 0.000 0.914 105 L HN 0.615 nan 8.230 nan 0.000 0.439 106 W N -0.878 120.335 121.300 -0.146 0.000 3.248 106 W HA 0.478 5.138 4.660 0.000 0.000 0.311 106 W C 0.128 176.627 176.519 -0.034 0.000 1.258 106 W CA 0.212 57.440 57.345 -0.196 0.000 1.191 106 W CB 0.777 30.203 29.460 -0.057 0.000 1.389 106 W HN 0.130 nan 8.180 nan 0.000 0.561 107 G N 2.683 110.678 108.800 -1.342 0.000 2.598 107 G HA2 -0.051 3.909 3.960 0.000 0.000 0.244 107 G HA3 -0.051 3.909 3.960 0.000 0.000 0.244 107 G C -0.317 174.366 174.900 -0.362 0.000 1.302 107 G CA -0.177 44.206 45.100 -1.194 0.000 0.903 107 G HN 1.796 nan 8.290 nan 0.000 0.575 108 L N -0.410 120.627 121.223 -0.310 0.000 3.660 108 L HA -0.153 4.188 4.340 0.000 0.000 0.440 108 L C 1.976 178.775 176.870 -0.118 0.000 1.262 108 L CA 2.282 57.035 54.840 -0.145 0.000 0.837 108 L CB -2.907 39.108 42.059 -0.073 0.000 1.689 108 L HN 2.027 nan 8.230 nan 0.000 0.890 109 T N -3.760 110.706 114.554 -0.147 0.000 2.680 109 T HA 0.305 4.655 4.350 0.000 0.000 0.314 109 T C 1.178 175.826 174.700 -0.087 0.000 1.045 109 T CA 0.225 62.265 62.100 -0.099 0.000 1.025 109 T CB 0.744 69.556 68.868 -0.093 0.000 1.000 109 T HN 0.495 nan 8.240 nan 0.000 0.535 110 N N 1.034 119.689 118.700 -0.075 0.000 2.740 110 N HA -0.216 4.524 4.740 0.000 0.000 0.248 110 N C -0.100 175.373 175.510 -0.062 0.000 1.062 110 N CA 1.246 54.258 53.050 -0.063 0.000 0.704 110 N CB -1.535 36.916 38.487 -0.059 0.000 0.968 110 N HN 0.822 nan 8.380 nan 0.000 0.547 111 E N -4.112 116.045 120.200 -0.072 0.000 2.722 111 E HA -0.252 4.098 4.350 0.000 0.000 0.265 111 E C 0.312 176.884 176.600 -0.047 0.000 1.081 111 E CA 1.234 57.598 56.400 -0.060 0.000 0.781 111 E CB -2.014 27.658 29.700 -0.047 0.000 1.372 111 E HN 0.748 nan 8.360 nan 0.000 0.423 112 A N 0.362 123.151 122.820 -0.052 0.000 2.346 112 A HA 0.542 4.862 4.320 0.000 0.000 0.252 112 A C 0.823 178.391 177.584 -0.026 0.000 1.089 112 A CA 0.162 52.176 52.037 -0.039 0.000 0.797 112 A CB 0.801 19.772 19.000 -0.049 0.000 1.047 112 A HN 0.478 nan 8.150 nan 0.000 0.494 113 V N -2.528 117.378 119.914 -0.014 0.000 3.126 113 V HA 0.734 4.854 4.120 0.000 0.000 0.314 113 V C -3.001 173.083 176.094 -0.016 0.000 1.138 113 V CA -2.712 59.590 62.300 0.003 0.000 1.034 113 V CB 1.259 33.088 31.823 0.010 0.000 1.075 113 V HN 0.685 nan 8.190 nan 0.000 0.442 114 P HA 0.138 nan 4.420 nan 0.000 0.270 114 P C 0.219 177.463 177.300 -0.092 0.000 1.227 114 P CA 0.299 63.330 63.100 -0.115 0.000 0.788 114 P CB 0.119 31.669 31.700 -0.250 0.000 0.926 115 T N 0.107 114.593 114.554 -0.114 0.000 2.934 115 T HA -0.045 4.305 4.350 0.000 0.000 0.321 115 T C 1.445 176.122 174.700 -0.038 0.000 1.080 115 T CA 0.787 62.853 62.100 -0.056 0.000 1.132 115 T CB -0.169 68.646 68.868 -0.088 0.000 1.039 115 T HN 0.479 nan 8.240 nan 0.000 0.543 116 S N 2.544 118.261 115.700 0.027 0.000 2.555 116 S HA 0.023 4.493 4.470 0.000 0.000 0.230 116 S C 1.048 175.691 174.600 0.071 0.000 0.978 116 S CA 0.311 58.536 58.200 0.041 0.000 0.934 116 S CB 0.001 63.240 63.200 0.066 0.000 0.766 116 S HN 0.797 nan 8.310 nan 0.000 0.533 117 E N 0.727 120.998 120.200 0.118 0.000 2.394 117 E HA 0.220 4.570 4.350 0.000 0.000 0.191 117 E C 1.142 177.851 176.600 0.181 0.000 1.044 117 E CA -0.222 56.308 56.400 0.216 0.000 0.939 117 E CB 0.077 30.009 29.700 0.387 0.000 1.089 117 E HN 0.388 nan 8.360 nan 0.000 0.456 118 L N 1.915 123.120 121.223 -0.030 0.000 2.013 118 L HA -0.149 4.191 4.340 0.000 0.000 0.212 118 L C -0.900 175.880 176.870 -0.150 0.000 1.073 118 L CA 2.231 56.928 54.840 -0.239 0.000 0.753 118 L CB -1.180 40.620 42.059 -0.433 0.000 0.890 118 L HN 0.068 nan 8.230 nan 0.000 0.432 119 P HA -0.224 nan 4.420 nan 0.000 0.214 119 P C 1.597 178.928 177.300 0.051 0.000 1.163 119 P CA 2.292 65.400 63.100 0.013 0.000 0.889 119 P CB -0.230 31.473 31.700 0.005 0.000 0.790 120 A N -1.074 121.777 122.820 0.053 0.000 1.940 120 A HA -0.272 4.048 4.320 0.000 0.000 0.219 120 A C 2.224 179.810 177.584 0.003 0.000 1.176 120 A CA 1.644 53.667 52.037 -0.023 0.000 0.631 120 A CB -1.707 17.238 19.000 -0.092 0.000 0.814 120 A HN 0.258 nan 8.150 nan 0.000 0.446 121 H N -1.572 117.559 119.070 0.102 0.000 2.261 121 H HA -0.074 4.482 4.556 0.000 0.000 0.301 121 H C 2.134 177.676 175.328 0.358 0.000 1.067 121 H CA 1.940 58.100 56.048 0.187 0.000 1.297 121 H CB -0.528 29.299 29.762 0.108 0.000 1.377 121 H HN 0.638 nan 8.280 nan 0.000 0.492 122 F N 0.863 120.916 119.950 0.172 0.000 2.134 122 F HA -0.210 4.317 4.527 0.000 0.000 0.299 122 F C 2.737 178.603 175.800 0.110 0.000 1.097 122 F CA 0.198 58.248 58.000 0.084 0.000 1.264 122 F CB -0.191 38.771 39.000 -0.064 0.000 1.001 122 F HN 0.031 nan 8.300 nan 0.000 0.479 123 L N -0.557 120.813 121.223 0.244 0.000 2.042 123 L HA -0.249 4.091 4.340 0.000 0.000 0.210 123 L C 2.440 179.371 176.870 0.101 0.000 1.076 123 L CA 1.256 56.175 54.840 0.132 0.000 0.749 123 L CB -0.746 41.350 42.059 0.061 0.000 0.893 123 L HN 0.022 nan 8.230 nan 0.000 0.432 124 S N -1.837 113.904 115.700 0.068 0.000 2.383 124 S HA -0.147 4.323 4.470 0.000 0.000 0.227 124 S C 1.893 176.520 174.600 0.045 0.000 1.026 124 S CA 0.596 58.799 58.200 0.005 0.000 0.981 124 S CB -0.399 62.748 63.200 -0.087 0.000 0.818 124 S HN 0.428 nan 8.310 nan 0.000 0.472 125 H N 0.136 119.296 119.070 0.150 0.000 2.319 125 H HA -0.119 4.437 4.556 0.000 0.000 0.299 125 H C 2.660 178.062 175.328 0.124 0.000 1.092 125 H CA 1.465 57.621 56.048 0.180 0.000 1.302 125 H CB -0.708 29.223 29.762 0.281 0.000 1.373 125 H HN 0.446 nan 8.280 nan 0.000 0.497 126 C N 1.439 120.882 119.300 0.238 0.000 2.413 126 C HA -0.108 4.352 4.460 0.000 0.000 0.276 126 C C 2.661 177.709 174.990 0.096 0.000 1.248 126 C CA 1.037 60.140 59.018 0.142 0.000 1.742 126 C CB -0.562 27.251 27.740 0.121 0.000 2.017 126 C HN 0.512 nan 8.230 nan 0.000 0.481 127 E N 0.202 120.447 120.200 0.075 0.000 2.112 127 E HA -0.059 4.291 4.350 0.000 0.000 0.190 127 E C 2.366 178.992 176.600 0.044 0.000 0.979 127 E CA 0.684 57.111 56.400 0.045 0.000 0.814 127 E CB -0.459 29.254 29.700 0.021 0.000 0.762 127 E HN 0.595 nan 8.360 nan 0.000 0.460 128 R N 0.576 121.109 120.500 0.054 0.000 2.148 128 R HA 0.037 4.377 4.340 0.000 0.000 0.227 128 R C 2.394 178.736 176.300 0.069 0.000 1.103 128 R CA 0.355 56.486 56.100 0.052 0.000 0.983 128 R CB -0.575 29.750 30.300 0.042 0.000 0.874 128 R HN 0.277 nan 8.270 nan 0.000 0.451 129 I N 0.874 121.497 120.570 0.089 0.000 2.179 129 I HA -0.281 3.889 4.170 0.000 0.000 0.242 129 I C 2.188 178.337 176.117 0.053 0.000 1.088 129 I CA 1.454 62.802 61.300 0.079 0.000 1.357 129 I CB -0.176 37.875 38.000 0.084 0.000 1.051 129 I HN 0.106 nan 8.210 nan 0.000 0.409 130 K N 0.798 121.226 120.400 0.047 0.000 2.057 130 K HA -0.109 4.211 4.320 0.000 0.000 0.207 130 K C 2.186 178.802 176.600 0.027 0.000 1.049 130 K CA 1.501 57.808 56.287 0.033 0.000 0.931 130 K CB -0.270 32.247 32.500 0.028 0.000 0.714 130 K HN 0.288 nan 8.250 nan 0.000 0.440 131 A N 0.990 123.826 122.820 0.027 0.000 2.067 131 A HA -0.103 4.217 4.320 0.000 0.000 0.219 131 A C 1.897 179.497 177.584 0.027 0.000 1.158 131 A CA 1.863 53.913 52.037 0.020 0.000 0.661 131 A CB -0.413 18.596 19.000 0.015 0.000 0.801 131 A HN 0.463 nan 8.150 nan 0.000 0.452 132 T N -4.946 109.629 114.554 0.035 0.000 3.091 132 T HA 0.170 4.520 4.350 0.000 0.000 0.277 132 T C 0.174 174.896 174.700 0.035 0.000 0.996 132 T CA 0.224 62.347 62.100 0.038 0.000 0.897 132 T CB -0.333 68.563 68.868 0.047 0.000 1.109 132 T HN 0.408 nan 8.240 nan 0.000 0.534 133 N N 1.703 120.422 118.700 0.032 0.000 2.756 133 N HA -0.177 4.563 4.740 0.000 0.000 0.248 133 N C 1.101 176.629 175.510 0.030 0.000 1.062 133 N CA 0.932 53.999 53.050 0.028 0.000 0.696 133 N CB -1.763 36.738 38.487 0.022 0.000 0.946 133 N HN 1.107 nan 8.380 nan 0.000 0.548 134 G N -0.717 108.105 108.800 0.038 0.000 2.168 134 G HA2 -0.418 3.542 3.960 0.000 0.000 0.263 134 G HA3 -0.418 3.542 3.960 0.000 0.000 0.263 134 G C 1.015 175.943 174.900 0.046 0.000 0.977 134 G CA 1.175 46.300 45.100 0.041 0.000 0.659 134 G HN 0.560 nan 8.290 nan 0.000 0.533 135 K N -0.184 120.245 120.400 0.048 0.000 2.155 135 K HA 0.053 4.373 4.320 0.000 0.000 0.203 135 K C 0.573 177.215 176.600 0.071 0.000 1.052 135 K CA 0.824 57.142 56.287 0.051 0.000 0.948 135 K CB 0.020 32.547 32.500 0.046 0.000 0.728 135 K HN 0.382 nan 8.250 nan 0.000 0.448 136 D N 0.293 120.744 120.400 0.085 0.000 2.350 136 D HA 0.099 4.739 4.640 0.000 0.000 0.249 136 D C 0.570 176.965 176.300 0.158 0.000 1.119 136 D CA 0.271 54.337 54.000 0.110 0.000 0.886 136 D CB 1.029 41.887 40.800 0.097 0.000 1.195 136 D HN 0.028 nan 8.370 nan 0.000 0.437 137 R N 0.492 121.107 120.500 0.193 0.000 2.541 137 R HA 0.230 4.570 4.340 0.000 0.000 0.332 137 R C -0.599 175.949 176.300 0.413 0.000 0.951 137 R CA -0.176 56.081 56.100 0.263 0.000 1.136 137 R CB 1.033 31.439 30.300 0.176 0.000 1.449 137 R HN 0.123 nan 8.270 nan 0.000 0.531 138 V N 2.354 122.460 119.914 0.320 0.000 2.735 138 V HA 0.454 4.574 4.120 0.000 0.000 0.310 138 V C -0.697 175.472 176.094 0.125 0.000 1.061 138 V CA -0.823 61.671 62.300 0.324 0.000 0.913 138 V CB 2.840 34.806 31.823 0.239 0.000 1.005 138 V HN 0.042 nan 8.190 nan 0.000 0.428 139 I N 4.771 125.419 120.570 0.131 0.000 2.418 139 I HA 0.519 4.689 4.170 0.000 0.000 0.287 139 I C -0.384 175.829 176.117 0.161 0.000 1.008 139 I CA -0.300 61.004 61.300 0.006 0.000 1.104 139 I CB 1.629 39.524 38.000 -0.175 0.000 1.264 139 I HN 0.661 nan 8.210 nan 0.000 0.438 140 M N 6.704 126.320 119.600 0.027 0.000 2.393 140 M HA 0.433 4.913 4.480 0.000 0.000 0.316 140 M C -1.644 174.491 176.300 -0.276 0.000 1.087 140 M CA -0.492 54.825 55.300 0.028 0.000 0.937 140 M CB 2.165 34.807 32.600 0.070 0.000 1.668 140 M HN 0.652 nan 8.290 nan 0.000 0.438 141 H N 4.541 123.339 119.070 -0.454 0.000 2.538 141 H HA 0.751 5.307 4.556 0.000 0.000 0.353 141 H C -1.524 173.556 175.328 -0.413 0.000 1.109 141 H CA -0.627 54.875 56.048 -0.910 0.000 1.192 141 H CB 1.441 30.291 29.762 -1.519 0.000 1.555 141 H HN 0.969 nan 8.280 nan 0.000 0.518 142 C N 2.925 121.707 119.300 -0.864 0.000 3.318 142 C HA 0.424 4.884 4.460 0.000 0.000 0.322 142 C C -0.544 174.186 174.990 -0.433 0.000 1.398 142 C CA -0.930 57.687 59.018 -0.669 0.000 1.339 142 C CB 1.029 28.635 27.740 -0.224 0.000 1.668 142 C HN 1.037 nan 8.230 nan 0.000 0.462 143 H N 1.237 120.098 119.070 -0.348 0.000 2.588 143 H HA 0.471 5.027 4.556 0.000 0.000 0.223 143 H C 0.889 176.110 175.328 -0.179 0.000 1.804 143 H CA 0.080 56.025 56.048 -0.171 0.000 1.269 143 H CB 0.292 30.014 29.762 -0.066 0.000 1.670 143 H HN 0.918 nan 8.280 nan 0.000 0.539 144 A N 1.835 124.476 122.820 -0.298 0.000 2.505 144 A HA -0.019 4.301 4.320 0.000 0.000 0.271 144 A C 1.563 179.015 177.584 -0.220 0.000 1.112 144 A CA -0.147 51.510 52.037 -0.634 0.000 0.781 144 A CB -0.043 18.434 19.000 -0.871 0.000 1.059 144 A HN 0.633 nan 8.150 nan 0.000 0.508 145 T N 2.776 117.309 114.554 -0.035 0.000 2.570 145 T HA -0.220 4.130 4.350 0.000 0.000 0.266 145 T C 1.787 176.525 174.700 0.064 0.000 1.071 145 T CA 2.070 64.214 62.100 0.073 0.000 1.172 145 T CB -0.350 68.603 68.868 0.142 0.000 0.864 145 T HN 0.788 nan 8.240 nan 0.000 0.421 146 N N 0.906 119.638 118.700 0.054 0.000 2.188 146 N HA -0.019 4.721 4.740 0.000 0.000 0.184 146 N C 1.826 177.392 175.510 0.095 0.000 1.018 146 N CA 0.688 53.785 53.050 0.078 0.000 0.858 146 N CB -0.386 38.143 38.487 0.071 0.000 0.989 146 N HN 0.127 nan 8.380 nan 0.000 0.426 147 L N 1.894 123.136 121.223 0.031 0.000 2.012 147 L HA -0.078 4.263 4.340 0.000 0.000 0.210 147 L C 2.244 179.188 176.870 0.124 0.000 1.073 147 L CA 1.152 56.030 54.840 0.062 0.000 0.748 147 L CB -0.997 41.007 42.059 -0.092 0.000 0.891 147 L HN 0.128 nan 8.230 nan 0.000 0.431 148 I N -1.038 119.597 120.570 0.107 0.000 2.179 148 I HA -0.318 3.852 4.170 0.000 0.000 0.242 148 I C 2.575 178.922 176.117 0.383 0.000 1.088 148 I CA 1.212 62.636 61.300 0.208 0.000 1.357 148 I CB -0.524 37.597 38.000 0.202 0.000 1.051 148 I HN 0.228 nan 8.210 nan 0.000 0.409 149 A N 1.028 124.036 122.820 0.313 0.000 1.892 149 A HA -0.202 4.118 4.320 0.000 0.000 0.218 149 A C 2.297 180.116 177.584 0.392 0.000 1.188 149 A CA 1.588 53.822 52.037 0.328 0.000 0.631 149 A CB -1.010 18.089 19.000 0.165 0.000 0.822 149 A HN 0.416 nan 8.150 nan 0.000 0.447 150 L N 0.132 121.543 121.223 0.313 0.000 2.191 150 L HA -0.158 4.182 4.340 0.000 0.000 0.212 150 L C 2.773 179.862 176.870 0.366 0.000 1.103 150 L CA 1.660 56.672 54.840 0.286 0.000 0.769 150 L CB -0.911 41.289 42.059 0.236 0.000 0.908 150 L HN 0.684 nan 8.230 nan 0.000 0.438 151 T N -4.185 110.607 114.554 0.397 0.000 3.098 151 T HA -0.176 4.174 4.350 0.000 0.000 0.266 151 T C 1.196 175.990 174.700 0.156 0.000 1.145 151 T CA 0.828 63.054 62.100 0.210 0.000 1.092 151 T CB -0.390 68.383 68.868 -0.158 0.000 0.908 151 T HN 0.309 nan 8.240 nan 0.000 0.526 152 Y N -0.583 119.907 120.300 0.316 0.000 2.457 152 Y HA 0.544 5.094 4.550 0.000 0.000 0.263 152 Y C 1.963 177.952 175.900 0.149 0.000 1.164 152 Y CA -0.509 57.772 58.100 0.301 0.000 1.274 152 Y CB 0.661 39.232 38.460 0.184 0.000 1.097 152 Y HN 0.173 nan 8.280 nan 0.000 0.523 153 V N -1.228 118.819 119.914 0.221 0.000 3.368 153 V HA 0.185 4.305 4.120 0.000 0.000 0.255 153 V C 0.198 176.262 176.094 -0.051 0.000 1.466 153 V CA 0.077 62.418 62.300 0.067 0.000 1.095 153 V CB 0.731 32.588 31.823 0.057 0.000 0.899 153 V HN -0.031 nan 8.190 nan 0.000 0.440 154 L N 0.568 121.755 121.223 -0.060 0.000 2.358 154 L HA 0.478 4.818 4.340 0.000 0.000 0.268 154 L C 0.373 177.227 176.870 -0.028 0.000 1.032 154 L CA -0.348 54.389 54.840 -0.170 0.000 0.805 154 L CB 1.430 43.209 42.059 -0.466 0.000 1.253 154 L HN 0.144 nan 8.230 nan 0.000 0.452 155 E N 1.308 121.484 120.200 -0.039 0.000 2.366 155 E HA -0.030 4.320 4.350 0.000 0.000 0.266 155 E C -0.362 176.310 176.600 0.120 0.000 1.015 155 E CA -0.022 56.395 56.400 0.027 0.000 0.906 155 E CB 0.294 29.993 29.700 -0.001 0.000 0.979 155 E HN 0.465 nan 8.360 nan 0.000 0.443 156 N N 4.628 123.392 118.700 0.107 0.000 2.892 156 N HA -0.016 4.724 4.740 0.000 0.000 0.300 156 N C -1.167 174.364 175.510 0.035 0.000 1.211 156 N CA 0.006 53.110 53.050 0.090 0.000 1.158 156 N CB 0.184 38.650 38.487 -0.036 0.000 1.455 156 N HN 0.370 nan 8.380 nan 0.000 0.524 157 D N -0.773 119.677 120.400 0.084 0.000 2.757 157 D HA 0.187 4.827 4.640 0.000 0.000 0.249 157 D C 0.903 177.208 176.300 0.009 0.000 1.168 157 D CA -0.618 53.395 54.000 0.021 0.000 0.870 157 D CB 1.325 42.137 40.800 0.020 0.000 1.411 157 D HN -0.077 nan 8.370 nan 0.000 0.525 158 T N 2.112 116.631 114.554 -0.060 0.000 2.624 158 T HA -0.246 4.104 4.350 0.000 0.000 0.268 158 T C 1.827 176.474 174.700 -0.088 0.000 1.041 158 T CA 1.986 64.016 62.100 -0.117 0.000 1.159 158 T CB -0.310 68.475 68.868 -0.138 0.000 0.863 158 T HN 0.584 nan 8.240 nan 0.000 0.434 159 A N 0.828 123.616 122.820 -0.055 0.000 1.898 159 A HA -0.013 4.307 4.320 0.000 0.000 0.216 159 A C 2.669 180.206 177.584 -0.080 0.000 1.181 159 A CA 1.766 53.759 52.037 -0.073 0.000 0.620 159 A CB -0.936 18.046 19.000 -0.030 0.000 0.819 159 A HN 0.485 nan 8.150 nan 0.000 0.442 160 V N -2.830 117.067 119.914 -0.028 0.000 2.591 160 V HA -0.065 4.055 4.120 0.000 0.000 0.249 160 V C 2.091 178.157 176.094 -0.047 0.000 1.053 160 V CA 1.893 64.170 62.300 -0.039 0.000 1.068 160 V CB -0.729 31.073 31.823 -0.036 0.000 0.689 160 V HN 0.354 nan 8.190 nan 0.000 0.462 161 F N 2.093 121.969 119.950 -0.123 0.000 2.113 161 F HA -0.063 4.464 4.527 0.000 0.000 0.297 161 F C 2.598 178.290 175.800 -0.181 0.000 1.103 161 F CA 2.474 60.400 58.000 -0.123 0.000 1.248 161 F CB -0.712 38.207 39.000 -0.134 0.000 0.999 161 F HN 0.164 nan 8.300 nan 0.000 0.475 162 T N -0.328 114.181 114.554 -0.076 0.000 2.684 162 T HA -0.274 4.076 4.350 0.000 0.000 0.267 162 T C 1.971 176.313 174.700 -0.596 0.000 1.036 162 T CA 1.814 63.676 62.100 -0.397 0.000 1.148 162 T CB -0.316 68.181 68.868 -0.617 0.000 0.863 162 T HN 0.129 nan 8.240 nan 0.000 0.436 163 R N 0.867 121.129 120.500 -0.397 0.000 2.075 163 R HA -0.043 4.297 4.340 0.000 0.000 0.232 163 R C 2.426 178.713 176.300 -0.022 0.000 1.126 163 R CA 1.270 57.251 56.100 -0.198 0.000 0.963 163 R CB -0.385 29.893 30.300 -0.036 0.000 0.858 163 R HN 0.161 nan 8.270 nan 0.000 0.435 164 Q N 0.591 120.364 119.800 -0.045 0.000 2.050 164 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 164 Q C 2.210 178.247 176.000 0.062 0.000 0.980 164 Q CA 1.712 57.518 55.803 0.004 0.000 0.840 164 Q CB -0.331 28.361 28.738 -0.077 0.000 0.898 164 Q HN 0.427 nan 8.270 nan 0.000 0.424 165 L N -1.302 119.973 121.223 0.087 0.000 2.083 165 L HA -0.195 4.145 4.340 0.000 0.000 0.209 165 L C 2.224 179.281 176.870 0.311 0.000 1.083 165 L CA 0.896 55.874 54.840 0.230 0.000 0.752 165 L CB -0.528 41.748 42.059 0.362 0.000 0.899 165 L HN 0.290 nan 8.230 nan 0.000 0.433 166 W N 0.896 122.261 121.300 0.109 0.000 2.363 166 W HA -0.142 4.518 4.660 0.000 0.000 0.296 166 W C 2.495 178.996 176.519 -0.029 0.000 1.212 166 W CA 0.884 58.209 57.345 -0.033 0.000 1.260 166 W CB -0.594 28.844 29.460 -0.037 0.000 1.131 166 W HN 0.275 nan 8.180 nan 0.000 0.530 167 E N -1.300 119.039 120.200 0.232 0.000 2.285 167 E HA -0.033 4.317 4.350 0.000 0.000 0.194 167 E C 2.336 178.977 176.600 0.069 0.000 0.997 167 E CA 0.880 57.355 56.400 0.125 0.000 0.845 167 E CB -0.530 29.229 29.700 0.098 0.000 0.782 167 E HN 0.182 nan 8.360 nan 0.000 0.491 168 G N 0.131 108.975 108.800 0.073 0.000 2.776 168 G HA2 -0.059 3.901 3.960 0.000 0.000 0.209 168 G HA3 -0.059 3.901 3.960 0.000 0.000 0.209 168 G C 0.290 175.211 174.900 0.036 0.000 1.145 168 G CA 0.133 45.253 45.100 0.033 0.000 0.791 168 G HN 0.021 nan 8.290 nan 0.000 0.530 169 S N -1.940 113.785 115.700 0.043 0.000 2.582 169 S HA 0.240 4.710 4.470 0.000 0.000 0.296 169 S C 0.849 175.436 174.600 -0.021 0.000 1.118 169 S CA -0.512 57.699 58.200 0.018 0.000 0.947 169 S CB 1.011 64.235 63.200 0.040 0.000 1.131 169 S HN 0.083 nan 8.310 nan 0.000 0.453 170 T N 2.481 117.012 114.554 -0.039 0.000 2.680 170 T HA -0.234 4.116 4.350 0.000 0.000 0.268 170 T C 1.871 176.475 174.700 -0.160 0.000 1.033 170 T CA 2.157 64.208 62.100 -0.082 0.000 1.152 170 T CB -0.291 68.538 68.868 -0.064 0.000 0.859 170 T HN 0.856 nan 8.240 nan 0.000 0.452 171 E N 0.361 120.465 120.200 -0.159 0.000 2.338 171 E HA -0.100 4.250 4.350 0.000 0.000 0.197 171 E C 2.110 178.525 176.600 -0.307 0.000 1.007 171 E CA 0.941 57.198 56.400 -0.239 0.000 0.849 171 E CB -0.789 28.820 29.700 -0.152 0.000 0.774 171 E HN 0.504 nan 8.360 nan 0.000 0.506 172 C N 1.250 120.372 119.300 -0.297 0.000 2.425 172 C HA -0.102 4.358 4.460 0.000 0.000 0.277 172 C C 2.479 176.961 174.990 -0.847 0.000 1.280 172 C CA 0.365 59.035 59.018 -0.579 0.000 1.744 172 C CB -1.076 26.452 27.740 -0.354 0.000 1.989 172 C HN 0.543 nan 8.230 nan 0.000 0.491 173 L N 1.275 122.047 121.223 -0.751 0.000 2.012 173 L HA -0.119 4.221 4.340 0.000 0.000 0.210 173 L C 2.461 178.969 176.870 -0.603 0.000 1.073 173 L CA 2.147 56.359 54.840 -1.046 0.000 0.748 173 L CB -1.162 40.301 42.059 -0.994 0.000 0.891 173 L HN 0.248 nan 8.230 nan 0.000 0.431 174 V N -0.895 118.726 119.914 -0.488 0.000 2.358 174 V HA -0.217 3.903 4.120 0.000 0.000 0.246 174 V C 2.678 178.637 176.094 -0.226 0.000 1.047 174 V CA 1.422 63.502 62.300 -0.367 0.000 1.035 174 V CB -0.532 30.957 31.823 -0.557 0.000 0.658 174 V HN 0.280 nan 8.190 nan 0.000 0.452 175 V N -0.057 119.718 119.914 -0.232 0.000 2.488 175 V HA -0.052 4.068 4.120 0.000 0.000 0.246 175 V C 1.090 177.265 176.094 0.134 0.000 1.046 175 V CA 1.540 63.821 62.300 -0.032 0.000 1.053 175 V CB -0.522 31.328 31.823 0.045 0.000 0.679 175 V HN 0.718 nan 8.190 nan 0.000 0.458 176 F N -0.998 119.015 119.950 0.106 0.000 2.622 176 F HA 0.545 5.072 4.527 0.000 0.000 0.338 176 F C -1.901 174.092 175.800 0.321 0.000 1.334 176 F CA -2.730 55.384 58.000 0.189 0.000 1.179 176 F CB 0.088 39.201 39.000 0.188 0.000 1.471 176 F HN -0.057 nan 8.300 nan 0.000 0.576 177 P HA -0.140 nan 4.420 nan 0.000 0.220 177 P C 0.419 177.977 177.300 0.429 0.000 1.148 177 P CA 1.296 64.512 63.100 0.192 0.000 0.803 177 P CB 0.382 32.098 31.700 0.027 0.000 0.782 178 D N -0.335 120.291 120.400 0.377 0.000 2.349 178 D HA 0.159 4.799 4.640 0.000 0.000 0.224 178 D C 1.450 178.048 176.300 0.497 0.000 1.029 178 D CA 0.913 55.123 54.000 0.350 0.000 0.879 178 D CB -0.137 40.787 40.800 0.206 0.000 0.906 178 D HN 0.183 nan 8.370 nan 0.000 0.528 179 G N 0.436 109.578 108.800 0.571 0.000 2.741 179 G HA2 -0.211 3.749 3.960 0.000 0.000 0.222 179 G HA3 -0.211 3.749 3.960 0.000 0.000 0.222 179 G C -0.413 174.564 174.900 0.127 0.000 1.364 179 G CA -0.229 45.076 45.100 0.343 0.000 0.866 179 G HN 0.572 nan 8.290 nan 0.000 0.555 180 V N 0.200 120.005 119.914 -0.181 0.000 2.487 180 V HA 0.863 4.983 4.120 0.000 0.000 0.298 180 V C 0.719 176.456 176.094 -0.595 0.000 1.028 180 V CA 0.700 62.782 62.300 -0.363 0.000 0.860 180 V CB 1.364 32.966 31.823 -0.369 0.000 0.991 180 V HN 2.322 nan 8.190 nan 0.000 0.427 181 G N 6.677 115.022 108.800 -0.757 0.000 2.415 181 G HA2 0.588 4.548 3.960 0.000 0.000 0.269 181 G HA3 0.588 4.548 3.960 0.000 0.000 0.269 181 G C -0.527 174.155 174.900 -0.362 0.000 1.209 181 G CA -0.624 44.088 45.100 -0.647 0.000 0.835 181 G HN 0.791 nan 8.290 nan 0.000 0.534 182 I N 2.056 122.451 120.570 -0.291 0.000 2.378 182 I HA 0.366 4.536 4.170 0.000 0.000 0.291 182 I C 0.153 176.162 176.117 -0.179 0.000 0.992 182 I CA -0.694 60.443 61.300 -0.272 0.000 1.154 182 I CB 1.286 39.107 38.000 -0.298 0.000 1.315 182 I HN 0.221 nan 8.210 nan 0.000 0.448 183 L N 6.622 127.748 121.223 -0.162 0.000 2.416 183 L HA 0.477 4.817 4.340 0.000 0.000 0.262 183 L C -1.940 174.823 176.870 -0.178 0.000 1.093 183 L CA -1.642 53.099 54.840 -0.166 0.000 0.801 183 L CB 1.114 43.043 42.059 -0.216 0.000 1.191 183 L HN 0.361 nan 8.230 nan 0.000 0.459 184 P HA -0.071 nan 4.420 nan 0.000 0.274 184 P C -0.931 176.304 177.300 -0.108 0.000 1.237 184 P CA -0.479 62.566 63.100 -0.092 0.000 0.793 184 P CB 0.398 32.070 31.700 -0.048 0.000 0.977 185 W N 3.172 124.350 121.300 -0.204 0.000 2.231 185 W HA 0.186 4.846 4.660 0.000 0.000 0.341 185 W C -0.551 175.856 176.519 -0.187 0.000 1.298 185 W CA 0.570 57.804 57.345 -0.184 0.000 1.266 185 W CB 0.106 29.573 29.460 0.010 0.000 1.172 185 W HN 0.229 nan 8.180 nan 0.000 0.568 186 M N 5.194 124.113 119.600 -1.135 0.000 2.575 186 M HA 0.259 4.739 4.480 0.000 0.000 0.284 186 M C -0.831 174.478 176.300 -1.652 0.000 1.253 186 M CA -1.368 53.306 55.300 -1.044 0.000 0.861 186 M CB 1.628 33.796 32.600 -0.721 0.000 1.733 186 M HN -0.053 nan 8.290 nan 0.000 0.462 187 V N 3.798 123.155 119.914 -0.928 0.000 2.529 187 V HA 0.158 4.278 4.120 0.000 0.000 0.292 187 V C -1.865 173.911 176.094 -0.531 0.000 1.028 187 V CA -0.743 61.195 62.300 -0.604 0.000 1.074 187 V CB 0.074 31.803 31.823 -0.157 0.000 0.958 187 V HN 0.599 nan 8.190 nan 0.000 0.481 188 P HA 0.281 nan 4.420 nan 0.000 0.276 188 P C 0.659 177.906 177.300 -0.089 0.000 1.252 188 P CA 0.545 63.498 63.100 -0.245 0.000 0.802 188 P CB 1.018 32.783 31.700 0.109 0.000 1.035 189 G N -0.379 108.412 108.800 -0.014 0.000 2.143 189 G HA2 -0.177 3.783 3.960 0.000 0.000 0.248 189 G HA3 -0.177 3.783 3.960 0.000 0.000 0.248 189 G C 0.248 175.136 174.900 -0.020 0.000 0.991 189 G CA 0.496 45.617 45.100 0.035 0.000 0.689 189 G HN 0.939 nan 8.290 nan 0.000 0.522 190 T N -3.515 110.989 114.554 -0.084 0.000 2.949 190 T HA 0.637 4.987 4.350 0.000 0.000 0.287 190 T C 0.728 175.378 174.700 -0.084 0.000 1.034 190 T CA 0.310 62.359 62.100 -0.085 0.000 1.018 190 T CB 1.875 70.668 68.868 -0.125 0.000 1.135 190 T HN -0.117 nan 8.240 nan 0.000 0.532 191 D N 0.099 120.460 120.400 -0.065 0.000 2.178 191 D HA -0.002 4.638 4.640 0.000 0.000 0.202 191 D C 1.755 178.002 176.300 -0.088 0.000 0.974 191 D CA 0.949 54.916 54.000 -0.056 0.000 0.841 191 D CB 0.052 40.831 40.800 -0.035 0.000 0.953 191 D HN 0.667 nan 8.370 nan 0.000 0.478 192 E N 0.489 120.621 120.200 -0.113 0.000 2.047 192 E HA -0.096 4.254 4.350 0.000 0.000 0.191 192 E C 2.008 178.488 176.600 -0.201 0.000 0.987 192 E CA 0.416 56.734 56.400 -0.137 0.000 0.799 192 E CB -0.205 29.414 29.700 -0.136 0.000 0.752 192 E HN 0.313 nan 8.360 nan 0.000 0.449 193 I N 0.329 120.729 120.570 -0.283 0.000 2.493 193 I HA -0.127 4.043 4.170 0.000 0.000 0.254 193 I C 1.958 177.900 176.117 -0.292 0.000 1.160 193 I CA 1.105 62.143 61.300 -0.437 0.000 1.445 193 I CB -0.207 37.346 38.000 -0.744 0.000 1.086 193 I HN 0.193 nan 8.210 nan 0.000 0.433 194 G N -0.124 108.571 108.800 -0.175 0.000 2.433 194 G HA2 -0.327 3.633 3.960 0.000 0.000 0.216 194 G HA3 -0.327 3.633 3.960 0.000 0.000 0.216 194 G C 1.466 176.304 174.900 -0.103 0.000 1.186 194 G CA 0.701 45.738 45.100 -0.106 0.000 0.779 194 G HN 0.346 nan 8.290 nan 0.000 0.543 195 Q N 0.165 119.909 119.800 -0.093 0.000 2.061 195 Q HA 0.034 4.374 4.340 0.000 0.000 0.204 195 Q C 2.874 178.821 176.000 -0.090 0.000 0.984 195 Q CA 1.958 57.717 55.803 -0.073 0.000 0.846 195 Q CB -0.420 28.278 28.738 -0.066 0.000 0.902 195 Q HN 0.442 nan 8.270 nan 0.000 0.421 196 A N -0.814 121.930 122.820 -0.127 0.000 1.933 196 A HA -0.180 4.140 4.320 0.000 0.000 0.218 196 A C 2.216 179.733 177.584 -0.112 0.000 1.175 196 A CA 1.900 53.860 52.037 -0.128 0.000 0.628 196 A CB -0.841 18.050 19.000 -0.182 0.000 0.814 196 A HN 0.420 nan 8.150 nan 0.000 0.444 197 T N 0.171 114.646 114.554 -0.131 0.000 2.737 197 T HA 0.039 4.389 4.350 0.000 0.000 0.265 197 T C 2.260 176.887 174.700 -0.122 0.000 1.038 197 T CA 1.421 63.442 62.100 -0.133 0.000 1.144 197 T CB -0.435 68.288 68.868 -0.243 0.000 0.866 197 T HN 0.582 nan 8.240 nan 0.000 0.434 198 A N 1.291 124.050 122.820 -0.103 0.000 1.940 198 A HA -0.174 4.146 4.320 0.000 0.000 0.219 198 A C 2.329 179.890 177.584 -0.037 0.000 1.176 198 A CA 1.407 53.408 52.037 -0.060 0.000 0.631 198 A CB -0.624 18.358 19.000 -0.031 0.000 0.814 198 A HN 0.405 nan 8.150 nan 0.000 0.446 199 Q N -0.773 119.003 119.800 -0.040 0.000 2.050 199 Q HA -0.174 4.167 4.340 0.000 0.000 0.202 199 Q C 1.926 177.919 176.000 -0.012 0.000 0.980 199 Q CA 1.501 57.288 55.803 -0.027 0.000 0.840 199 Q CB -0.179 28.538 28.738 -0.035 0.000 0.898 199 Q HN 0.660 nan 8.270 nan 0.000 0.424 200 E N -0.065 120.133 120.200 -0.003 0.000 2.153 200 E HA -0.126 4.224 4.350 0.000 0.000 0.194 200 E C 1.823 178.472 176.600 0.083 0.000 0.988 200 E CA 0.594 57.035 56.400 0.069 0.000 0.811 200 E CB -0.037 29.690 29.700 0.044 0.000 0.746 200 E HN 0.334 nan 8.360 nan 0.000 0.466 201 M N 0.580 120.188 119.600 0.013 0.000 2.539 201 M HA -0.119 4.361 4.480 0.000 0.000 0.261 201 M C 1.700 177.995 176.300 -0.009 0.000 1.069 201 M CA 1.165 56.468 55.300 0.005 0.000 1.081 201 M CB -0.571 32.015 32.600 -0.023 0.000 1.412 201 M HN 0.112 nan 8.290 nan 0.000 0.482 202 Q N -0.481 119.303 119.800 -0.027 0.000 2.311 202 Q HA -0.095 4.245 4.340 0.000 0.000 0.203 202 Q C 1.321 177.264 176.000 -0.096 0.000 0.954 202 Q CA 0.921 56.699 55.803 -0.042 0.000 0.885 202 Q CB 0.176 28.892 28.738 -0.036 0.000 0.963 202 Q HN 0.472 nan 8.270 nan 0.000 0.471 203 K N -1.001 119.285 120.400 -0.189 0.000 2.402 203 K HA 0.174 4.494 4.320 0.000 0.000 0.203 203 K C -0.519 175.723 176.600 -0.597 0.000 1.077 203 K CA 0.106 56.145 56.287 -0.413 0.000 1.051 203 K CB 0.882 33.028 32.500 -0.591 0.000 0.907 203 K HN 0.142 nan 8.250 nan 0.000 0.554 204 H N -1.746 117.332 119.070 0.013 0.000 2.980 204 H HA 0.140 4.696 4.556 0.000 0.000 0.367 204 H C 0.278 175.611 175.328 0.009 0.000 1.206 204 H CA -0.708 55.353 56.048 0.021 0.000 1.126 204 H CB 1.929 31.685 29.762 -0.010 0.000 1.838 204 H HN -0.071 nan 8.280 nan 0.000 0.552 205 S N 0.674 116.466 115.700 0.153 0.000 2.535 205 S HA 0.196 4.666 4.470 0.000 0.000 0.214 205 S C -0.029 174.580 174.600 0.015 0.000 0.980 205 S CA -0.009 58.236 58.200 0.076 0.000 0.907 205 S CB 0.351 63.606 63.200 0.092 0.000 0.790 205 S HN 0.187 nan 8.310 nan 0.000 0.510 206 L N 2.217 123.429 121.223 -0.019 0.000 2.362 206 L HA 0.684 5.024 4.340 0.000 0.000 0.275 206 L C -1.022 175.756 176.870 -0.154 0.000 0.998 206 L CA -0.960 53.795 54.840 -0.142 0.000 0.820 206 L CB 1.893 43.771 42.059 -0.302 0.000 1.270 206 L HN 0.081 nan 8.230 nan 0.000 0.415 207 V N 5.018 124.835 119.914 -0.163 0.000 2.638 207 V HA 0.516 4.636 4.120 0.000 0.000 0.306 207 V C -0.201 175.764 176.094 -0.216 0.000 1.052 207 V CA -0.685 61.507 62.300 -0.181 0.000 0.885 207 V CB 2.281 34.022 31.823 -0.137 0.000 0.999 207 V HN 0.508 nan 8.190 nan 0.000 0.424 208 L N 3.352 124.430 121.223 -0.243 0.000 2.322 208 L HA 0.532 4.872 4.340 0.000 0.000 0.279 208 L C -1.212 175.647 176.870 -0.018 0.000 1.036 208 L CA -0.378 54.316 54.840 -0.242 0.000 0.807 208 L CB 1.781 43.558 42.059 -0.470 0.000 1.226 208 L HN 0.594 nan 8.230 nan 0.000 0.433 209 W N 3.582 124.721 121.300 -0.269 0.000 2.338 209 W HA 0.392 5.052 4.660 0.000 0.000 0.315 209 W C -2.189 174.170 176.519 -0.267 0.000 1.005 209 W CA -3.121 54.051 57.345 -0.289 0.000 1.380 209 W CB 0.434 29.705 29.460 -0.316 0.000 1.235 209 W HN 0.156 nan 8.180 nan 0.000 0.409 210 P HA -0.083 nan 4.420 nan 0.000 0.264 210 P C 0.045 177.079 177.300 -0.443 0.000 1.179 210 P CA 0.733 63.461 63.100 -0.620 0.000 0.763 210 P CB 0.127 31.177 31.700 -1.083 0.000 0.806 211 F N -1.784 118.140 119.950 -0.044 0.000 3.069 211 F HA -0.313 4.214 4.527 0.000 0.000 0.285 211 F C 1.058 177.005 175.800 0.245 0.000 0.827 211 F CA 0.952 58.973 58.000 0.034 0.000 1.108 211 F CB -2.209 36.800 39.000 0.015 0.000 1.252 211 F HN 0.613 nan 8.300 nan 0.000 0.483 212 H N -1.608 117.573 119.070 0.185 0.000 2.460 212 H HA 0.570 5.126 4.556 0.000 0.000 0.140 212 H C 1.211 176.539 175.328 0.001 0.000 1.101 212 H CA 0.360 56.480 56.048 0.120 0.000 1.101 212 H CB 1.264 31.186 29.762 0.267 0.000 0.893 212 H HN 0.214 nan 8.280 nan 0.000 0.286 213 G N 0.683 109.657 108.800 0.291 0.000 2.356 213 G HA2 0.354 4.314 3.960 0.000 0.000 0.281 213 G HA3 0.354 4.314 3.960 0.000 0.000 0.281 213 G C -1.980 172.890 174.900 -0.049 0.000 1.246 213 G CA 0.079 45.254 45.100 0.124 0.000 0.889 213 G HN 0.410 nan 8.290 nan 0.000 0.486 214 V N -0.733 119.089 119.914 -0.152 0.000 3.040 214 V HA 0.916 5.036 4.120 0.000 0.000 0.312 214 V C -1.670 174.271 176.094 -0.255 0.000 1.115 214 V CA -0.992 61.167 62.300 -0.234 0.000 0.998 214 V CB 1.997 33.634 31.823 -0.310 0.000 1.042 214 V HN 0.714 nan 8.190 nan 0.000 0.433 215 F N 2.277 121.974 119.950 -0.421 0.000 2.540 215 F HA 0.878 5.405 4.527 0.000 0.000 0.317 215 F C 0.547 176.177 175.800 -0.284 0.000 1.104 215 F CA -0.042 57.722 58.000 -0.394 0.000 0.913 215 F CB 2.416 41.096 39.000 -0.533 0.000 1.170 215 F HN 0.705 nan 8.300 nan 0.000 0.450 216 G N 0.739 109.479 108.800 -0.101 0.000 2.619 216 G HA2 0.564 4.524 3.960 0.000 0.000 0.296 216 G HA3 0.564 4.524 3.960 0.000 0.000 0.296 216 G C -1.764 173.121 174.900 -0.025 0.000 1.334 216 G CA -0.793 44.265 45.100 -0.070 0.000 0.934 216 G HN 0.606 nan 8.290 nan 0.000 0.476 217 S N -1.211 114.489 115.700 -0.001 0.000 2.548 217 S HA 0.929 5.399 4.470 0.000 0.000 0.286 217 S C -0.019 174.614 174.600 0.055 0.000 1.098 217 S CA 0.189 58.399 58.200 0.016 0.000 0.930 217 S CB 1.706 64.908 63.200 0.003 0.000 1.070 217 S HN 1.834 nan 8.310 nan 0.000 0.480 218 G N 2.303 111.152 108.800 0.081 0.000 2.506 218 G HA2 0.495 4.456 3.960 0.000 0.000 0.292 218 G HA3 0.495 4.456 3.960 0.000 0.000 0.292 218 G C -2.896 172.073 174.900 0.114 0.000 1.425 218 G CA -0.843 44.316 45.100 0.097 0.000 0.788 218 G HN 0.405 nan 8.290 nan 0.000 0.490 219 P HA 0.078 nan 4.420 nan 0.000 0.219 219 P C 0.958 178.328 177.300 0.116 0.000 1.150 219 P CA 1.582 64.741 63.100 0.099 0.000 0.814 219 P CB 0.176 31.920 31.700 0.075 0.000 0.787 220 T N -4.918 109.710 114.554 0.124 0.000 2.865 220 T HA 0.362 4.712 4.350 0.000 0.000 0.294 220 T C 0.775 175.579 174.700 0.173 0.000 1.119 220 T CA -0.836 61.351 62.100 0.144 0.000 1.007 220 T CB 0.792 69.721 68.868 0.102 0.000 1.225 220 T HN -0.314 nan 8.240 nan 0.000 0.515 221 L N 1.016 122.359 121.223 0.201 0.000 2.013 221 L HA -0.045 4.295 4.340 0.000 0.000 0.212 221 L C 2.192 179.179 176.870 0.195 0.000 1.073 221 L CA 1.952 56.914 54.840 0.203 0.000 0.753 221 L CB -1.394 40.784 42.059 0.198 0.000 0.890 221 L HN 0.775 nan 8.230 nan 0.000 0.432 222 D N -0.758 119.732 120.400 0.150 0.000 2.117 222 D HA -0.150 4.490 4.640 0.000 0.000 0.197 222 D C 2.128 178.543 176.300 0.191 0.000 0.987 222 D CA 0.952 55.036 54.000 0.139 0.000 0.829 222 D CB 0.098 40.947 40.800 0.081 0.000 0.961 222 D HN 0.446 nan 8.370 nan 0.000 0.460 223 E N 0.079 120.374 120.200 0.159 0.000 2.107 223 E HA -0.067 4.283 4.350 0.000 0.000 0.191 223 E C 2.043 178.745 176.600 0.169 0.000 0.982 223 E CA 0.826 57.318 56.400 0.152 0.000 0.809 223 E CB -0.350 29.421 29.700 0.119 0.000 0.756 223 E HN 0.265 nan 8.360 nan 0.000 0.459 224 T N 1.572 116.232 114.554 0.177 0.000 2.737 224 T HA -0.133 4.217 4.350 0.000 0.000 0.265 224 T C 1.648 176.462 174.700 0.190 0.000 1.038 224 T CA 1.038 63.231 62.100 0.155 0.000 1.144 224 T CB -0.526 68.433 68.868 0.151 0.000 0.866 224 T HN 0.149 nan 8.240 nan 0.000 0.434 225 F N 2.045 122.066 119.950 0.118 0.000 2.095 225 F HA -0.037 4.490 4.527 0.000 0.000 0.298 225 F C 2.460 178.360 175.800 0.166 0.000 1.104 225 F CA 1.422 59.518 58.000 0.160 0.000 1.232 225 F CB -0.664 38.431 39.000 0.158 0.000 0.987 225 F HN 0.202 nan 8.300 nan 0.000 0.475 226 G N 0.424 109.482 108.800 0.430 0.000 2.442 226 G HA2 -0.305 3.655 3.960 0.000 0.000 0.219 226 G HA3 -0.305 3.655 3.960 0.000 0.000 0.219 226 G C 1.522 176.525 174.900 0.171 0.000 1.141 226 G CA 1.035 46.315 45.100 0.300 0.000 0.763 226 G HN 0.451 nan 8.290 nan 0.000 0.554 227 L N 0.498 121.799 121.223 0.130 0.000 2.027 227 L HA 0.142 4.482 4.340 0.000 0.000 0.206 227 L C 2.619 179.484 176.870 -0.008 0.000 1.074 227 L CA 1.359 56.258 54.840 0.099 0.000 0.745 227 L CB -0.366 41.742 42.059 0.081 0.000 0.898 227 L HN 0.245 nan 8.230 nan 0.000 0.433 228 I N -0.296 120.210 120.570 -0.106 0.000 2.252 228 I HA -0.241 3.929 4.170 0.000 0.000 0.245 228 I C 2.158 178.123 176.117 -0.253 0.000 1.102 228 I CA 1.481 62.618 61.300 -0.271 0.000 1.385 228 I CB -0.478 37.286 38.000 -0.394 0.000 1.064 228 I HN 0.330 nan 8.210 nan 0.000 0.414 229 D N 0.570 120.903 120.400 -0.112 0.000 2.149 229 D HA -0.159 4.481 4.640 0.000 0.000 0.198 229 D C 2.100 178.463 176.300 0.105 0.000 0.990 229 D CA 1.500 55.559 54.000 0.098 0.000 0.839 229 D CB 0.044 40.990 40.800 0.243 0.000 0.948 229 D HN 0.192 nan 8.370 nan 0.000 0.460 230 T N -0.222 114.404 114.554 0.121 0.000 2.674 230 T HA -0.112 4.238 4.350 0.000 0.000 0.265 230 T C 1.970 176.798 174.700 0.214 0.000 1.039 230 T CA 1.745 63.958 62.100 0.189 0.000 1.150 230 T CB -0.577 68.449 68.868 0.263 0.000 0.864 230 T HN 0.237 nan 8.240 nan 0.000 0.427 231 A N 1.474 124.379 122.820 0.142 0.000 1.908 231 A HA -0.173 4.147 4.320 0.000 0.000 0.218 231 A C 2.199 179.779 177.584 -0.008 0.000 1.181 231 A CA 2.153 54.198 52.037 0.014 0.000 0.627 231 A CB -0.631 18.156 19.000 -0.355 0.000 0.818 231 A HN 0.517 nan 8.150 nan 0.000 0.445 232 E N -0.057 120.088 120.200 -0.091 0.000 2.208 232 E HA -0.160 4.190 4.350 0.000 0.000 0.193 232 E C 1.886 178.514 176.600 0.047 0.000 0.988 232 E CA 1.565 57.913 56.400 -0.088 0.000 0.828 232 E CB -0.120 29.408 29.700 -0.287 0.000 0.763 232 E HN 0.442 nan 8.360 nan 0.000 0.478 233 K N 0.015 120.472 120.400 0.094 0.000 2.057 233 K HA -0.001 4.319 4.320 0.000 0.000 0.206 233 K C 2.178 178.828 176.600 0.084 0.000 1.050 233 K CA 1.619 57.970 56.287 0.106 0.000 0.935 233 K CB -0.890 31.680 32.500 0.116 0.000 0.715 233 K HN 0.090 nan 8.250 nan 0.000 0.439 234 S N -0.450 115.313 115.700 0.104 0.000 2.368 234 S HA -0.073 4.397 4.470 0.000 0.000 0.225 234 S C 1.946 176.584 174.600 0.063 0.000 1.030 234 S CA 1.315 59.575 58.200 0.099 0.000 0.999 234 S CB -0.578 62.730 63.200 0.180 0.000 0.844 234 S HN 0.465 nan 8.310 nan 0.000 0.459 235 A N 0.925 123.789 122.820 0.072 0.000 1.902 235 A HA -0.182 4.138 4.320 0.000 0.000 0.217 235 A C 2.154 179.762 177.584 0.039 0.000 1.181 235 A CA 1.901 53.975 52.037 0.062 0.000 0.623 235 A CB -0.981 18.063 19.000 0.074 0.000 0.818 235 A HN 0.731 nan 8.150 nan 0.000 0.443 236 Q N -0.216 119.611 119.800 0.046 0.000 2.096 236 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 236 Q C 1.957 177.960 176.000 0.006 0.000 0.982 236 Q CA 2.029 57.857 55.803 0.041 0.000 0.850 236 Q CB -0.232 28.546 28.738 0.065 0.000 0.901 236 Q HN 0.432 nan 8.270 nan 0.000 0.422 237 V N 1.113 121.023 119.914 -0.006 0.000 2.295 237 V HA -0.294 3.826 4.120 0.000 0.000 0.246 237 V C 2.378 178.396 176.094 -0.127 0.000 1.049 237 V CA 1.661 63.934 62.300 -0.045 0.000 1.024 237 V CB -0.599 31.205 31.823 -0.031 0.000 0.648 237 V HN 0.390 nan 8.190 nan 0.000 0.447 238 L N -0.319 120.806 121.223 -0.164 0.000 2.012 238 L HA -0.184 4.156 4.340 0.000 0.000 0.210 238 L C 2.497 179.132 176.870 -0.391 0.000 1.073 238 L CA 1.304 55.900 54.840 -0.408 0.000 0.748 238 L CB -0.886 40.985 42.059 -0.314 0.000 0.891 238 L HN 0.191 nan 8.230 nan 0.000 0.431 239 V N -0.088 119.766 119.914 -0.101 0.000 2.392 239 V HA -0.303 3.817 4.120 0.000 0.000 0.249 239 V C 2.503 178.588 176.094 -0.015 0.000 1.059 239 V CA 1.825 64.135 62.300 0.017 0.000 1.051 239 V CB -0.570 31.291 31.823 0.064 0.000 0.658 239 V HN 0.427 nan 8.190 nan 0.000 0.455 240 K N -0.423 119.946 120.400 -0.052 0.000 2.025 240 K HA -0.100 4.220 4.320 0.000 0.000 0.207 240 K C 2.063 178.626 176.600 -0.061 0.000 1.049 240 K CA 1.289 57.554 56.287 -0.037 0.000 0.933 240 K CB -0.373 32.109 32.500 -0.031 0.000 0.714 240 K HN 0.316 nan 8.250 nan 0.000 0.438 241 V N 0.759 120.580 119.914 -0.155 0.000 2.295 241 V HA -0.271 3.849 4.120 0.000 0.000 0.246 241 V C 1.922 177.959 176.094 -0.095 0.000 1.049 241 V CA 1.704 63.901 62.300 -0.172 0.000 1.024 241 V CB -0.642 31.010 31.823 -0.285 0.000 0.648 241 V HN 0.309 nan 8.190 nan 0.000 0.447 242 Y N 0.287 120.587 120.300 0.000 0.000 2.224 242 Y HA -0.188 4.362 4.550 0.000 0.000 0.289 242 Y C 2.777 178.678 175.900 0.001 0.000 1.146 242 Y CA 0.988 59.086 58.100 -0.003 0.000 1.182 242 Y CB -0.330 38.126 38.460 -0.007 0.000 0.983 242 Y HN 0.194 nan 8.280 nan 0.000 0.524 243 S N -0.038 115.741 115.700 0.131 0.000 2.474 243 S HA -0.128 4.342 4.470 0.000 0.000 0.235 243 S C 1.534 176.166 174.600 0.053 0.000 0.997 243 S CA 1.005 59.251 58.200 0.076 0.000 0.949 243 S CB -0.236 62.994 63.200 0.050 0.000 0.766 243 S HN 0.446 nan 8.310 nan 0.000 0.517 244 M N 0.212 119.839 119.600 0.044 0.000 2.494 244 M HA 0.205 4.685 4.480 0.000 0.000 0.232 244 M C 1.447 177.771 176.300 0.040 0.000 1.137 244 M CA 0.322 55.640 55.300 0.030 0.000 1.012 244 M CB 0.519 33.126 32.600 0.012 0.000 1.567 244 M HN 0.479 nan 8.290 nan 0.000 0.486 245 G N 0.148 108.987 108.800 0.065 0.000 2.201 245 G HA2 -0.037 3.923 3.960 0.000 0.000 0.212 245 G HA3 -0.037 3.923 3.960 0.000 0.000 0.212 245 G C 0.365 175.320 174.900 0.091 0.000 0.994 245 G CA -0.352 44.786 45.100 0.063 0.000 0.644 245 G HN 0.887 nan 8.290 nan 0.000 0.508 246 G N -0.835 108.042 108.800 0.129 0.000 2.497 246 G HA2 0.296 4.256 3.960 0.000 0.000 0.686 246 G HA3 0.296 4.256 3.960 0.000 0.000 0.686 246 G C -0.122 174.837 174.900 0.098 0.000 1.288 246 G CA -0.126 45.084 45.100 0.183 0.000 0.899 246 G HN 0.998 nan 8.290 nan 0.000 0.608 247 M N 1.018 120.683 119.600 0.108 0.000 2.269 247 M HA 0.190 4.670 4.480 0.000 0.000 0.350 247 M C 1.636 177.961 176.300 0.043 0.000 1.429 247 M CA 0.597 55.928 55.300 0.052 0.000 1.063 247 M CB 0.866 33.502 32.600 0.060 0.000 1.841 247 M HN 0.709 nan 8.290 nan 0.000 0.455 248 K N 2.957 123.373 120.400 0.026 0.000 2.354 248 K HA 0.075 4.395 4.320 0.000 0.000 0.194 248 K C 0.033 176.645 176.600 0.020 0.000 1.045 248 K CA 0.474 56.775 56.287 0.023 0.000 1.026 248 K CB 0.703 33.214 32.500 0.019 0.000 0.866 248 K HN 0.734 nan 8.250 nan 0.000 0.530 249 Q N -0.134 119.677 119.800 0.018 0.000 2.534 249 Q HA 0.361 4.701 4.340 0.000 0.000 0.290 249 Q C -1.262 174.749 176.000 0.017 0.000 0.991 249 Q CA -0.752 55.061 55.803 0.018 0.000 0.783 249 Q CB 1.869 30.615 28.738 0.014 0.000 1.470 249 Q HN 0.016 nan 8.270 nan 0.000 0.406 250 T N -0.694 113.873 114.554 0.021 0.000 2.677 250 T HA 0.495 4.845 4.350 0.000 0.000 0.305 250 T C -1.146 173.570 174.700 0.027 0.000 1.569 250 T CA -0.703 61.411 62.100 0.023 0.000 0.984 250 T CB 0.995 69.883 68.868 0.033 0.000 1.629 250 T HN 0.554 nan 8.240 nan 0.000 0.494 251 I N 3.607 124.197 120.570 0.033 0.000 2.517 251 I HA 0.249 4.419 4.170 0.000 0.000 0.285 251 I C 1.214 177.358 176.117 0.045 0.000 1.106 251 I CA -0.178 61.141 61.300 0.033 0.000 1.402 251 I CB 0.891 38.910 38.000 0.032 0.000 1.399 251 I HN 0.664 nan 8.210 nan 0.000 0.535 252 S N 6.657 122.379 115.700 0.036 0.000 2.669 252 S HA 0.289 4.759 4.470 0.000 0.000 0.270 252 S C 1.191 175.820 174.600 0.048 0.000 1.225 252 S CA -0.667 57.558 58.200 0.042 0.000 0.991 252 S CB 1.660 64.878 63.200 0.030 0.000 0.987 252 S HN 0.715 nan 8.310 nan 0.000 0.552 253 R N 0.478 121.011 120.500 0.056 0.000 2.091 253 R HA -0.164 4.176 4.340 0.000 0.000 0.238 253 R C 2.230 178.553 176.300 0.037 0.000 1.136 253 R CA 1.998 58.135 56.100 0.062 0.000 0.959 253 R CB -0.628 29.710 30.300 0.064 0.000 0.856 253 R HN 0.956 nan 8.270 nan 0.000 0.437 254 E N 0.369 120.585 120.200 0.027 0.000 2.058 254 E HA -0.227 4.123 4.350 0.000 0.000 0.194 254 E C 1.676 178.280 176.600 0.007 0.000 0.997 254 E CA 1.680 58.089 56.400 0.016 0.000 0.801 254 E CB 0.057 29.766 29.700 0.015 0.000 0.746 254 E HN 0.460 nan 8.360 nan 0.000 0.450 255 E N 0.352 120.556 120.200 0.008 0.000 2.077 255 E HA -0.186 4.164 4.350 0.000 0.000 0.193 255 E C 2.329 178.916 176.600 -0.022 0.000 0.989 255 E CA 1.040 57.439 56.400 -0.002 0.000 0.800 255 E CB -0.101 29.601 29.700 0.004 0.000 0.746 255 E HN 0.304 nan 8.360 nan 0.000 0.452 256 L N 0.655 121.862 121.223 -0.027 0.000 2.043 256 L HA -0.240 4.100 4.340 0.000 0.000 0.212 256 L C 2.452 179.261 176.870 -0.102 0.000 1.075 256 L CA 1.120 55.906 54.840 -0.090 0.000 0.752 256 L CB -0.419 41.603 42.059 -0.062 0.000 0.891 256 L HN 0.173 nan 8.230 nan 0.000 0.432 257 I N -0.374 120.168 120.570 -0.046 0.000 2.252 257 I HA -0.261 3.909 4.170 0.000 0.000 0.245 257 I C 2.770 178.869 176.117 -0.031 0.000 1.102 257 I CA 1.131 62.409 61.300 -0.037 0.000 1.385 257 I CB -0.424 37.571 38.000 -0.009 0.000 1.064 257 I HN 0.190 nan 8.210 nan 0.000 0.414 258 A N 0.518 123.326 122.820 -0.019 0.000 1.933 258 A HA -0.212 4.108 4.320 0.000 0.000 0.218 258 A C 2.247 179.834 177.584 0.004 0.000 1.175 258 A CA 1.491 53.523 52.037 -0.009 0.000 0.628 258 A CB -0.772 18.226 19.000 -0.004 0.000 0.814 258 A HN 0.377 nan 8.150 nan 0.000 0.444 259 L N 0.066 121.292 121.223 0.004 0.000 2.017 259 L HA -0.038 4.302 4.340 0.000 0.000 0.208 259 L C 2.435 179.351 176.870 0.077 0.000 1.073 259 L CA 2.340 57.214 54.840 0.056 0.000 0.745 259 L CB -1.009 41.022 42.059 -0.047 0.000 0.894 259 L HN 0.306 nan 8.230 nan 0.000 0.432 260 G N -1.076 107.701 108.800 -0.038 0.000 2.422 260 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 260 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 260 G C 1.719 176.625 174.900 0.011 0.000 1.146 260 G CA 0.732 45.807 45.100 -0.042 0.000 0.769 260 G HN 0.353 nan 8.290 nan 0.000 0.547 261 K N -0.017 120.380 120.400 -0.005 0.000 2.002 261 K HA -0.095 4.225 4.320 0.000 0.000 0.209 261 K C 2.607 179.184 176.600 -0.040 0.000 1.048 261 K CA 1.307 57.583 56.287 -0.018 0.000 0.930 261 K CB -0.129 32.357 32.500 -0.024 0.000 0.714 261 K HN 0.165 nan 8.250 nan 0.000 0.438 262 R N 0.438 120.907 120.500 -0.051 0.000 2.120 262 R HA -0.099 4.241 4.340 0.000 0.000 0.234 262 R C 1.257 177.330 176.300 -0.380 0.000 1.123 262 R CA 1.468 57.436 56.100 -0.221 0.000 0.975 262 R CB -0.235 29.901 30.300 -0.272 0.000 0.866 262 R HN 0.076 nan 8.270 nan 0.000 0.446 263 F N -0.136 119.778 119.950 -0.060 0.000 2.641 263 F HA 0.374 4.901 4.527 0.000 0.000 0.302 263 F C 1.188 176.960 175.800 -0.047 0.000 1.098 263 F CA 0.258 58.225 58.000 -0.055 0.000 1.318 263 F CB 0.604 39.562 39.000 -0.070 0.000 1.035 263 F HN 0.231 nan 8.300 nan 0.000 0.551 264 G N 1.585 110.413 108.800 0.047 0.000 2.314 264 G HA2 -0.195 3.765 3.960 0.000 0.000 0.292 264 G HA3 -0.195 3.765 3.960 0.000 0.000 0.292 264 G C -0.518 174.405 174.900 0.039 0.000 1.059 264 G CA 0.221 45.336 45.100 0.024 0.000 0.982 264 G HN 0.250 nan 8.290 nan 0.000 0.505 265 V N -0.017 119.917 119.914 0.033 0.000 2.789 265 V HA 0.844 4.964 4.120 0.000 0.000 0.311 265 V C 0.378 176.468 176.094 -0.008 0.000 1.073 265 V CA 0.069 62.378 62.300 0.014 0.000 0.921 265 V CB 2.424 34.250 31.823 0.005 0.000 1.009 265 V HN 0.913 nan 8.190 nan 0.000 0.426 266 T N 5.706 120.265 114.554 0.008 0.000 2.853 266 T HA 0.558 4.908 4.350 0.000 0.000 0.317 266 T C -2.578 172.144 174.700 0.037 0.000 1.059 266 T CA -1.740 60.369 62.100 0.015 0.000 0.954 266 T CB 1.176 70.060 68.868 0.027 0.000 0.994 266 T HN 0.438 nan 8.240 nan 0.000 0.479 267 P HA 0.157 nan 4.420 nan 0.000 0.268 267 P C 0.037 177.501 177.300 0.275 0.000 1.204 267 P CA -0.734 62.395 63.100 0.048 0.000 0.768 267 P CB 0.305 31.901 31.700 -0.173 0.000 0.842 268 L N 2.967 124.483 121.223 0.487 0.000 2.700 268 L HA -0.021 4.319 4.340 0.000 0.000 0.276 268 L C 1.493 178.546 176.870 0.304 0.000 1.200 268 L CA 0.540 55.596 54.840 0.360 0.000 0.951 268 L CB -0.419 41.845 42.059 0.341 0.000 1.226 268 L HN 0.571 nan 8.230 nan 0.000 0.489 269 A N 3.353 126.283 122.820 0.183 0.000 1.883 269 A HA -0.214 4.106 4.320 0.000 0.000 0.217 269 A C 2.168 179.827 177.584 0.126 0.000 1.186 269 A CA 2.078 54.200 52.037 0.143 0.000 0.624 269 A CB -0.970 18.087 19.000 0.094 0.000 0.822 269 A HN 0.986 nan 8.150 nan 0.000 0.444 270 S N 0.376 116.135 115.700 0.097 0.000 2.383 270 S HA -0.048 4.422 4.470 0.000 0.000 0.229 270 S C 2.040 176.671 174.600 0.051 0.000 1.030 270 S CA 1.419 59.656 58.200 0.062 0.000 1.002 270 S CB -0.714 62.512 63.200 0.043 0.000 0.829 270 S HN 0.942 nan 8.310 nan 0.000 0.467 271 A N 1.285 124.127 122.820 0.035 0.000 2.014 271 A HA 0.310 4.630 4.320 0.000 0.000 0.218 271 A C 2.202 179.870 177.584 0.141 0.000 1.163 271 A CA 0.685 52.696 52.037 -0.044 0.000 0.652 271 A CB -0.580 18.156 19.000 -0.439 0.000 0.808 271 A HN 0.494 nan 8.150 nan 0.000 0.449 272 L N -0.880 120.511 121.223 0.281 0.000 2.156 272 L HA -0.119 4.221 4.340 0.000 0.000 0.208 272 L C 2.951 179.913 176.870 0.153 0.000 1.095 272 L CA 1.122 56.131 54.840 0.282 0.000 0.770 272 L CB -0.480 41.728 42.059 0.248 0.000 0.914 272 L HN 0.464 nan 8.230 nan 0.000 0.439 273 A N -0.136 122.753 122.820 0.114 0.000 1.972 273 A HA -0.116 4.204 4.320 0.000 0.000 0.219 273 A C 1.246 178.869 177.584 0.064 0.000 1.169 273 A CA 0.628 52.711 52.037 0.076 0.000 0.635 273 A CB -0.374 18.661 19.000 0.059 0.000 0.810 273 A HN 0.218 nan 8.150 nan 0.000 0.446 274 L N 0.000 121.260 121.223 0.062 0.000 2.949 274 L HA 0.000 4.340 4.340 0.000 0.000 0.249 274 L CA 0.000 54.868 54.840 0.046 0.000 0.813 274 L CB 0.000 42.080 42.059 0.035 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502