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 1fxj_1_A DATA FIRST_RESID 3 DATA SEQUENCE NNAMSVVILA AGKGTRMYSD LPKVLHTLAG KAMVQHVIDA ANELGAAHVH DATA SEQUENCE LVYGHGGDLL KQALKDDNLN WVLQAEQLGT GHAMQQAAPF FADDEDILML DATA SEQUENCE YGDVPLISVE TLQRLRDAKP QGGIGLLTVK LDDPTGYGRI TRENGKVTGI DATA SEQUENCE VEHKDATDEQ RQIQEINTGI LIANGADMKR WLAKLTNNNA QGEYYITDII DATA SEQUENCE ALAYQEGREI VAVHPQRLSE VEGVNNRLQL SRLERVYQSE QAEKLLLAGV DATA SEQUENCE MLRDPARFDL RGTLTHGRDV EIDTNVIIEG NVTLGHRVKI GTGCVIKNSV DATA SEQUENCE IGDDcEISPY TVVEDANLAA AcTIGPF 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.510 175.510 -0.000 0.000 1.280 3 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 3 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 4 N N -0.344 118.357 118.700 0.001 0.000 2.453 4 N HA 0.481 5.221 4.740 0.000 0.000 0.253 4 N C 0.198 175.708 175.510 0.000 0.000 1.252 4 N CA 0.072 53.123 53.050 0.002 0.000 0.917 4 N CB 0.503 38.992 38.487 0.003 0.000 1.117 4 N HN 0.808 nan 8.380 nan 0.000 0.442 5 A N 1.432 124.254 122.820 0.004 0.000 2.507 5 A HA 0.379 4.699 4.320 0.000 0.000 0.235 5 A C 0.079 177.665 177.584 0.004 0.000 1.070 5 A CA 0.356 52.396 52.037 0.006 0.000 0.768 5 A CB -0.254 18.757 19.000 0.018 0.000 1.011 5 A HN 0.761 nan 8.150 nan 0.000 0.502 6 M N 0.140 119.741 119.600 0.002 0.000 2.471 6 M HA 0.651 5.131 4.480 0.000 0.000 0.284 6 M C -0.871 175.428 176.300 -0.002 0.000 1.203 6 M CA -0.308 54.988 55.300 -0.007 0.000 0.915 6 M CB 1.731 34.318 32.600 -0.022 0.000 1.734 6 M HN 0.379 nan 8.290 nan 0.000 0.485 7 S N 0.920 116.617 115.700 -0.006 0.000 2.689 7 S HA 0.931 5.401 4.470 0.000 0.000 0.306 7 S C -1.145 173.430 174.600 -0.042 0.000 1.104 7 S CA -0.707 57.502 58.200 0.016 0.000 0.973 7 S CB 2.311 65.594 63.200 0.137 0.000 1.121 7 S HN 0.594 nan 8.310 nan 0.000 0.523 8 V N 1.661 121.558 119.914 -0.029 0.000 2.735 8 V HA 0.560 4.681 4.120 0.000 0.000 0.310 8 V C -0.942 175.157 176.094 0.009 0.000 1.061 8 V CA -0.625 61.647 62.300 -0.047 0.000 0.913 8 V CB 2.048 33.834 31.823 -0.063 0.000 1.005 8 V HN 0.635 nan 8.190 nan 0.000 0.428 9 V N 5.461 125.361 119.914 -0.023 0.000 2.417 9 V HA 0.526 4.646 4.120 0.000 0.000 0.291 9 V C -0.320 175.729 176.094 -0.074 0.000 1.024 9 V CA -0.390 61.921 62.300 0.019 0.000 0.861 9 V CB 1.722 33.559 31.823 0.024 0.000 0.985 9 V HN 0.656 nan 8.190 nan 0.000 0.436 10 I N 5.927 126.451 120.570 -0.076 0.000 2.354 10 I HA 0.375 4.545 4.170 0.000 0.000 0.286 10 I C -0.573 175.481 176.117 -0.106 0.000 1.007 10 I CA -0.438 60.795 61.300 -0.112 0.000 1.167 10 I CB 1.550 39.493 38.000 -0.096 0.000 1.320 10 I HN 0.401 nan 8.210 nan 0.000 0.458 11 L N 6.794 127.905 121.223 -0.186 0.000 2.283 11 L HA 0.443 4.783 4.340 0.000 0.000 0.287 11 L C 0.735 177.613 176.870 0.014 0.000 1.073 11 L CA 0.120 54.890 54.840 -0.116 0.000 0.822 11 L CB 0.951 42.852 42.059 -0.262 0.000 1.186 11 L HN 0.729 nan 8.230 nan 0.000 0.436 12 A N 2.680 125.540 122.820 0.067 0.000 2.663 12 A HA 0.589 4.909 4.320 0.000 0.000 0.273 12 A C 1.152 178.826 177.584 0.150 0.000 0.932 12 A CA 0.258 52.365 52.037 0.116 0.000 1.055 12 A CB 0.405 19.473 19.000 0.113 0.000 1.206 12 A HN 0.721 nan 8.150 nan 0.000 0.485 13 A N -0.234 122.664 122.820 0.131 0.000 2.132 13 A HA 0.476 4.796 4.320 0.000 0.000 0.213 13 A C 1.446 179.103 177.584 0.122 0.000 1.154 13 A CA 0.785 52.898 52.037 0.126 0.000 0.753 13 A CB -0.406 18.652 19.000 0.097 0.000 0.826 13 A HN 0.948 nan 8.150 nan 0.000 0.469 14 G N -0.786 108.083 108.800 0.116 0.000 2.614 14 G HA2 0.230 4.190 3.960 0.000 0.000 0.239 14 G HA3 0.230 4.190 3.960 0.000 0.000 0.239 14 G C 0.640 175.591 174.900 0.085 0.000 1.240 14 G CA 0.009 45.164 45.100 0.092 0.000 0.842 14 G HN 0.355 nan 8.290 nan 0.000 0.584 15 K N 0.069 120.506 120.400 0.061 0.000 2.228 15 K HA 0.122 4.442 4.320 0.000 0.000 0.202 15 K C 1.745 178.358 176.600 0.022 0.000 1.051 15 K CA 0.838 57.157 56.287 0.054 0.000 0.960 15 K CB -0.145 32.378 32.500 0.038 0.000 0.743 15 K HN 0.994 nan 8.250 nan 0.000 0.458 16 G N 0.982 109.776 108.800 -0.009 0.000 2.246 16 G HA2 -0.264 3.696 3.960 0.000 0.000 0.273 16 G HA3 -0.264 3.696 3.960 0.000 0.000 0.273 16 G C 0.546 175.370 174.900 -0.127 0.000 1.055 16 G CA 0.691 45.756 45.100 -0.059 0.000 0.851 16 G HN 0.340 nan 8.290 nan 0.000 0.500 17 T N -0.089 114.382 114.554 -0.138 0.000 2.720 17 T HA -0.112 4.238 4.350 0.000 0.000 0.268 17 T C 2.339 176.725 174.700 -0.523 0.000 1.037 17 T CA 1.618 63.578 62.100 -0.234 0.000 1.144 17 T CB -0.126 68.651 68.868 -0.152 0.000 0.864 17 T HN 0.582 nan 8.240 nan 0.000 0.444 18 R N 0.402 120.638 120.500 -0.440 0.000 2.339 18 R HA 0.190 4.530 4.340 0.000 0.000 0.199 18 R C 1.725 177.749 176.300 -0.461 0.000 1.018 18 R CA 0.341 56.098 56.100 -0.571 0.000 1.036 18 R CB -0.058 30.111 30.300 -0.218 0.000 0.899 18 R HN 0.307 nan 8.270 nan 0.000 0.473 19 M N -1.045 118.326 119.600 -0.380 0.000 2.514 19 M HA 0.035 4.515 4.480 0.000 0.000 0.258 19 M C -0.182 176.081 176.300 -0.062 0.000 1.119 19 M CA 0.352 55.522 55.300 -0.216 0.000 1.111 19 M CB -0.164 32.258 32.600 -0.296 0.000 1.390 19 M HN 0.097 nan 8.290 nan 0.000 0.475 20 Y N 0.557 120.853 120.300 -0.006 0.000 3.001 20 Y HA -0.237 4.313 4.550 0.000 0.000 0.207 20 Y C 0.604 176.530 175.900 0.044 0.000 1.231 20 Y CA 0.438 58.550 58.100 0.019 0.000 1.024 20 Y CB -1.831 36.639 38.460 0.016 0.000 1.267 20 Y HN 0.257 nan 8.280 nan 0.000 0.501 21 S N -0.954 114.822 115.700 0.127 0.000 2.595 21 S HA 0.520 4.990 4.470 0.000 0.000 0.281 21 S C 0.306 174.983 174.600 0.129 0.000 1.117 21 S CA -0.798 57.501 58.200 0.164 0.000 0.873 21 S CB 1.638 65.009 63.200 0.285 0.000 1.108 21 S HN 0.171 nan 8.310 nan 0.000 0.477 22 D N 1.165 121.629 120.400 0.107 0.000 2.350 22 D HA 0.187 4.827 4.640 0.000 0.000 0.213 22 D C -0.000 176.334 176.300 0.057 0.000 1.031 22 D CA 0.272 54.311 54.000 0.066 0.000 0.861 22 D CB 0.075 40.900 40.800 0.041 0.000 0.926 22 D HN 0.323 nan 8.370 nan 0.000 0.520 23 L N 1.358 122.637 121.223 0.094 0.000 2.275 23 L HA 0.404 4.744 4.340 0.000 0.000 0.288 23 L C -2.507 174.472 176.870 0.182 0.000 1.046 23 L CA -1.982 52.889 54.840 0.053 0.000 0.805 23 L CB 1.175 43.148 42.059 -0.142 0.000 1.193 23 L HN -0.323 nan 8.230 nan 0.000 0.426 24 P HA -0.056 nan 4.420 nan 0.000 0.260 24 P C 0.200 177.643 177.300 0.238 0.000 1.172 24 P CA 0.292 63.474 63.100 0.137 0.000 0.760 24 P CB 0.436 32.193 31.700 0.094 0.000 0.773 25 K N 3.993 124.492 120.400 0.165 0.000 2.077 25 K HA -0.229 4.091 4.320 0.000 0.000 0.213 25 K C 1.342 178.047 176.600 0.174 0.000 1.051 25 K CA 2.408 58.754 56.287 0.098 0.000 0.929 25 K CB -0.499 31.986 32.500 -0.024 0.000 0.715 25 K HN 0.350 nan 8.250 nan 0.000 0.451 26 V N -0.962 119.038 119.914 0.143 0.000 3.305 26 V HA -0.036 4.084 4.120 0.000 0.000 0.269 26 V C 1.737 177.912 176.094 0.134 0.000 1.157 26 V CA 1.087 63.463 62.300 0.126 0.000 1.157 26 V CB -0.431 31.456 31.823 0.106 0.000 0.772 26 V HN 0.242 nan 8.190 nan 0.000 0.498 27 L N -0.759 120.556 121.223 0.154 0.000 2.509 27 L HA 0.220 4.560 4.340 0.000 0.000 0.222 27 L C 1.234 178.148 176.870 0.073 0.000 1.123 27 L CA 0.017 54.910 54.840 0.089 0.000 0.856 27 L CB -0.481 41.602 42.059 0.039 0.000 0.985 27 L HN 0.416 nan 8.230 nan 0.000 0.456 28 H N 1.193 120.282 119.070 0.032 0.000 3.001 28 H HA 0.015 4.571 4.556 0.000 0.000 0.334 28 H C 0.458 175.807 175.328 0.034 0.000 1.034 28 H CA 0.363 56.428 56.048 0.028 0.000 1.420 28 H CB 0.755 30.532 29.762 0.024 0.000 1.405 28 H HN 0.104 nan 8.280 nan 0.000 0.593 29 T N 1.414 116.026 114.554 0.097 0.000 2.910 29 T HA 0.433 4.783 4.350 0.000 0.000 0.293 29 T C 0.105 174.856 174.700 0.085 0.000 1.015 29 T CA -1.003 61.146 62.100 0.082 0.000 1.094 29 T CB 1.159 70.051 68.868 0.040 0.000 0.968 29 T HN 0.393 nan 8.240 nan 0.000 0.521 30 L N 2.668 123.952 121.223 0.102 0.000 2.372 30 L HA 0.568 4.908 4.340 0.000 0.000 0.274 30 L C 0.532 177.464 176.870 0.103 0.000 0.988 30 L CA -0.497 54.360 54.840 0.029 0.000 0.833 30 L CB 1.061 43.020 42.059 -0.167 0.000 1.236 30 L HN 1.216 nan 8.230 nan 0.000 0.410 31 A N 3.494 126.363 122.820 0.082 0.000 2.745 31 A HA -0.055 4.265 4.320 0.000 0.000 0.296 31 A C 1.383 179.026 177.584 0.099 0.000 1.500 31 A CA 1.283 53.397 52.037 0.128 0.000 0.766 31 A CB -2.170 16.973 19.000 0.237 0.000 1.030 31 A HN 2.207 nan 8.150 nan 0.000 0.489 32 G N -1.678 107.160 108.800 0.063 0.000 2.205 32 G HA2 -0.298 3.662 3.960 0.000 0.000 0.261 32 G HA3 -0.298 3.662 3.960 0.000 0.000 0.261 32 G C 0.113 175.016 174.900 0.006 0.000 0.980 32 G CA 1.547 46.664 45.100 0.029 0.000 0.632 32 G HN 1.797 nan 8.290 nan 0.000 0.533 33 K N 0.638 121.046 120.400 0.013 0.000 2.270 33 K HA 0.751 5.071 4.320 0.000 0.000 0.255 33 K C 0.628 177.239 176.600 0.018 0.000 0.936 33 K CA -0.219 56.021 56.287 -0.077 0.000 0.809 33 K CB 1.411 33.711 32.500 -0.332 0.000 1.131 33 K HN 0.733 nan 8.250 nan 0.000 0.427 34 A N 4.774 127.600 122.820 0.009 0.000 2.561 34 A HA -0.003 4.317 4.320 0.000 0.000 0.234 34 A C 1.384 179.058 177.584 0.151 0.000 1.055 34 A CA 0.159 52.236 52.037 0.067 0.000 0.756 34 A CB 0.013 19.036 19.000 0.039 0.000 0.986 34 A HN 1.052 nan 8.150 nan 0.000 0.505 35 M N 2.403 122.102 119.600 0.165 0.000 2.089 35 M HA -0.190 4.290 4.480 0.000 0.000 0.257 35 M C 2.027 178.410 176.300 0.139 0.000 1.071 35 M CA 2.273 57.668 55.300 0.158 0.000 1.096 35 M CB -0.653 31.996 32.600 0.081 0.000 1.330 35 M HN 0.691 nan 8.290 nan 0.000 0.403 36 V N -0.001 119.970 119.914 0.095 0.000 2.490 36 V HA -0.279 3.841 4.120 0.000 0.000 0.250 36 V C 2.278 178.396 176.094 0.040 0.000 1.061 36 V CA 2.244 64.580 62.300 0.061 0.000 1.064 36 V CB -0.388 31.464 31.823 0.047 0.000 0.670 36 V HN 0.528 nan 8.190 nan 0.000 0.461 37 Q N -0.597 119.219 119.800 0.028 0.000 2.124 37 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 37 Q C 2.087 178.059 176.000 -0.048 0.000 0.977 37 Q CA 2.080 57.864 55.803 -0.031 0.000 0.850 37 Q CB -0.456 28.236 28.738 -0.076 0.000 0.901 37 Q HN 0.800 nan 8.270 nan 0.000 0.429 38 H N -1.062 117.989 119.070 -0.031 0.000 2.319 38 H HA -0.097 4.459 4.556 0.000 0.000 0.299 38 H C 1.986 177.296 175.328 -0.029 0.000 1.092 38 H CA 1.876 57.899 56.048 -0.042 0.000 1.302 38 H CB 0.011 29.728 29.762 -0.074 0.000 1.373 38 H HN 0.181 nan 8.280 nan 0.000 0.497 39 V N 1.162 121.143 119.914 0.112 0.000 2.358 39 V HA -0.211 3.909 4.120 0.000 0.000 0.246 39 V C 2.687 178.787 176.094 0.010 0.000 1.047 39 V CA 1.390 63.721 62.300 0.052 0.000 1.035 39 V CB -0.500 31.347 31.823 0.041 0.000 0.658 39 V HN 0.270 nan 8.190 nan 0.000 0.452 40 I N 0.335 120.900 120.570 -0.009 0.000 2.286 40 I HA -0.226 3.944 4.170 0.000 0.000 0.248 40 I C 2.232 178.328 176.117 -0.034 0.000 1.115 40 I CA 1.525 62.801 61.300 -0.040 0.000 1.392 40 I CB -0.450 37.519 38.000 -0.053 0.000 1.065 40 I HN 0.329 nan 8.210 nan 0.000 0.418 41 D N 1.003 121.388 120.400 -0.025 0.000 2.144 41 D HA -0.111 4.529 4.640 0.000 0.000 0.200 41 D C 2.268 178.564 176.300 -0.007 0.000 0.978 41 D CA 1.438 55.424 54.000 -0.024 0.000 0.833 41 D CB -0.150 40.631 40.800 -0.033 0.000 0.961 41 D HN 0.351 nan 8.370 nan 0.000 0.470 42 A N 1.217 124.043 122.820 0.011 0.000 1.898 42 A HA -0.002 4.318 4.320 0.000 0.000 0.216 42 A C 2.335 179.917 177.584 -0.003 0.000 1.181 42 A CA 1.968 54.015 52.037 0.016 0.000 0.620 42 A CB -0.634 18.385 19.000 0.032 0.000 0.819 42 A HN 0.224 nan 8.150 nan 0.000 0.442 43 A N 0.485 123.295 122.820 -0.016 0.000 1.883 43 A HA -0.224 4.096 4.320 0.000 0.000 0.217 43 A C 1.963 179.524 177.584 -0.038 0.000 1.186 43 A CA 1.834 53.852 52.037 -0.032 0.000 0.624 43 A CB -0.670 18.299 19.000 -0.051 0.000 0.822 43 A HN 0.547 nan 8.150 nan 0.000 0.444 44 N N -0.046 118.629 118.700 -0.041 0.000 2.120 44 N HA -0.125 4.615 4.740 0.000 0.000 0.188 44 N C 1.554 177.045 175.510 -0.031 0.000 1.024 44 N CA 1.278 54.302 53.050 -0.044 0.000 0.852 44 N CB -0.370 38.091 38.487 -0.044 0.000 1.003 44 N HN 0.488 nan 8.380 nan 0.000 0.424 45 E N 0.754 120.942 120.200 -0.019 0.000 2.204 45 E HA -0.066 4.284 4.350 0.000 0.000 0.195 45 E C 1.976 178.570 176.600 -0.011 0.000 0.990 45 E CA 0.319 56.713 56.400 -0.011 0.000 0.821 45 E CB -0.036 29.664 29.700 0.001 0.000 0.750 45 E HN 0.409 nan 8.360 nan 0.000 0.477 46 L N -0.827 120.388 121.223 -0.014 0.000 2.341 46 L HA 0.012 4.352 4.340 0.000 0.000 0.214 46 L C 1.427 178.285 176.870 -0.021 0.000 1.115 46 L CA 0.784 55.616 54.840 -0.014 0.000 0.820 46 L CB 0.106 42.156 42.059 -0.014 0.000 0.944 46 L HN 0.283 nan 8.230 nan 0.000 0.452 47 G N -0.540 108.242 108.800 -0.030 0.000 2.154 47 G HA2 -0.193 3.767 3.960 0.000 0.000 0.186 47 G HA3 -0.193 3.767 3.960 0.000 0.000 0.186 47 G C 0.400 175.271 174.900 -0.048 0.000 1.000 47 G CA -0.203 44.875 45.100 -0.036 0.000 0.664 47 G HN 0.444 nan 8.290 nan 0.000 0.513 48 A N 0.220 123.008 122.820 -0.053 0.000 2.591 48 A HA 0.548 4.868 4.320 0.000 0.000 0.244 48 A C 1.815 179.344 177.584 -0.092 0.000 1.031 48 A CA 1.382 53.382 52.037 -0.062 0.000 0.767 48 A CB 0.150 19.107 19.000 -0.071 0.000 0.942 48 A HN 1.913 nan 8.150 nan 0.000 0.514 49 A N 3.060 125.832 122.820 -0.080 0.000 1.929 49 A HA 0.102 4.422 4.320 0.000 0.000 0.216 49 A C 1.050 178.390 177.584 -0.406 0.000 1.176 49 A CA 1.172 53.101 52.037 -0.181 0.000 0.628 49 A CB -0.240 18.726 19.000 -0.056 0.000 0.816 49 A HN 0.902 nan 8.150 nan 0.000 0.444 50 H N -2.492 116.503 119.070 -0.124 0.000 2.928 50 H HA 0.558 5.114 4.556 0.000 0.000 0.371 50 H C -1.704 173.410 175.328 -0.357 0.000 1.186 50 H CA -0.683 55.212 56.048 -0.255 0.000 1.134 50 H CB 2.001 31.569 29.762 -0.324 0.000 1.824 50 H HN -0.027 nan 8.280 nan 0.000 0.554 51 V N 3.332 123.052 119.914 -0.323 0.000 2.419 51 V HA 0.124 4.244 4.120 0.000 0.000 0.287 51 V C -0.327 175.505 176.094 -0.436 0.000 1.017 51 V CA -0.742 61.374 62.300 -0.308 0.000 0.844 51 V CB 1.091 32.789 31.823 -0.208 0.000 1.011 51 V HN 0.668 nan 8.190 nan 0.000 0.429 52 H N 4.820 123.813 119.070 -0.128 0.000 2.527 52 H HA 0.476 5.032 4.556 0.000 0.000 0.321 52 H C -0.622 174.576 175.328 -0.217 0.000 1.087 52 H CA -0.532 55.406 56.048 -0.184 0.000 1.337 52 H CB 2.449 32.163 29.762 -0.081 0.000 1.440 52 H HN 0.420 nan 8.280 nan 0.000 0.490 53 L N 4.541 125.622 121.223 -0.237 0.000 2.298 53 L HA 0.254 4.594 4.340 0.000 0.000 0.284 53 L C -0.924 175.920 176.870 -0.045 0.000 1.013 53 L CA -0.630 54.057 54.840 -0.256 0.000 0.824 53 L CB 1.167 42.835 42.059 -0.651 0.000 1.221 53 L HN 0.294 nan 8.230 nan 0.000 0.418 54 V N 6.580 126.509 119.914 0.026 0.000 2.350 54 V HA 0.403 4.523 4.120 0.000 0.000 0.276 54 V C -0.569 175.615 176.094 0.150 0.000 1.028 54 V CA -0.479 61.860 62.300 0.066 0.000 0.860 54 V CB 0.526 32.355 31.823 0.010 0.000 0.990 54 V HN 0.705 nan 8.190 nan 0.000 0.453 55 Y N 2.542 122.902 120.300 0.100 0.000 2.524 55 Y HA 0.932 5.482 4.550 0.000 0.000 0.344 55 Y C 0.582 176.572 175.900 0.150 0.000 1.012 55 Y CA -0.538 57.647 58.100 0.142 0.000 1.068 55 Y CB 1.712 40.304 38.460 0.220 0.000 1.249 55 Y HN 0.585 nan 8.280 nan 0.000 0.468 56 G N 1.318 110.232 108.800 0.190 0.000 3.348 56 G HA2 0.081 4.041 3.960 0.000 0.000 0.180 56 G HA3 0.081 4.041 3.960 0.000 0.000 0.180 56 G C -0.573 174.519 174.900 0.319 0.000 1.915 56 G CA -0.331 44.853 45.100 0.140 0.000 0.937 56 G HN 0.846 nan 8.290 nan 0.000 0.564 57 H N -1.069 118.110 119.070 0.183 0.000 2.437 57 H HA 0.402 4.958 4.556 0.000 0.000 0.338 57 H C 1.344 176.808 175.328 0.226 0.000 1.495 57 H CA -0.136 56.035 56.048 0.205 0.000 1.453 57 H CB 0.951 30.786 29.762 0.122 0.000 1.707 57 H HN 0.792 nan 8.280 nan 0.000 0.655 58 G N -0.587 108.116 108.800 -0.161 0.000 2.136 58 G HA2 -0.269 3.691 3.960 0.000 0.000 0.242 58 G HA3 -0.269 3.691 3.960 0.000 0.000 0.242 58 G C 1.132 175.979 174.900 -0.089 0.000 0.989 58 G CA 0.755 45.750 45.100 -0.176 0.000 0.682 58 G HN 0.913 nan 8.290 nan 0.000 0.522 59 G N 0.483 109.284 108.800 0.001 0.000 2.529 59 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 59 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 59 G C 1.332 176.032 174.900 -0.334 0.000 1.177 59 G CA 1.770 46.727 45.100 -0.238 0.000 0.773 59 G HN 0.508 nan 8.290 nan 0.000 0.573 60 D N 0.588 120.863 120.400 -0.207 0.000 2.084 60 D HA -0.085 4.555 4.640 0.000 0.000 0.194 60 D C 2.730 178.905 176.300 -0.208 0.000 0.990 60 D CA 0.715 54.589 54.000 -0.211 0.000 0.826 60 D CB -0.461 40.260 40.800 -0.132 0.000 0.971 60 D HN 0.313 nan 8.370 nan 0.000 0.453 61 L N 0.447 121.576 121.223 -0.158 0.000 2.042 61 L HA -0.186 4.154 4.340 0.000 0.000 0.210 61 L C 2.694 179.501 176.870 -0.106 0.000 1.076 61 L CA 0.765 55.537 54.840 -0.113 0.000 0.749 61 L CB -0.457 41.552 42.059 -0.083 0.000 0.893 61 L HN 0.029 nan 8.230 nan 0.000 0.432 62 L N -0.447 120.708 121.223 -0.113 0.000 1.994 62 L HA -0.228 4.112 4.340 0.000 0.000 0.208 62 L C 2.663 179.460 176.870 -0.120 0.000 1.071 62 L CA 1.472 56.302 54.840 -0.017 0.000 0.745 62 L CB -0.439 41.682 42.059 0.104 0.000 0.892 62 L HN 0.158 nan 8.230 nan 0.000 0.431 63 K N -0.491 119.570 120.400 -0.564 0.000 2.063 63 K HA -0.256 4.064 4.320 0.000 0.000 0.208 63 K C 2.192 178.597 176.600 -0.325 0.000 1.048 63 K CA 1.459 57.263 56.287 -0.806 0.000 0.928 63 K CB -0.146 31.780 32.500 -0.957 0.000 0.713 63 K HN 0.275 nan 8.250 nan 0.000 0.442 64 Q N 0.131 119.792 119.800 -0.231 0.000 2.020 64 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 64 Q C 2.041 177.998 176.000 -0.072 0.000 0.982 64 Q CA 1.723 57.446 55.803 -0.133 0.000 0.838 64 Q CB -0.110 28.559 28.738 -0.115 0.000 0.899 64 Q HN 0.373 nan 8.270 nan 0.000 0.423 65 A N -0.119 122.673 122.820 -0.047 0.000 1.969 65 A HA -0.083 4.237 4.320 0.000 0.000 0.218 65 A C 1.393 178.995 177.584 0.030 0.000 1.169 65 A CA 0.898 52.931 52.037 -0.007 0.000 0.635 65 A CB 0.025 19.026 19.000 0.002 0.000 0.810 65 A HN 0.369 nan 8.150 nan 0.000 0.445 66 L N 0.214 121.489 121.223 0.085 0.000 2.872 66 L HA 0.123 4.463 4.340 0.000 0.000 0.245 66 L C 1.938 178.894 176.870 0.144 0.000 1.211 66 L CA 0.647 55.575 54.840 0.146 0.000 1.013 66 L CB -0.258 41.968 42.059 0.278 0.000 1.326 66 L HN 0.600 nan 8.230 nan 0.000 0.525 67 K N -1.133 119.302 120.400 0.057 0.000 2.218 67 K HA -0.181 4.139 4.320 0.000 0.000 0.205 67 K C 0.404 177.028 176.600 0.041 0.000 1.046 67 K CA 1.631 57.936 56.287 0.029 0.000 0.933 67 K CB -0.062 32.424 32.500 -0.023 0.000 0.728 67 K HN 0.202 nan 8.250 nan 0.000 0.454 68 D N 1.371 121.790 120.400 0.032 0.000 2.336 68 D HA 0.042 4.682 4.640 0.000 0.000 0.229 68 D C -0.332 175.983 176.300 0.025 0.000 1.061 68 D CA 0.520 54.532 54.000 0.020 0.000 0.875 68 D CB 0.097 40.900 40.800 0.005 0.000 0.904 68 D HN 0.316 nan 8.370 nan 0.000 0.525 69 D N 0.524 120.955 120.400 0.051 0.000 2.269 69 D HA 0.178 4.818 4.640 0.000 0.000 0.244 69 D C -0.000 176.333 176.300 0.056 0.000 0.992 69 D CA -0.472 53.548 54.000 0.034 0.000 0.894 69 D CB 1.336 42.149 40.800 0.021 0.000 1.248 69 D HN -0.208 nan 8.370 nan 0.000 0.468 70 N N 1.972 120.680 118.700 0.013 0.000 2.918 70 N HA 0.245 4.985 4.740 0.000 0.000 0.247 70 N C -0.614 174.880 175.510 -0.027 0.000 1.117 70 N CA -0.094 52.968 53.050 0.020 0.000 1.005 70 N CB 0.775 39.259 38.487 -0.005 0.000 1.297 70 N HN 0.237 nan 8.380 nan 0.000 0.513 71 L N 1.140 122.359 121.223 -0.007 0.000 2.331 71 L HA 0.401 4.741 4.340 0.000 0.000 0.275 71 L C 0.549 177.286 176.870 -0.222 0.000 1.022 71 L CA -1.037 53.670 54.840 -0.222 0.000 0.812 71 L CB 1.345 43.103 42.059 -0.503 0.000 1.257 71 L HN 0.194 nan 8.230 nan 0.000 0.435 72 N N 1.523 120.028 118.700 -0.324 0.000 2.462 72 N HA 0.183 4.923 4.740 0.000 0.000 0.242 72 N C -1.411 173.919 175.510 -0.300 0.000 1.010 72 N CA -0.442 52.473 53.050 -0.225 0.000 0.939 72 N CB 0.395 38.720 38.487 -0.270 0.000 1.127 72 N HN 0.287 nan 8.380 nan 0.000 0.509 73 W N 3.514 124.798 121.300 -0.027 0.000 2.446 73 W HA 0.293 4.953 4.660 0.000 0.000 0.316 73 W C -0.221 176.377 176.519 0.131 0.000 1.376 73 W CA -0.568 56.842 57.345 0.108 0.000 1.300 73 W CB 0.553 30.082 29.460 0.114 0.000 1.351 73 W HN 0.090 nan 8.180 nan 0.000 0.530 74 V N 6.470 126.539 119.914 0.259 0.000 2.350 74 V HA 0.253 4.373 4.120 0.000 0.000 0.285 74 V C 0.037 176.081 176.094 -0.083 0.000 1.014 74 V CA -1.163 61.194 62.300 0.095 0.000 0.831 74 V CB 0.961 32.783 31.823 -0.000 0.000 1.000 74 V HN 0.446 nan 8.190 nan 0.000 0.433 75 L N 4.333 125.449 121.223 -0.179 0.000 2.371 75 L HA 0.449 4.789 4.340 0.000 0.000 0.272 75 L C 0.201 176.915 176.870 -0.260 0.000 1.124 75 L CA -0.032 54.490 54.840 -0.530 0.000 0.816 75 L CB 1.167 43.065 42.059 -0.268 0.000 1.129 75 L HN 0.679 nan 8.230 nan 0.000 0.448 76 Q N 3.446 123.091 119.800 -0.259 0.000 2.456 76 Q HA 0.260 4.600 4.340 0.000 0.000 0.252 76 Q C 0.502 176.485 176.000 -0.027 0.000 1.042 76 Q CA -0.159 55.607 55.803 -0.062 0.000 0.766 76 Q CB 1.787 30.523 28.738 -0.003 0.000 1.196 76 Q HN 0.954 nan 8.270 nan 0.000 0.504 77 A N 3.770 126.594 122.820 0.008 0.000 1.927 77 A HA -0.155 4.165 4.320 0.000 0.000 0.220 77 A C 0.574 178.160 177.584 0.003 0.000 1.185 77 A CA 1.516 53.554 52.037 0.003 0.000 0.639 77 A CB 0.135 19.147 19.000 0.020 0.000 0.820 77 A HN 0.644 nan 8.150 nan 0.000 0.451 78 E N -0.881 119.332 120.200 0.021 0.000 2.336 78 E HA 0.335 4.685 4.350 0.000 0.000 0.267 78 E C -0.926 175.673 176.600 -0.001 0.000 0.906 78 E CA -0.649 55.742 56.400 -0.014 0.000 0.781 78 E CB 0.651 30.315 29.700 -0.060 0.000 1.261 78 E HN 0.372 nan 8.360 nan 0.000 0.436 79 Q N 1.588 121.389 119.800 0.001 0.000 3.026 79 Q HA 0.198 4.538 4.340 0.000 0.000 0.258 79 Q C 0.390 176.400 176.000 0.015 0.000 1.388 79 Q CA 0.077 55.898 55.803 0.030 0.000 1.000 79 Q CB -0.262 28.498 28.738 0.037 0.000 1.634 79 Q HN 0.277 nan 8.270 nan 0.000 0.571 80 L N 0.118 121.336 121.223 -0.009 0.000 2.728 80 L HA 0.278 4.618 4.340 0.000 0.000 0.235 80 L C 0.850 177.810 176.870 0.151 0.000 1.197 80 L CA -0.327 54.497 54.840 -0.028 0.000 0.992 80 L CB -0.374 41.448 42.059 -0.395 0.000 1.263 80 L HN 0.598 nan 8.230 nan 0.000 0.484 81 G N -0.206 108.695 108.800 0.169 0.000 2.746 81 G HA2 -0.247 3.713 3.960 0.000 0.000 0.685 81 G HA3 -0.247 3.713 3.960 0.000 0.000 0.685 81 G C 0.398 175.434 174.900 0.226 0.000 1.350 81 G CA -0.254 44.971 45.100 0.208 0.000 0.837 81 G HN 0.083 nan 8.290 nan 0.000 0.564 82 T N 0.800 115.482 114.554 0.215 0.000 2.720 82 T HA -0.041 4.309 4.350 0.000 0.000 0.268 82 T C 2.675 177.478 174.700 0.172 0.000 1.037 82 T CA 2.728 64.944 62.100 0.193 0.000 1.144 82 T CB -0.646 68.359 68.868 0.228 0.000 0.864 82 T HN 1.530 nan 8.240 nan 0.000 0.444 83 G N 0.791 109.724 108.800 0.222 0.000 2.421 83 G HA2 -0.296 3.664 3.960 0.000 0.000 0.216 83 G HA3 -0.296 3.664 3.960 0.000 0.000 0.216 83 G C 1.372 176.324 174.900 0.087 0.000 1.171 83 G CA 0.877 46.094 45.100 0.196 0.000 0.775 83 G HN 0.575 nan 8.290 nan 0.000 0.543 84 H N 1.265 120.366 119.070 0.052 0.000 2.353 84 H HA -0.026 4.530 4.556 0.000 0.000 0.300 84 H C 2.777 178.074 175.328 -0.051 0.000 1.090 84 H CA 1.596 57.600 56.048 -0.073 0.000 1.327 84 H CB -0.175 29.613 29.762 0.042 0.000 1.383 84 H HN 0.292 nan 8.280 nan 0.000 0.508 85 A N 1.535 124.364 122.820 0.014 0.000 1.883 85 A HA -0.182 4.138 4.320 0.000 0.000 0.217 85 A C 2.563 180.098 177.584 -0.081 0.000 1.186 85 A CA 1.792 53.808 52.037 -0.034 0.000 0.624 85 A CB -0.576 18.456 19.000 0.053 0.000 0.822 85 A HN 0.365 nan 8.150 nan 0.000 0.444 86 M N -0.406 119.178 119.600 -0.026 0.000 2.202 86 M HA -0.198 4.282 4.480 0.000 0.000 0.262 86 M C 2.197 178.423 176.300 -0.123 0.000 1.063 86 M CA 1.491 56.794 55.300 0.006 0.000 1.097 86 M CB -1.405 31.249 32.600 0.091 0.000 1.382 86 M HN 0.560 nan 8.290 nan 0.000 0.413 87 Q N -0.361 119.307 119.800 -0.220 0.000 2.124 87 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 87 Q C 2.013 177.814 176.000 -0.333 0.000 0.977 87 Q CA 1.028 56.642 55.803 -0.314 0.000 0.850 87 Q CB -0.104 28.391 28.738 -0.406 0.000 0.901 87 Q HN 0.505 nan 8.270 nan 0.000 0.429 88 Q N -0.306 119.307 119.800 -0.312 0.000 2.224 88 Q HA -0.061 4.279 4.340 0.000 0.000 0.203 88 Q C 1.758 177.690 176.000 -0.113 0.000 0.970 88 Q CA 1.398 57.074 55.803 -0.213 0.000 0.865 88 Q CB -0.157 28.475 28.738 -0.177 0.000 0.922 88 Q HN 0.390 nan 8.270 nan 0.000 0.445 89 A N 0.519 123.246 122.820 -0.153 0.000 1.984 89 A HA 0.251 4.571 4.320 0.000 0.000 0.214 89 A C 2.305 179.551 177.584 -0.562 0.000 1.173 89 A CA 0.996 52.963 52.037 -0.117 0.000 0.673 89 A CB -0.409 18.603 19.000 0.019 0.000 0.830 89 A HN 0.282 nan 8.150 nan 0.000 0.453 90 A N 1.071 123.284 122.820 -1.011 0.000 1.940 90 A HA -0.172 4.148 4.320 0.000 0.000 0.221 90 A C 0.103 177.086 177.584 -1.002 0.000 1.190 90 A CA 2.302 53.365 52.037 -1.624 0.000 0.647 90 A CB -1.873 16.633 19.000 -0.824 0.000 0.821 90 A HN 0.437 nan 8.150 nan 0.000 0.457 91 P HA -0.120 nan 4.420 nan 0.000 0.221 91 P C 0.630 177.581 177.300 -0.582 0.000 1.145 91 P CA 0.979 63.742 63.100 -0.561 0.000 0.795 91 P CB -0.154 31.176 31.700 -0.617 0.000 0.775 92 F N -2.889 116.859 119.950 -0.336 0.000 2.776 92 F HA 0.192 4.719 4.527 0.000 0.000 0.300 92 F C 1.089 176.893 175.800 0.007 0.000 1.116 92 F CA -0.276 57.624 58.000 -0.167 0.000 1.375 92 F CB -0.513 38.375 39.000 -0.187 0.000 1.109 92 F HN -0.195 nan 8.300 nan 0.000 0.585 93 F N 0.978 120.884 119.950 -0.074 0.000 2.484 93 F HA 0.433 4.960 4.527 0.000 0.000 0.360 93 F C 0.878 176.657 175.800 -0.035 0.000 1.101 93 F CA -1.274 56.697 58.000 -0.048 0.000 1.251 93 F CB 0.428 39.385 39.000 -0.071 0.000 1.132 93 F HN -0.155 nan 8.300 nan 0.000 0.570 94 A N 2.336 125.268 122.820 0.186 0.000 2.304 94 A HA 0.165 4.485 4.320 0.000 0.000 0.271 94 A C 0.596 178.223 177.584 0.072 0.000 1.091 94 A CA -0.671 51.424 52.037 0.097 0.000 0.812 94 A CB 0.415 19.467 19.000 0.088 0.000 1.056 94 A HN 0.774 nan 8.150 nan 0.000 0.489 95 D N -0.009 120.410 120.400 0.032 0.000 2.347 95 D HA -0.049 4.591 4.640 0.000 0.000 0.213 95 D C 0.545 176.846 176.300 0.001 0.000 0.985 95 D CA 0.774 54.777 54.000 0.005 0.000 0.879 95 D CB 0.167 40.957 40.800 -0.017 0.000 0.919 95 D HN 0.577 nan 8.370 nan 0.000 0.526 96 D N 1.063 121.472 120.400 0.014 0.000 2.183 96 D HA -0.048 4.592 4.640 0.000 0.000 0.205 96 D C 1.085 177.392 176.300 0.011 0.000 0.962 96 D CA 0.462 54.469 54.000 0.012 0.000 0.849 96 D CB 0.388 41.200 40.800 0.020 0.000 0.978 96 D HN 0.489 nan 8.370 nan 0.000 0.488 97 E N 1.443 121.655 120.200 0.019 0.000 2.314 97 E HA 0.197 4.547 4.350 0.000 0.000 0.262 97 E C -0.586 176.003 176.600 -0.018 0.000 1.093 97 E CA -0.652 55.754 56.400 0.009 0.000 0.908 97 E CB 1.140 30.858 29.700 0.030 0.000 1.091 97 E HN -0.241 nan 8.360 nan 0.000 0.425 98 D N 0.740 121.123 120.400 -0.027 0.000 2.283 98 D HA 0.324 4.964 4.640 0.000 0.000 0.248 98 D C -0.315 175.925 176.300 -0.101 0.000 1.072 98 D CA -0.230 53.743 54.000 -0.045 0.000 0.929 98 D CB 0.978 41.764 40.800 -0.024 0.000 1.182 98 D HN 0.300 nan 8.370 nan 0.000 0.433 99 I N 2.495 122.971 120.570 -0.156 0.000 2.410 99 I HA 0.208 4.378 4.170 0.000 0.000 0.286 99 I C -0.453 175.560 176.117 -0.174 0.000 1.009 99 I CA -0.744 60.379 61.300 -0.295 0.000 1.111 99 I CB 1.329 38.943 38.000 -0.643 0.000 1.262 99 I HN 0.137 nan 8.210 nan 0.000 0.443 100 L N 8.658 129.799 121.223 -0.136 0.000 2.295 100 L HA 0.638 4.978 4.340 0.000 0.000 0.285 100 L C -0.246 176.570 176.870 -0.089 0.000 1.035 100 L CA -0.306 54.488 54.840 -0.076 0.000 0.806 100 L CB 1.342 43.371 42.059 -0.050 0.000 1.214 100 L HN 0.612 nan 8.230 nan 0.000 0.426 101 M N 5.192 124.753 119.600 -0.065 0.000 2.311 101 M HA 0.667 5.147 4.480 0.000 0.000 0.325 101 M C -1.807 174.421 176.300 -0.121 0.000 1.061 101 M CA -0.484 54.751 55.300 -0.108 0.000 0.957 101 M CB 1.648 34.189 32.600 -0.097 0.000 1.646 101 M HN 0.496 nan 8.290 nan 0.000 0.434 102 L N 2.217 123.317 121.223 -0.205 0.000 2.257 102 L HA 0.700 5.040 4.340 0.000 0.000 0.257 102 L C -1.501 175.139 176.870 -0.384 0.000 1.033 102 L CA -1.038 53.718 54.840 -0.140 0.000 0.835 102 L CB 2.376 44.414 42.059 -0.035 0.000 1.398 102 L HN 0.636 nan 8.230 nan 0.000 0.429 103 Y N -1.165 119.141 120.300 0.010 0.000 2.393 103 Y HA 0.376 4.926 4.550 0.000 0.000 0.341 103 Y C 1.011 176.919 175.900 0.013 0.000 0.988 103 Y CA -0.632 57.478 58.100 0.016 0.000 1.078 103 Y CB 1.895 40.363 38.460 0.014 0.000 1.203 103 Y HN 0.639 nan 8.280 nan 0.000 0.453 104 G N 0.429 109.305 108.800 0.127 0.000 2.509 104 G HA2 -0.170 3.790 3.960 0.000 0.000 0.218 104 G HA3 -0.170 3.790 3.960 0.000 0.000 0.218 104 G C 0.322 175.282 174.900 0.100 0.000 1.124 104 G CA 0.766 45.920 45.100 0.089 0.000 0.776 104 G HN 0.726 nan 8.290 nan 0.000 0.547 105 D N -0.417 120.058 120.400 0.126 0.000 2.559 105 D HA 0.190 4.830 4.640 0.000 0.000 0.234 105 D C 0.174 176.501 176.300 0.046 0.000 1.226 105 D CA -0.460 53.584 54.000 0.074 0.000 0.830 105 D CB 0.424 41.259 40.800 0.059 0.000 1.028 105 D HN 0.040 nan 8.370 nan 0.000 0.492 106 V N 2.367 122.319 119.914 0.064 0.000 2.320 106 V HA 0.200 4.320 4.120 0.000 0.000 0.257 106 V C -1.416 174.680 176.094 0.004 0.000 0.996 106 V CA -1.115 61.198 62.300 0.022 0.000 0.928 106 V CB 1.492 33.344 31.823 0.047 0.000 1.169 106 V HN 0.040 nan 8.190 nan 0.000 0.475 107 P HA -0.111 nan 4.420 nan 0.000 0.218 107 P C 1.149 178.333 177.300 -0.194 0.000 1.149 107 P CA 1.168 64.189 63.100 -0.132 0.000 0.817 107 P CB 0.542 32.090 31.700 -0.254 0.000 0.785 108 L N -1.059 120.070 121.223 -0.156 0.000 2.612 108 L HA 0.155 4.495 4.340 0.000 0.000 0.230 108 L C 1.308 178.168 176.870 -0.015 0.000 1.140 108 L CA -0.802 53.972 54.840 -0.110 0.000 0.896 108 L CB -0.565 41.451 42.059 -0.071 0.000 1.065 108 L HN -0.071 nan 8.230 nan 0.000 0.447 109 I N 1.298 121.867 120.570 -0.002 0.000 2.741 109 I HA -0.092 4.078 4.170 0.000 0.000 0.288 109 I C 0.976 177.115 176.117 0.036 0.000 1.192 109 I CA 0.126 61.440 61.300 0.023 0.000 1.426 109 I CB 0.545 38.565 38.000 0.035 0.000 1.367 109 I HN 0.152 nan 8.210 nan 0.000 0.563 110 S N 5.801 121.526 115.700 0.041 0.000 2.585 110 S HA 0.330 4.800 4.470 0.000 0.000 0.277 110 S C 1.104 175.727 174.600 0.039 0.000 1.241 110 S CA -0.628 57.602 58.200 0.050 0.000 1.041 110 S CB 1.623 64.855 63.200 0.054 0.000 0.987 110 S HN 0.515 nan 8.310 nan 0.000 0.512 111 V N 1.980 121.918 119.914 0.040 0.000 2.332 111 V HA -0.133 3.987 4.120 0.000 0.000 0.248 111 V C 2.902 179.010 176.094 0.023 0.000 1.055 111 V CA 2.175 64.492 62.300 0.028 0.000 1.038 111 V CB -1.004 30.835 31.823 0.028 0.000 0.651 111 V HN 1.000 nan 8.190 nan 0.000 0.450 112 E N 0.258 120.474 120.200 0.027 0.000 2.038 112 E HA -0.232 4.118 4.350 0.000 0.000 0.195 112 E C 2.309 178.921 176.600 0.020 0.000 1.000 112 E CA 2.235 58.649 56.400 0.023 0.000 0.803 112 E CB -0.296 29.420 29.700 0.026 0.000 0.750 112 E HN 0.609 nan 8.360 nan 0.000 0.448 113 T N 1.757 116.325 114.554 0.024 0.000 2.708 113 T HA -0.092 4.258 4.350 0.000 0.000 0.266 113 T C 2.041 176.751 174.700 0.016 0.000 1.037 113 T CA 1.009 63.122 62.100 0.022 0.000 1.146 113 T CB -0.202 68.682 68.868 0.027 0.000 0.865 113 T HN 0.152 nan 8.240 nan 0.000 0.435 114 L N 0.908 122.141 121.223 0.017 0.000 2.191 114 L HA -0.115 4.225 4.340 0.000 0.000 0.212 114 L C 2.779 179.654 176.870 0.007 0.000 1.103 114 L CA 0.995 55.842 54.840 0.013 0.000 0.769 114 L CB -0.440 41.626 42.059 0.013 0.000 0.908 114 L HN 0.234 nan 8.230 nan 0.000 0.438 115 Q N 0.545 120.350 119.800 0.008 0.000 2.123 115 Q HA -0.123 4.217 4.340 0.000 0.000 0.199 115 Q C 2.229 178.231 176.000 0.003 0.000 0.966 115 Q CA 1.475 57.281 55.803 0.005 0.000 0.845 115 Q CB 0.048 28.790 28.738 0.006 0.000 0.907 115 Q HN 0.320 nan 8.270 nan 0.000 0.439 116 R N -0.441 120.061 120.500 0.003 0.000 2.115 116 R HA -0.052 4.288 4.340 0.000 0.000 0.226 116 R C 2.140 178.436 176.300 -0.007 0.000 1.100 116 R CA 1.025 57.124 56.100 -0.002 0.000 0.980 116 R CB -0.411 29.888 30.300 -0.002 0.000 0.875 116 R HN 0.256 nan 8.270 nan 0.000 0.445 117 L N 1.147 122.367 121.223 -0.005 0.000 2.141 117 L HA -0.096 4.244 4.340 0.000 0.000 0.209 117 L C 2.312 179.180 176.870 -0.003 0.000 1.094 117 L CA 1.645 56.481 54.840 -0.007 0.000 0.763 117 L CB -0.259 41.801 42.059 0.000 0.000 0.908 117 L HN -0.044 nan 8.230 nan 0.000 0.437 118 R N -0.860 119.640 120.500 -0.000 0.000 2.119 118 R HA -0.096 4.244 4.340 0.000 0.000 0.222 118 R C 1.592 177.894 176.300 0.002 0.000 1.088 118 R CA 1.279 57.380 56.100 0.001 0.000 0.984 118 R CB -0.070 30.230 30.300 -0.000 0.000 0.884 118 R HN 0.416 nan 8.270 nan 0.000 0.447 119 D N 0.100 120.500 120.400 -0.000 0.000 2.194 119 D HA -0.056 4.584 4.640 0.000 0.000 0.204 119 D C 1.366 177.665 176.300 -0.001 0.000 0.964 119 D CA 1.192 55.192 54.000 -0.000 0.000 0.846 119 D CB 0.046 40.845 40.800 -0.001 0.000 0.962 119 D HN 0.295 nan 8.370 nan 0.000 0.490 120 A N 0.367 123.183 122.820 -0.006 0.000 2.208 120 A HA -0.057 4.263 4.320 0.000 0.000 0.209 120 A C 1.249 178.833 177.584 -0.001 0.000 1.161 120 A CA 0.052 52.083 52.037 -0.010 0.000 0.782 120 A CB -0.245 18.738 19.000 -0.028 0.000 0.816 120 A HN -0.073 nan 8.150 nan 0.000 0.477 121 K N 2.244 122.649 120.400 0.008 0.000 2.378 121 K HA 0.159 4.479 4.320 0.000 0.000 0.288 121 K C -2.441 174.176 176.600 0.029 0.000 1.057 121 K CA -1.593 54.708 56.287 0.023 0.000 0.971 121 K CB 0.555 33.072 32.500 0.030 0.000 0.975 121 K HN 0.187 nan 8.250 nan 0.000 0.475 122 P HA -0.017 nan 4.420 nan 0.000 0.272 122 P C -0.809 176.521 177.300 0.050 0.000 1.223 122 P CA -0.368 62.756 63.100 0.040 0.000 0.784 122 P CB 0.670 32.396 31.700 0.044 0.000 0.923 123 Q N 1.174 121.000 119.800 0.042 0.000 2.286 123 Q HA 0.257 4.597 4.340 0.000 0.000 0.290 123 Q C 1.390 177.426 176.000 0.061 0.000 1.049 123 Q CA 1.639 57.467 55.803 0.042 0.000 0.923 123 Q CB -0.787 27.969 28.738 0.032 0.000 1.183 123 Q HN 0.851 nan 8.270 nan 0.000 0.383 124 G N 2.277 111.116 108.800 0.065 0.000 2.196 124 G HA2 -0.276 3.684 3.960 0.000 0.000 0.268 124 G HA3 -0.276 3.684 3.960 0.000 0.000 0.268 124 G C 0.431 175.433 174.900 0.170 0.000 0.975 124 G CA 0.512 45.666 45.100 0.091 0.000 0.648 124 G HN 1.051 nan 8.290 nan 0.000 0.538 125 G N -0.978 107.917 108.800 0.157 0.000 2.782 125 G HA2 0.732 4.692 3.960 0.000 0.000 0.201 125 G HA3 0.732 4.692 3.960 0.000 0.000 0.201 125 G C -0.287 174.744 174.900 0.219 0.000 1.374 125 G CA -0.657 44.561 45.100 0.197 0.000 1.039 125 G HN 0.624 nan 8.290 nan 0.000 0.576 126 I N -0.242 120.411 120.570 0.138 0.000 2.689 126 I HA 0.532 4.702 4.170 0.000 0.000 0.299 126 I C 0.124 176.270 176.117 0.048 0.000 1.059 126 I CA -0.955 60.408 61.300 0.104 0.000 1.055 126 I CB 2.535 40.556 38.000 0.034 0.000 1.243 126 I HN 0.554 nan 8.210 nan 0.000 0.425 127 G N 4.967 113.791 108.800 0.040 0.000 2.422 127 G HA2 0.617 4.577 3.960 0.000 0.000 0.317 127 G HA3 0.617 4.577 3.960 0.000 0.000 0.317 127 G C -1.548 173.356 174.900 0.006 0.000 1.210 127 G CA -0.290 44.818 45.100 0.013 0.000 0.930 127 G HN 0.324 nan 8.290 nan 0.000 0.468 128 L N 2.661 123.876 121.223 -0.014 0.000 2.346 128 L HA 0.710 5.050 4.340 0.000 0.000 0.276 128 L C -0.930 175.926 176.870 -0.023 0.000 1.006 128 L CA -1.106 53.726 54.840 -0.014 0.000 0.817 128 L CB 1.992 44.035 42.059 -0.026 0.000 1.272 128 L HN 0.394 nan 8.230 nan 0.000 0.421 129 L N 4.724 125.947 121.223 -0.001 0.000 2.272 129 L HA 0.782 5.122 4.340 0.000 0.000 0.289 129 L C -0.263 176.623 176.870 0.026 0.000 1.032 129 L CA 0.377 55.222 54.840 0.008 0.000 0.810 129 L CB 1.272 43.344 42.059 0.021 0.000 1.205 129 L HN 0.872 nan 8.230 nan 0.000 0.422 130 T N 2.229 116.835 114.554 0.087 0.000 2.883 130 T HA 0.848 5.198 4.350 0.000 0.000 0.301 130 T C -0.704 174.122 174.700 0.209 0.000 1.158 130 T CA -0.490 61.680 62.100 0.116 0.000 1.007 130 T CB 1.559 70.498 68.868 0.117 0.000 1.186 130 T HN 0.648 nan 8.240 nan 0.000 0.499 131 V N -1.144 118.777 119.914 0.011 0.000 2.925 131 V HA 0.784 4.904 4.120 0.000 0.000 0.311 131 V C -1.123 174.880 176.094 -0.153 0.000 1.104 131 V CA -1.532 60.697 62.300 -0.118 0.000 0.954 131 V CB 1.656 33.410 31.823 -0.115 0.000 1.022 131 V HN 0.919 nan 8.190 nan 0.000 0.427 132 K N 3.866 124.133 120.400 -0.222 0.000 2.273 132 K HA 0.687 5.007 4.320 0.000 0.000 0.287 132 K C -0.930 175.619 176.600 -0.085 0.000 1.089 132 K CA 0.113 56.312 56.287 -0.147 0.000 0.909 132 K CB 0.540 32.933 32.500 -0.177 0.000 1.123 132 K HN 0.655 nan 8.250 nan 0.000 0.473 133 L N 3.352 124.553 121.223 -0.037 0.000 2.376 133 L HA 0.297 4.637 4.340 0.000 0.000 0.275 133 L C -0.858 176.035 176.870 0.039 0.000 0.987 133 L CA -1.135 53.712 54.840 0.011 0.000 0.828 133 L CB 1.773 43.863 42.059 0.052 0.000 1.249 133 L HN 0.630 nan 8.230 nan 0.000 0.409 134 D N 1.566 121.983 120.400 0.027 0.000 2.517 134 D HA 0.293 4.933 4.640 0.000 0.000 0.220 134 D C -0.175 176.146 176.300 0.036 0.000 1.158 134 D CA -0.100 53.915 54.000 0.025 0.000 0.992 134 D CB 0.460 41.267 40.800 0.011 0.000 1.058 134 D HN 0.370 nan 8.370 nan 0.000 0.516 135 D N 1.835 122.266 120.400 0.052 0.000 4.109 135 D HA -0.073 4.567 4.640 0.000 0.000 0.110 135 D C -2.072 174.263 176.300 0.057 0.000 0.658 135 D CA -0.400 53.623 54.000 0.037 0.000 1.381 135 D CB -0.056 40.755 40.800 0.018 0.000 1.265 135 D HN 0.212 nan 8.370 nan 0.000 0.612 136 P HA -0.072 nan 4.420 nan 0.000 0.234 136 P C 0.308 177.650 177.300 0.070 0.000 1.162 136 P CA 0.434 63.629 63.100 0.158 0.000 0.759 136 P CB -0.405 31.377 31.700 0.137 0.000 0.813 137 T N 0.647 115.189 114.554 -0.020 0.000 2.750 137 T HA 0.232 4.582 4.350 0.000 0.000 0.277 137 T C 1.596 176.028 174.700 -0.446 0.000 0.996 137 T CA 1.257 63.270 62.100 -0.145 0.000 1.195 137 T CB -0.241 68.534 68.868 -0.155 0.000 0.963 137 T HN 0.412 nan 8.240 nan 0.000 0.516 138 G N 3.240 111.643 108.800 -0.662 0.000 2.454 138 G HA2 -0.255 3.705 3.960 0.000 0.000 0.225 138 G HA3 -0.255 3.705 3.960 0.000 0.000 0.225 138 G C 0.134 174.913 174.900 -0.203 0.000 1.138 138 G CA -0.327 44.452 45.100 -0.537 0.000 0.667 138 G HN 0.738 nan 8.290 nan 0.000 0.512 139 Y N 1.985 122.266 120.300 -0.032 0.000 2.411 139 Y HA 0.412 4.962 4.550 0.000 0.000 0.333 139 Y C 1.589 177.505 175.900 0.025 0.000 1.186 139 Y CA -0.375 57.717 58.100 -0.014 0.000 1.381 139 Y CB 0.780 39.227 38.460 -0.022 0.000 1.273 139 Y HN 0.389 nan 8.280 nan 0.000 0.546 140 G N 3.669 112.566 108.800 0.161 0.000 2.398 140 G HA2 0.236 4.196 3.960 0.000 0.000 0.246 140 G HA3 0.236 4.196 3.960 0.000 0.000 0.246 140 G C -0.333 174.599 174.900 0.055 0.000 1.289 140 G CA -0.875 44.264 45.100 0.064 0.000 0.869 140 G HN 0.444 nan 8.290 nan 0.000 0.543 141 R N 1.556 122.072 120.500 0.028 0.000 2.404 141 R HA 0.264 4.604 4.340 0.000 0.000 0.291 141 R C -0.050 176.243 176.300 -0.012 0.000 1.025 141 R CA -1.023 55.085 56.100 0.013 0.000 0.991 141 R CB 1.347 31.646 30.300 -0.002 0.000 1.053 141 R HN 0.286 nan 8.270 nan 0.000 0.479 142 I N 3.127 123.689 120.570 -0.014 0.000 2.322 142 I HA 0.046 4.216 4.170 0.000 0.000 0.292 142 I C 0.929 177.018 176.117 -0.046 0.000 1.060 142 I CA -0.192 61.089 61.300 -0.031 0.000 1.309 142 I CB 0.386 38.373 38.000 -0.021 0.000 1.415 142 I HN 0.524 nan 8.210 nan 0.000 0.492 143 T N 5.693 120.206 114.554 -0.068 0.000 2.817 143 T HA 0.589 4.939 4.350 0.000 0.000 0.293 143 T C 0.146 174.771 174.700 -0.125 0.000 0.964 143 T CA -0.756 61.294 62.100 -0.083 0.000 1.085 143 T CB 1.370 70.189 68.868 -0.082 0.000 0.921 143 T HN 0.538 nan 8.240 nan 0.000 0.502 144 R N 1.951 122.389 120.500 -0.103 0.000 2.807 144 R HA 0.565 4.905 4.340 0.000 0.000 0.276 144 R C -0.861 175.383 176.300 -0.094 0.000 0.979 144 R CA -0.891 55.138 56.100 -0.118 0.000 0.928 144 R CB 2.268 32.524 30.300 -0.074 0.000 1.191 144 R HN 0.711 nan 8.270 nan 0.000 0.471 145 E N 1.564 121.706 120.200 -0.097 0.000 2.283 145 E HA 0.189 4.539 4.350 0.000 0.000 0.258 145 E C -1.011 175.583 176.600 -0.012 0.000 0.893 145 E CA -0.506 55.873 56.400 -0.036 0.000 0.798 145 E CB 1.064 30.762 29.700 -0.003 0.000 1.242 145 E HN 0.498 nan 8.360 nan 0.000 0.414 146 N N 2.769 121.468 118.700 -0.002 0.000 2.740 146 N HA -0.269 4.471 4.740 0.000 0.000 0.248 146 N C 0.587 176.096 175.510 -0.001 0.000 1.062 146 N CA 1.451 54.505 53.050 0.006 0.000 0.704 146 N CB -0.976 37.523 38.487 0.020 0.000 0.968 146 N HN 1.007 nan 8.380 nan 0.000 0.547 147 G N -1.146 107.646 108.800 -0.013 0.000 2.729 147 G HA2 -0.338 3.622 3.960 0.000 0.000 0.216 147 G HA3 -0.338 3.622 3.960 0.000 0.000 0.216 147 G C -0.022 174.858 174.900 -0.033 0.000 1.252 147 G CA 0.447 45.537 45.100 -0.016 0.000 0.751 147 G HN 0.335 nan 8.290 nan 0.000 0.527 148 K N 1.509 121.888 120.400 -0.036 0.000 2.436 148 K HA 0.451 4.771 4.320 0.000 0.000 0.275 148 K C 0.761 177.273 176.600 -0.147 0.000 0.999 148 K CA -0.157 56.094 56.287 -0.061 0.000 0.980 148 K CB 1.497 33.989 32.500 -0.014 0.000 0.919 148 K HN 0.345 nan 8.250 nan 0.000 0.484 149 V N 2.768 122.588 119.914 -0.156 0.000 2.655 149 V HA -0.019 4.101 4.120 0.000 0.000 0.300 149 V C 1.396 177.230 176.094 -0.434 0.000 1.044 149 V CA 0.478 62.650 62.300 -0.214 0.000 1.095 149 V CB 0.907 32.645 31.823 -0.142 0.000 0.952 149 V HN 0.849 nan 8.190 nan 0.000 0.485 150 T N 2.219 116.482 114.554 -0.485 0.000 2.964 150 T HA 0.474 4.824 4.350 0.000 0.000 0.249 150 T C 0.509 175.000 174.700 -0.349 0.000 1.000 150 T CA 0.719 62.347 62.100 -0.787 0.000 0.992 150 T CB 0.706 69.184 68.868 -0.651 0.000 1.087 150 T HN 1.058 nan 8.240 nan 0.000 0.489 151 G N 0.672 109.349 108.800 -0.205 0.000 2.323 151 G HA2 0.449 4.409 3.960 0.000 0.000 0.291 151 G HA3 0.449 4.409 3.960 0.000 0.000 0.291 151 G C -2.345 172.507 174.900 -0.079 0.000 1.278 151 G CA -0.789 44.246 45.100 -0.108 0.000 0.860 151 G HN 0.072 nan 8.290 nan 0.000 0.504 152 I N 0.461 121.002 120.570 -0.048 0.000 2.582 152 I HA 0.527 4.697 4.170 0.000 0.000 0.292 152 I C -0.502 175.599 176.117 -0.026 0.000 1.066 152 I CA -0.972 60.305 61.300 -0.039 0.000 1.053 152 I CB 1.520 39.497 38.000 -0.038 0.000 1.241 152 I HN 0.295 nan 8.210 nan 0.000 0.421 153 V N 4.738 124.636 119.914 -0.027 0.000 2.350 153 V HA 0.279 4.399 4.120 0.000 0.000 0.285 153 V C 0.321 176.393 176.094 -0.036 0.000 1.014 153 V CA -0.883 61.406 62.300 -0.020 0.000 0.831 153 V CB 1.405 33.217 31.823 -0.019 0.000 1.000 153 V HN 0.598 nan 8.190 nan 0.000 0.433 154 E N 3.215 123.373 120.200 -0.070 0.000 2.452 154 E HA -0.052 4.298 4.350 0.000 0.000 0.261 154 E C 1.211 177.810 176.600 -0.002 0.000 0.987 154 E CA 0.227 56.566 56.400 -0.102 0.000 0.926 154 E CB 0.490 30.011 29.700 -0.298 0.000 0.934 154 E HN 0.679 nan 8.360 nan 0.000 0.452 155 H N 4.623 123.665 119.070 -0.047 0.000 2.292 155 H HA -0.187 4.369 4.556 0.000 0.000 0.292 155 H C 1.183 176.505 175.328 -0.010 0.000 1.100 155 H CA 2.215 58.248 56.048 -0.026 0.000 1.238 155 H CB 0.418 30.157 29.762 -0.037 0.000 1.355 155 H HN 0.384 nan 8.280 nan 0.000 0.484 156 K N -0.209 120.301 120.400 0.184 0.000 2.280 156 K HA -0.092 4.228 4.320 0.000 0.000 0.202 156 K C 1.208 177.852 176.600 0.073 0.000 1.047 156 K CA 1.294 57.664 56.287 0.139 0.000 0.942 156 K CB 0.178 32.757 32.500 0.131 0.000 0.739 156 K HN 0.502 nan 8.250 nan 0.000 0.457 157 D N 0.084 120.522 120.400 0.062 0.000 2.369 157 D HA 0.074 4.714 4.640 0.000 0.000 0.211 157 D C 0.067 176.368 176.300 0.002 0.000 1.077 157 D CA 0.059 54.096 54.000 0.061 0.000 0.842 157 D CB 0.588 41.472 40.800 0.140 0.000 0.947 157 D HN 0.089 nan 8.370 nan 0.000 0.509 158 A N 1.487 124.270 122.820 -0.062 0.000 2.340 158 A HA 0.432 4.752 4.320 0.000 0.000 0.268 158 A C 0.729 178.249 177.584 -0.105 0.000 1.100 158 A CA -0.355 51.620 52.037 -0.103 0.000 0.803 158 A CB 0.519 19.407 19.000 -0.185 0.000 1.043 158 A HN 0.084 nan 8.150 nan 0.000 0.488 159 T N -0.524 113.985 114.554 -0.075 0.000 2.913 159 T HA 0.240 4.590 4.350 0.000 0.000 0.287 159 T C 0.528 175.185 174.700 -0.073 0.000 1.008 159 T CA -0.279 61.786 62.100 -0.059 0.000 1.067 159 T CB 0.905 69.753 68.868 -0.034 0.000 0.996 159 T HN 0.568 nan 8.240 nan 0.000 0.513 160 D N 1.339 121.706 120.400 -0.056 0.000 2.157 160 D HA -0.178 4.462 4.640 0.000 0.000 0.191 160 D C 1.768 178.042 176.300 -0.044 0.000 1.004 160 D CA 1.912 55.882 54.000 -0.050 0.000 0.854 160 D CB 0.034 40.816 40.800 -0.029 0.000 0.936 160 D HN 0.743 nan 8.370 nan 0.000 0.446 161 E N 0.565 120.744 120.200 -0.034 0.000 2.023 161 E HA -0.216 4.134 4.350 0.000 0.000 0.196 161 E C 2.208 178.789 176.600 -0.032 0.000 1.003 161 E CA 1.494 57.878 56.400 -0.027 0.000 0.809 161 E CB -0.351 29.337 29.700 -0.020 0.000 0.755 161 E HN 0.536 nan 8.360 nan 0.000 0.449 162 Q N 0.398 120.173 119.800 -0.041 0.000 2.378 162 Q HA -0.039 4.301 4.340 0.000 0.000 0.205 162 Q C 1.679 177.643 176.000 -0.060 0.000 0.954 162 Q CA 0.633 56.410 55.803 -0.043 0.000 0.901 162 Q CB -0.174 28.539 28.738 -0.042 0.000 0.981 162 Q HN 0.064 nan 8.270 nan 0.000 0.483 163 R N 0.596 121.042 120.500 -0.090 0.000 2.389 163 R HA -0.090 4.250 4.340 0.000 0.000 0.210 163 R C 0.442 176.703 176.300 -0.066 0.000 1.157 163 R CA 0.534 56.550 56.100 -0.141 0.000 1.169 163 R CB 0.175 30.348 30.300 -0.212 0.000 1.004 163 R HN 0.152 nan 8.270 nan 0.000 0.482 164 Q N 0.111 119.891 119.800 -0.033 0.000 2.038 164 Q HA 0.276 4.616 4.340 0.000 0.000 0.240 164 Q C -1.008 174.991 176.000 -0.001 0.000 0.831 164 Q CA -0.151 55.648 55.803 -0.007 0.000 1.068 164 Q CB 0.473 29.207 28.738 -0.007 0.000 1.241 164 Q HN 0.286 nan 8.270 nan 0.000 0.435 165 I N 1.430 121.998 120.570 -0.003 0.000 2.529 165 I HA 0.037 4.207 4.170 0.000 0.000 0.284 165 I C 1.318 177.444 176.117 0.015 0.000 1.082 165 I CA 0.113 61.413 61.300 0.000 0.000 1.406 165 I CB 1.272 39.268 38.000 -0.007 0.000 1.405 165 I HN 0.275 nan 8.210 nan 0.000 0.548 166 Q N 3.548 123.355 119.800 0.011 0.000 2.123 166 Q HA -0.038 4.302 4.340 0.000 0.000 0.196 166 Q C 0.547 176.553 176.000 0.011 0.000 0.958 166 Q CA 0.523 56.335 55.803 0.015 0.000 0.841 166 Q CB 0.125 28.864 28.738 0.002 0.000 0.915 166 Q HN 0.606 nan 8.270 nan 0.000 0.455 167 E N 1.189 121.389 120.200 0.001 0.000 2.417 167 E HA 0.004 4.354 4.350 0.000 0.000 0.261 167 E C -0.788 175.815 176.600 0.004 0.000 1.000 167 E CA -0.117 56.282 56.400 -0.003 0.000 0.919 167 E CB 0.447 30.157 29.700 0.018 0.000 0.955 167 E HN -0.018 nan 8.360 nan 0.000 0.455 168 I N 3.929 124.488 120.570 -0.018 0.000 2.562 168 I HA 0.131 4.301 4.170 0.000 0.000 0.301 168 I C 0.050 176.132 176.117 -0.059 0.000 1.003 168 I CA -0.945 60.334 61.300 -0.036 0.000 1.127 168 I CB 1.393 39.333 38.000 -0.100 0.000 1.304 168 I HN 0.567 nan 8.210 nan 0.000 0.446 169 N N 2.181 120.848 118.700 -0.055 0.000 2.411 169 N HA 0.052 4.792 4.740 0.000 0.000 0.259 169 N C 1.035 176.482 175.510 -0.106 0.000 1.103 169 N CA 0.101 53.119 53.050 -0.054 0.000 0.954 169 N CB 0.786 39.252 38.487 -0.034 0.000 1.085 169 N HN 0.682 nan 8.380 nan 0.000 0.485 170 T N 0.854 115.355 114.554 -0.089 0.000 3.055 170 T HA 0.155 4.505 4.350 0.000 0.000 0.265 170 T C 1.396 176.028 174.700 -0.112 0.000 1.111 170 T CA 0.585 62.610 62.100 -0.126 0.000 1.118 170 T CB -0.441 68.384 68.868 -0.072 0.000 0.909 170 T HN 0.727 nan 8.240 nan 0.000 0.501 171 G N 1.141 109.925 108.800 -0.026 0.000 2.176 171 G HA2 -0.196 3.764 3.960 0.000 0.000 0.253 171 G HA3 -0.196 3.764 3.960 0.000 0.000 0.253 171 G C 0.020 175.087 174.900 0.277 0.000 0.979 171 G CA 0.071 45.217 45.100 0.077 0.000 0.641 171 G HN 0.647 nan 8.290 nan 0.000 0.530 172 I N 1.394 122.072 120.570 0.180 0.000 2.331 172 I HA 0.638 4.808 4.170 0.000 0.000 0.292 172 I C 0.342 176.513 176.117 0.091 0.000 0.998 172 I CA -0.932 60.471 61.300 0.173 0.000 1.267 172 I CB 1.185 39.261 38.000 0.127 0.000 1.386 172 I HN 0.330 nan 8.210 nan 0.000 0.476 173 L N 6.391 127.658 121.223 0.073 0.000 2.600 173 L HA 0.739 5.079 4.340 0.000 0.000 0.257 173 L C -1.341 175.551 176.870 0.037 0.000 1.048 173 L CA -0.732 54.138 54.840 0.050 0.000 0.869 173 L CB 1.955 44.048 42.059 0.057 0.000 1.482 173 L HN 0.530 nan 8.230 nan 0.000 0.408 174 I N 0.426 121.020 120.570 0.040 0.000 2.656 174 I HA 0.936 5.106 4.170 0.000 0.000 0.292 174 I C -1.205 174.955 176.117 0.072 0.000 1.144 174 I CA -0.308 61.011 61.300 0.032 0.000 1.038 174 I CB 1.848 39.855 38.000 0.011 0.000 1.244 174 I HN 1.249 nan 8.210 nan 0.000 0.420 175 A N 5.689 128.555 122.820 0.076 0.000 2.586 175 A HA 0.371 4.691 4.320 0.000 0.000 0.290 175 A C -1.373 176.239 177.584 0.047 0.000 1.086 175 A CA -0.763 51.353 52.037 0.132 0.000 0.665 175 A CB 1.365 20.569 19.000 0.341 0.000 1.279 175 A HN 0.761 nan 8.150 nan 0.000 0.423 176 N N 0.199 118.915 118.700 0.026 0.000 2.441 176 N HA 0.083 4.823 4.740 0.000 0.000 0.251 176 N C 1.297 176.765 175.510 -0.069 0.000 1.242 176 N CA 0.918 53.948 53.050 -0.034 0.000 0.898 176 N CB 1.277 39.737 38.487 -0.045 0.000 1.100 176 N HN 0.837 nan 8.380 nan 0.000 0.443 177 G N 2.721 111.495 108.800 -0.043 0.000 2.421 177 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 177 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 177 G C 1.446 176.356 174.900 0.015 0.000 1.171 177 G CA 1.148 46.267 45.100 0.032 0.000 0.775 177 G HN 0.769 nan 8.290 nan 0.000 0.543 178 A N 1.212 123.995 122.820 -0.062 0.000 1.865 178 A HA -0.107 4.213 4.320 0.000 0.000 0.217 178 A C 2.121 179.547 177.584 -0.264 0.000 1.191 178 A CA 2.196 54.161 52.037 -0.121 0.000 0.623 178 A CB -0.612 18.322 19.000 -0.109 0.000 0.826 178 A HN 0.294 nan 8.150 nan 0.000 0.444 179 D N -0.901 119.263 120.400 -0.392 0.000 2.106 179 D HA -0.203 4.437 4.640 0.000 0.000 0.191 179 D C 1.841 177.479 176.300 -1.104 0.000 0.997 179 D CA 1.950 55.416 54.000 -0.891 0.000 0.834 179 D CB -0.423 39.795 40.800 -0.970 0.000 0.956 179 D HN 0.385 nan 8.370 nan 0.000 0.448 180 M N 0.889 120.181 119.600 -0.514 0.000 2.108 180 M HA -0.169 4.311 4.480 0.000 0.000 0.261 180 M C 1.802 178.085 176.300 -0.029 0.000 1.066 180 M CA 1.652 56.913 55.300 -0.065 0.000 1.107 180 M CB -0.059 32.666 32.600 0.208 0.000 1.356 180 M HN -0.178 nan 8.290 nan 0.000 0.406 181 K N -1.036 119.320 120.400 -0.073 0.000 2.103 181 K HA -0.191 4.129 4.320 0.000 0.000 0.207 181 K C 2.200 178.723 176.600 -0.127 0.000 1.048 181 K CA 1.651 57.873 56.287 -0.109 0.000 0.930 181 K CB -0.276 32.150 32.500 -0.124 0.000 0.716 181 K HN 0.349 nan 8.250 nan 0.000 0.444 182 R N 0.037 120.401 120.500 -0.226 0.000 2.070 182 R HA -0.146 4.194 4.340 0.000 0.000 0.232 182 R C 1.914 178.198 176.300 -0.027 0.000 1.138 182 R CA 1.732 57.717 56.100 -0.191 0.000 0.936 182 R CB -0.145 29.960 30.300 -0.324 0.000 0.839 182 R HN 0.262 nan 8.270 nan 0.000 0.429 183 W N 0.993 122.315 121.300 0.037 0.000 2.335 183 W HA -0.161 4.499 4.660 0.000 0.000 0.311 183 W C 2.043 178.589 176.519 0.045 0.000 1.213 183 W CA 0.619 57.993 57.345 0.049 0.000 1.274 183 W CB -1.098 28.401 29.460 0.064 0.000 1.148 183 W HN 0.200 nan 8.180 nan 0.000 0.498 184 L N 0.299 121.669 121.223 0.245 0.000 2.127 184 L HA -0.214 4.126 4.340 0.000 0.000 0.211 184 L C 2.593 179.489 176.870 0.043 0.000 1.089 184 L CA 1.486 56.396 54.840 0.117 0.000 0.757 184 L CB -1.104 40.973 42.059 0.030 0.000 0.899 184 L HN -0.091 nan 8.230 nan 0.000 0.434 185 A N -0.169 122.671 122.820 0.034 0.000 2.014 185 A HA -0.121 4.199 4.320 0.000 0.000 0.218 185 A C 1.901 179.529 177.584 0.074 0.000 1.163 185 A CA 0.983 53.027 52.037 0.012 0.000 0.652 185 A CB -0.156 18.837 19.000 -0.012 0.000 0.808 185 A HN 0.330 nan 8.150 nan 0.000 0.449 186 K N 0.076 120.550 120.400 0.124 0.000 2.520 186 K HA 0.336 4.656 4.320 0.000 0.000 0.205 186 K C -0.570 176.135 176.600 0.175 0.000 1.035 186 K CA -0.182 56.191 56.287 0.143 0.000 1.188 186 K CB -0.079 32.514 32.500 0.154 0.000 0.894 186 K HN 0.397 nan 8.250 nan 0.000 0.497 187 L N 1.054 122.416 121.223 0.232 0.000 2.399 187 L HA 0.268 4.608 4.340 0.000 0.000 0.266 187 L C 0.744 177.819 176.870 0.341 0.000 1.114 187 L CA -0.390 54.645 54.840 0.324 0.000 0.804 187 L CB 1.237 43.570 42.059 0.457 0.000 1.146 187 L HN 0.138 nan 8.230 nan 0.000 0.451 188 T N -2.347 112.260 114.554 0.088 0.000 2.883 188 T HA 0.343 4.693 4.350 0.000 0.000 0.296 188 T C 0.074 174.487 174.700 -0.479 0.000 1.117 188 T CA -0.828 61.158 62.100 -0.190 0.000 1.006 188 T CB 1.597 70.408 68.868 -0.095 0.000 1.191 188 T HN 0.505 nan 8.240 nan 0.000 0.508 189 N N 0.662 119.048 118.700 -0.522 0.000 2.356 189 N HA 0.070 4.810 4.740 0.000 0.000 0.178 189 N C 0.408 175.733 175.510 -0.310 0.000 1.075 189 N CA -0.164 52.593 53.050 -0.488 0.000 0.889 189 N CB -0.050 38.167 38.487 -0.450 0.000 0.999 189 N HN 0.749 nan 8.380 nan 0.000 0.464 190 N N 1.519 120.085 118.700 -0.223 0.000 2.736 190 N HA -0.050 4.690 4.740 0.000 0.000 0.307 190 N C -0.750 174.656 175.510 -0.173 0.000 1.212 190 N CA 0.392 53.349 53.050 -0.156 0.000 1.158 190 N CB -0.435 37.990 38.487 -0.102 0.000 1.460 190 N HN 0.149 nan 8.380 nan 0.000 0.514 191 N N -0.192 118.374 118.700 -0.223 0.000 2.890 191 N HA 0.424 5.164 4.740 0.000 0.000 0.317 191 N C 0.674 176.106 175.510 -0.129 0.000 1.355 191 N CA -0.370 52.524 53.050 -0.261 0.000 0.803 191 N CB 1.389 39.514 38.487 -0.604 0.000 1.465 191 N HN 0.285 nan 8.380 nan 0.000 0.591 192 A N -0.197 122.596 122.820 -0.045 0.000 2.019 192 A HA -0.082 4.238 4.320 0.000 0.000 0.219 192 A C 0.803 178.397 177.584 0.017 0.000 1.164 192 A CA 1.705 53.763 52.037 0.036 0.000 0.644 192 A CB -0.010 19.070 19.000 0.134 0.000 0.805 192 A HN 0.444 nan 8.150 nan 0.000 0.449 193 Q N -1.375 118.418 119.800 -0.011 0.000 2.563 193 Q HA 0.263 4.603 4.340 0.000 0.000 0.367 193 Q C 0.512 176.468 176.000 -0.072 0.000 0.845 193 Q CA 0.328 56.125 55.803 -0.010 0.000 1.077 193 Q CB 0.152 28.927 28.738 0.062 0.000 1.409 193 Q HN 0.722 nan 8.270 nan 0.000 0.396 194 G N 1.412 110.133 108.800 -0.132 0.000 2.468 194 G HA2 -0.306 3.654 3.960 0.000 0.000 0.311 194 G HA3 -0.306 3.654 3.960 0.000 0.000 0.311 194 G C 0.079 174.856 174.900 -0.205 0.000 0.942 194 G CA 1.165 46.161 45.100 -0.173 0.000 0.893 194 G HN 0.385 nan 8.290 nan 0.000 0.513 195 E N -1.594 118.472 120.200 -0.225 0.000 2.277 195 E HA 0.487 4.837 4.350 0.000 0.000 0.266 195 E C -0.694 175.787 176.600 -0.198 0.000 0.901 195 E CA -1.112 55.213 56.400 -0.124 0.000 0.782 195 E CB 1.148 30.887 29.700 0.066 0.000 1.228 195 E HN 0.217 nan 8.360 nan 0.000 0.424 196 Y N 0.785 121.094 120.300 0.015 0.000 2.442 196 Y HA 0.051 4.601 4.550 0.000 0.000 0.330 196 Y C -0.147 175.877 175.900 0.207 0.000 1.129 196 Y CA 0.212 58.344 58.100 0.052 0.000 1.365 196 Y CB 0.237 38.764 38.460 0.112 0.000 1.233 196 Y HN 0.355 nan 8.280 nan 0.000 0.529 197 Y N 4.264 124.680 120.300 0.193 0.000 2.404 197 Y HA 0.091 4.641 4.550 0.000 0.000 0.344 197 Y C 1.137 177.123 175.900 0.144 0.000 0.970 197 Y CA -0.884 57.299 58.100 0.140 0.000 1.180 197 Y CB 1.038 39.550 38.460 0.087 0.000 1.138 197 Y HN 0.662 nan 8.280 nan 0.000 0.510 198 I N 2.760 123.503 120.570 0.288 0.000 2.454 198 I HA -0.240 3.930 4.170 0.000 0.000 0.254 198 I C 2.254 178.459 176.117 0.148 0.000 1.156 198 I CA 1.925 63.348 61.300 0.205 0.000 1.433 198 I CB -0.233 37.876 38.000 0.182 0.000 1.082 198 I HN 0.681 nan 8.210 nan 0.000 0.432 199 T N -2.504 112.118 114.554 0.112 0.000 2.977 199 T HA -0.134 4.216 4.350 0.000 0.000 0.271 199 T C 1.603 176.336 174.700 0.055 0.000 1.105 199 T CA 1.190 63.318 62.100 0.046 0.000 1.116 199 T CB -0.611 68.240 68.868 -0.028 0.000 0.878 199 T HN 0.332 nan 8.240 nan 0.000 0.509 200 D N 2.063 122.538 120.400 0.126 0.000 2.144 200 D HA -0.043 4.598 4.640 0.000 0.000 0.200 200 D C 2.140 178.443 176.300 0.004 0.000 0.978 200 D CA 1.153 55.213 54.000 0.100 0.000 0.833 200 D CB -0.375 40.521 40.800 0.159 0.000 0.961 200 D HN 0.674 nan 8.370 nan 0.000 0.470 201 I N -1.425 119.142 120.570 -0.006 0.000 2.623 201 I HA -0.228 3.942 4.170 0.000 0.000 0.261 201 I C 1.768 177.642 176.117 -0.404 0.000 1.204 201 I CA 0.918 62.109 61.300 -0.182 0.000 1.444 201 I CB -0.256 37.714 38.000 -0.050 0.000 1.094 201 I HN -0.142 nan 8.210 nan 0.000 0.451 202 I N 2.225 122.663 120.570 -0.219 0.000 2.202 202 I HA -0.187 3.983 4.170 0.000 0.000 0.242 202 I C 3.012 179.023 176.117 -0.176 0.000 1.091 202 I CA 1.669 62.837 61.300 -0.219 0.000 1.368 202 I CB -1.700 36.227 38.000 -0.123 0.000 1.058 202 I HN 0.391 nan 8.210 nan 0.000 0.410 203 A N 1.150 123.913 122.820 -0.094 0.000 1.873 203 A HA -0.119 4.201 4.320 0.000 0.000 0.215 203 A C 2.395 179.963 177.584 -0.026 0.000 1.186 203 A CA 1.038 53.078 52.037 0.004 0.000 0.616 203 A CB -0.915 18.103 19.000 0.030 0.000 0.823 203 A HN 0.368 nan 8.150 nan 0.000 0.442 204 L N -0.655 120.499 121.223 -0.115 0.000 2.089 204 L HA -0.292 4.048 4.340 0.000 0.000 0.213 204 L C 2.983 179.729 176.870 -0.206 0.000 1.079 204 L CA 1.374 56.138 54.840 -0.126 0.000 0.758 204 L CB -0.517 41.463 42.059 -0.132 0.000 0.891 204 L HN 0.469 nan 8.230 nan 0.000 0.433 205 A N -1.547 120.975 122.820 -0.496 0.000 2.016 205 A HA -0.205 4.115 4.320 0.000 0.000 0.217 205 A C 2.111 179.675 177.584 -0.034 0.000 1.162 205 A CA 0.813 52.618 52.037 -0.386 0.000 0.662 205 A CB -0.570 17.920 19.000 -0.851 0.000 0.812 205 A HN 0.445 nan 8.150 nan 0.000 0.450 206 Y N 0.672 120.882 120.300 -0.150 0.000 2.184 206 Y HA -0.161 4.389 4.550 0.000 0.000 0.290 206 Y C 2.396 178.281 175.900 -0.026 0.000 1.129 206 Y CA 1.990 60.049 58.100 -0.069 0.000 1.144 206 Y CB -0.619 37.800 38.460 -0.069 0.000 0.995 206 Y HN 0.421 nan 8.280 nan 0.000 0.513 207 Q N 0.112 119.863 119.800 -0.082 0.000 2.135 207 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 207 Q C 1.668 177.617 176.000 -0.085 0.000 0.981 207 Q CA 1.812 57.535 55.803 -0.133 0.000 0.856 207 Q CB -0.215 28.507 28.738 -0.028 0.000 0.902 207 Q HN 0.632 nan 8.270 nan 0.000 0.425 208 E N -0.591 119.612 120.200 0.004 0.000 2.516 208 E HA -0.013 4.337 4.350 0.000 0.000 0.199 208 E C 0.730 177.344 176.600 0.022 0.000 1.069 208 E CA 0.313 56.749 56.400 0.061 0.000 0.876 208 E CB 0.066 29.883 29.700 0.195 0.000 0.843 208 E HN 0.526 nan 8.360 nan 0.000 0.530 209 G N 2.159 110.923 108.800 -0.060 0.000 2.160 209 G HA2 -0.328 3.632 3.960 0.000 0.000 0.251 209 G HA3 -0.328 3.632 3.960 0.000 0.000 0.251 209 G C 0.111 175.022 174.900 0.017 0.000 1.008 209 G CA 0.150 45.208 45.100 -0.070 0.000 0.724 209 G HN 0.177 nan 8.290 nan 0.000 0.514 210 R N 0.070 120.614 120.500 0.073 0.000 2.536 210 R HA 0.514 4.854 4.340 0.000 0.000 0.279 210 R C 0.195 176.573 176.300 0.130 0.000 1.001 210 R CA -0.649 55.522 56.100 0.119 0.000 1.027 210 R CB 1.206 31.624 30.300 0.195 0.000 1.096 210 R HN 0.420 nan 8.270 nan 0.000 0.502 211 E N 2.958 123.225 120.200 0.113 0.000 2.283 211 E HA 0.214 4.564 4.350 0.000 0.000 0.278 211 E C -1.010 175.631 176.600 0.068 0.000 1.027 211 E CA -0.444 56.015 56.400 0.099 0.000 0.843 211 E CB 1.073 30.817 29.700 0.074 0.000 1.062 211 E HN 0.469 nan 8.360 nan 0.000 0.401 212 I N 4.682 125.274 120.570 0.036 0.000 2.411 212 I HA 0.303 4.473 4.170 0.000 0.000 0.284 212 I C -1.522 174.582 176.117 -0.021 0.000 1.012 212 I CA -0.861 60.437 61.300 -0.003 0.000 1.119 212 I CB 1.231 39.203 38.000 -0.046 0.000 1.261 212 I HN 0.276 nan 8.210 nan 0.000 0.448 213 V N 7.298 127.202 119.914 -0.017 0.000 2.439 213 V HA 0.653 4.773 4.120 0.000 0.000 0.282 213 V C 0.658 176.717 176.094 -0.059 0.000 1.039 213 V CA -0.415 61.864 62.300 -0.035 0.000 0.913 213 V CB 1.251 33.059 31.823 -0.026 0.000 0.983 213 V HN 0.840 nan 8.190 nan 0.000 0.460 214 A N 4.900 127.665 122.820 -0.091 0.000 2.305 214 A HA 0.847 5.167 4.320 0.000 0.000 0.322 214 A C -0.576 176.860 177.584 -0.246 0.000 1.187 214 A CA -0.439 51.518 52.037 -0.132 0.000 0.825 214 A CB 1.237 20.169 19.000 -0.112 0.000 1.164 214 A HN 0.647 nan 8.150 nan 0.000 0.498 215 V N 2.556 122.320 119.914 -0.250 0.000 3.074 215 V HA 0.517 4.637 4.120 0.000 0.000 0.314 215 V C -0.704 175.205 176.094 -0.308 0.000 1.117 215 V CA -0.805 61.312 62.300 -0.304 0.000 1.014 215 V CB 2.088 33.839 31.823 -0.121 0.000 1.057 215 V HN 0.969 nan 8.190 nan 0.000 0.438 216 H N 1.969 121.032 119.070 -0.011 0.000 2.622 216 H HA 0.556 5.112 4.556 0.000 0.000 0.363 216 H C -2.572 172.749 175.328 -0.011 0.000 1.151 216 H CA -2.039 54.000 56.048 -0.016 0.000 1.184 216 H CB 2.169 31.922 29.762 -0.016 0.000 1.643 216 H HN 0.427 nan 8.280 nan 0.000 0.531 217 P HA 0.116 nan 4.420 nan 0.000 0.279 217 P C 0.513 177.844 177.300 0.052 0.000 1.252 217 P CA -0.510 62.626 63.100 0.061 0.000 0.811 217 P CB 1.812 33.533 31.700 0.036 0.000 1.035 218 Q N 0.734 120.558 119.800 0.039 0.000 2.084 218 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 218 Q C 0.536 176.548 176.000 0.021 0.000 0.978 218 Q CA 1.652 57.474 55.803 0.031 0.000 0.844 218 Q CB -0.056 28.699 28.738 0.028 0.000 0.898 218 Q HN 0.530 nan 8.270 nan 0.000 0.426 219 R N -0.286 120.225 120.500 0.019 0.000 2.686 219 R HA 0.311 4.651 4.340 0.000 0.000 0.286 219 R C 0.952 177.253 176.300 0.001 0.000 0.969 219 R CA -0.342 55.764 56.100 0.011 0.000 0.898 219 R CB 1.452 31.764 30.300 0.020 0.000 1.183 219 R HN 0.008 nan 8.270 nan 0.000 0.456 220 L N 1.435 122.651 121.223 -0.011 0.000 2.191 220 L HA -0.191 4.149 4.340 0.000 0.000 0.212 220 L C 1.920 178.777 176.870 -0.022 0.000 1.103 220 L CA 1.869 56.693 54.840 -0.027 0.000 0.769 220 L CB -0.082 41.960 42.059 -0.029 0.000 0.908 220 L HN 0.858 nan 8.230 nan 0.000 0.438 221 S N -1.063 114.635 115.700 -0.004 0.000 2.399 221 S HA -0.245 4.225 4.470 0.000 0.000 0.231 221 S C 1.584 176.181 174.600 -0.005 0.000 1.022 221 S CA 1.247 59.449 58.200 0.002 0.000 0.983 221 S CB -0.489 62.727 63.200 0.026 0.000 0.803 221 S HN 0.539 nan 8.310 nan 0.000 0.480 222 E N 0.791 120.992 120.200 0.002 0.000 2.273 222 E HA -0.097 4.253 4.350 0.000 0.000 0.198 222 E C 1.627 178.220 176.600 -0.012 0.000 1.002 222 E CA 1.467 57.869 56.400 0.003 0.000 0.828 222 E CB -0.263 29.446 29.700 0.015 0.000 0.747 222 E HN 0.765 nan 8.360 nan 0.000 0.491 223 V N -2.142 117.753 119.914 -0.031 0.000 3.346 223 V HA 0.172 4.292 4.120 0.000 0.000 0.309 223 V C 0.133 176.176 176.094 -0.085 0.000 1.457 223 V CA -0.439 61.828 62.300 -0.055 0.000 1.069 223 V CB 0.317 32.098 31.823 -0.069 0.000 0.944 223 V HN -0.090 nan 8.190 nan 0.000 0.449 224 E N 2.145 122.307 120.200 -0.063 0.000 2.360 224 E HA 0.468 4.818 4.350 0.000 0.000 0.269 224 E C 0.373 176.940 176.600 -0.055 0.000 1.022 224 E CA 0.593 56.958 56.400 -0.058 0.000 0.887 224 E CB 1.926 31.607 29.700 -0.032 0.000 0.990 224 E HN 0.584 nan 8.360 nan 0.000 0.426 225 G N 0.926 109.692 108.800 -0.056 0.000 2.461 225 G HA2 0.466 4.426 3.960 0.000 0.000 0.329 225 G HA3 0.466 4.426 3.960 0.000 0.000 0.329 225 G C -0.784 174.100 174.900 -0.027 0.000 1.170 225 G CA -0.498 44.572 45.100 -0.050 0.000 0.935 225 G HN 0.293 nan 8.290 nan 0.000 0.492 226 V N 1.611 121.512 119.914 -0.023 0.000 2.409 226 V HA 0.311 4.431 4.120 0.000 0.000 0.291 226 V C -0.133 175.943 176.094 -0.030 0.000 1.020 226 V CA -0.785 61.500 62.300 -0.024 0.000 0.848 226 V CB 1.594 33.401 31.823 -0.026 0.000 0.990 226 V HN 0.782 nan 8.190 nan 0.000 0.430 227 N N 3.166 121.845 118.700 -0.036 0.000 2.257 227 N HA 0.109 4.849 4.740 0.000 0.000 0.200 227 N C 0.108 175.573 175.510 -0.075 0.000 1.163 227 N CA 0.190 53.210 53.050 -0.050 0.000 0.891 227 N CB 0.861 39.325 38.487 -0.038 0.000 1.067 227 N HN 0.867 nan 8.380 nan 0.000 0.497 228 N N -1.174 117.491 118.700 -0.058 0.000 2.853 228 N HA 0.283 5.023 4.740 0.000 0.000 0.258 228 N C 0.216 175.703 175.510 -0.039 0.000 1.444 228 N CA -0.638 52.379 53.050 -0.055 0.000 0.837 228 N CB 1.169 39.649 38.487 -0.012 0.000 1.489 228 N HN -0.322 nan 8.380 nan 0.000 0.529 229 R N -0.828 119.663 120.500 -0.016 0.000 2.148 229 R HA 0.025 4.365 4.340 0.000 0.000 0.227 229 R C 1.368 177.679 176.300 0.018 0.000 1.103 229 R CA 0.690 56.792 56.100 0.004 0.000 0.983 229 R CB -0.538 29.782 30.300 0.034 0.000 0.874 229 R HN 0.488 nan 8.270 nan 0.000 0.451 230 L N 1.508 122.744 121.223 0.022 0.000 2.046 230 L HA -0.173 4.167 4.340 0.000 0.000 0.208 230 L C 1.936 178.815 176.870 0.014 0.000 1.077 230 L CA 1.782 56.635 54.840 0.021 0.000 0.747 230 L CB -0.359 41.713 42.059 0.022 0.000 0.896 230 L HN 0.101 nan 8.230 nan 0.000 0.432 231 Q N -1.045 118.759 119.800 0.006 0.000 2.119 231 Q HA -0.197 4.143 4.340 0.000 0.000 0.201 231 Q C 2.162 178.162 176.000 -0.001 0.000 0.972 231 Q CA 1.561 57.365 55.803 0.002 0.000 0.847 231 Q CB -0.388 28.347 28.738 -0.005 0.000 0.903 231 Q HN 0.466 nan 8.270 nan 0.000 0.433 232 L N 0.963 122.184 121.223 -0.003 0.000 2.046 232 L HA -0.176 4.164 4.340 0.000 0.000 0.208 232 L C 2.349 179.226 176.870 0.011 0.000 1.077 232 L CA 2.342 57.181 54.840 -0.001 0.000 0.747 232 L CB -0.910 41.153 42.059 0.007 0.000 0.896 232 L HN 0.235 nan 8.230 nan 0.000 0.432 233 S N -0.707 115.005 115.700 0.021 0.000 2.368 233 S HA -0.241 4.229 4.470 0.000 0.000 0.225 233 S C 2.149 176.766 174.600 0.028 0.000 1.030 233 S CA 1.165 59.381 58.200 0.028 0.000 0.999 233 S CB -0.658 62.560 63.200 0.030 0.000 0.844 233 S HN 0.534 nan 8.310 nan 0.000 0.459 234 R N 0.760 121.273 120.500 0.022 0.000 2.081 234 R HA 0.124 4.464 4.340 0.000 0.000 0.235 234 R C 2.439 178.754 176.300 0.026 0.000 1.131 234 R CA 1.612 57.726 56.100 0.023 0.000 0.960 234 R CB -0.624 29.687 30.300 0.018 0.000 0.856 234 R HN 0.420 nan 8.270 nan 0.000 0.436 235 L N 0.235 121.467 121.223 0.015 0.000 2.093 235 L HA -0.160 4.180 4.340 0.000 0.000 0.208 235 L C 2.485 179.377 176.870 0.037 0.000 1.085 235 L CA 1.072 55.919 54.840 0.012 0.000 0.755 235 L CB -0.328 41.716 42.059 -0.026 0.000 0.904 235 L HN 0.176 nan 8.230 nan 0.000 0.435 236 E N 0.484 120.704 120.200 0.034 0.000 2.058 236 E HA -0.254 4.096 4.350 0.000 0.000 0.194 236 E C 2.228 178.896 176.600 0.112 0.000 0.997 236 E CA 1.425 57.868 56.400 0.070 0.000 0.801 236 E CB 0.063 29.795 29.700 0.053 0.000 0.746 236 E HN 0.064 nan 8.360 nan 0.000 0.450 237 R N -0.051 120.495 120.500 0.076 0.000 2.081 237 R HA -0.034 4.306 4.340 0.000 0.000 0.235 237 R C 2.451 178.799 176.300 0.081 0.000 1.131 237 R CA 1.147 57.289 56.100 0.071 0.000 0.960 237 R CB -1.214 29.116 30.300 0.050 0.000 0.856 237 R HN 0.205 nan 8.270 nan 0.000 0.436 238 V N 0.101 120.065 119.914 0.083 0.000 2.295 238 V HA -0.267 3.853 4.120 0.000 0.000 0.246 238 V C 1.987 178.153 176.094 0.120 0.000 1.049 238 V CA 1.823 64.172 62.300 0.081 0.000 1.024 238 V CB -0.632 31.232 31.823 0.068 0.000 0.648 238 V HN 0.241 nan 8.190 nan 0.000 0.447 239 Y N 0.794 121.098 120.300 0.006 0.000 2.145 239 Y HA -0.242 4.308 4.550 0.000 0.000 0.286 239 Y C 2.727 178.651 175.900 0.040 0.000 1.145 239 Y CA 1.813 59.921 58.100 0.013 0.000 1.148 239 Y CB -0.242 38.213 38.460 -0.008 0.000 0.981 239 Y HN 0.210 nan 8.280 nan 0.000 0.507 240 Q N -0.407 119.451 119.800 0.097 0.000 2.061 240 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 240 Q C 2.630 178.638 176.000 0.013 0.000 0.984 240 Q CA 1.670 57.488 55.803 0.025 0.000 0.846 240 Q CB -1.015 27.769 28.738 0.077 0.000 0.902 240 Q HN 0.442 nan 8.270 nan 0.000 0.421 241 S N 0.530 116.248 115.700 0.030 0.000 2.359 241 S HA -0.185 4.285 4.470 0.000 0.000 0.224 241 S C 1.776 176.367 174.600 -0.016 0.000 1.035 241 S CA 1.437 59.651 58.200 0.022 0.000 1.018 241 S CB 0.015 63.231 63.200 0.027 0.000 0.876 241 S HN 0.380 nan 8.310 nan 0.000 0.448 242 E N 0.373 120.546 120.200 -0.045 0.000 2.077 242 E HA -0.171 4.179 4.350 0.000 0.000 0.193 242 E C 2.475 179.008 176.600 -0.112 0.000 0.989 242 E CA 1.273 57.631 56.400 -0.070 0.000 0.800 242 E CB -0.131 29.528 29.700 -0.068 0.000 0.746 242 E HN 0.617 nan 8.360 nan 0.000 0.452 243 Q N 0.081 119.760 119.800 -0.200 0.000 2.084 243 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 243 Q C 2.296 178.274 176.000 -0.038 0.000 0.978 243 Q CA 1.223 56.933 55.803 -0.154 0.000 0.844 243 Q CB -0.179 28.433 28.738 -0.209 0.000 0.898 243 Q HN 0.233 nan 8.270 nan 0.000 0.426 244 A N 1.701 124.525 122.820 0.007 0.000 1.877 244 A HA -0.234 4.086 4.320 0.000 0.000 0.216 244 A C 1.914 179.445 177.584 -0.089 0.000 1.186 244 A CA 1.496 53.511 52.037 -0.037 0.000 0.620 244 A CB -0.442 18.578 19.000 0.033 0.000 0.822 244 A HN 0.324 nan 8.150 nan 0.000 0.443 245 E N -0.064 120.102 120.200 -0.056 0.000 2.077 245 E HA -0.211 4.139 4.350 0.000 0.000 0.193 245 E C 2.058 178.624 176.600 -0.055 0.000 0.989 245 E CA 1.360 57.728 56.400 -0.053 0.000 0.800 245 E CB -0.227 29.453 29.700 -0.034 0.000 0.746 245 E HN 0.597 nan 8.360 nan 0.000 0.452 246 K N 0.633 121.004 120.400 -0.049 0.000 2.057 246 K HA -0.122 4.198 4.320 0.000 0.000 0.207 246 K C 2.308 178.882 176.600 -0.042 0.000 1.049 246 K CA 0.902 57.169 56.287 -0.033 0.000 0.931 246 K CB -0.155 32.333 32.500 -0.021 0.000 0.714 246 K HN 0.091 nan 8.250 nan 0.000 0.440 247 L N 0.776 121.951 121.223 -0.080 0.000 2.017 247 L HA -0.211 4.129 4.340 0.000 0.000 0.208 247 L C 2.346 179.115 176.870 -0.169 0.000 1.073 247 L CA 1.118 55.872 54.840 -0.144 0.000 0.745 247 L CB -0.443 41.471 42.059 -0.243 0.000 0.894 247 L HN 0.141 nan 8.230 nan 0.000 0.432 248 L N -0.662 120.467 121.223 -0.158 0.000 2.017 248 L HA -0.244 4.096 4.340 0.000 0.000 0.208 248 L C 2.473 179.292 176.870 -0.084 0.000 1.073 248 L CA 1.304 56.064 54.840 -0.133 0.000 0.745 248 L CB -0.495 41.495 42.059 -0.115 0.000 0.894 248 L HN 0.221 nan 8.230 nan 0.000 0.432 249 L N -0.476 120.712 121.223 -0.059 0.000 2.131 249 L HA -0.174 4.166 4.340 0.000 0.000 0.210 249 L C 2.515 179.373 176.870 -0.019 0.000 1.092 249 L CA 0.937 55.758 54.840 -0.033 0.000 0.759 249 L CB -0.635 41.411 42.059 -0.022 0.000 0.903 249 L HN 0.261 nan 8.230 nan 0.000 0.435 250 A N -0.630 122.180 122.820 -0.016 0.000 2.238 250 A HA 0.292 4.612 4.320 0.000 0.000 0.208 250 A C 1.681 179.283 177.584 0.030 0.000 1.177 250 A CA 0.811 52.867 52.037 0.031 0.000 0.804 250 A CB -0.321 18.735 19.000 0.094 0.000 0.823 250 A HN 0.531 nan 8.150 nan 0.000 0.482 251 G N -2.061 106.718 108.800 -0.034 0.000 2.163 251 G HA2 -0.149 3.811 3.960 0.000 0.000 0.213 251 G HA3 -0.149 3.811 3.960 0.000 0.000 0.213 251 G C 0.011 174.846 174.900 -0.108 0.000 0.991 251 G CA -0.034 45.042 45.100 -0.040 0.000 0.653 251 G HN 0.722 nan 8.290 nan 0.000 0.518 252 V N 1.526 121.308 119.914 -0.220 0.000 2.407 252 V HA 0.651 4.771 4.120 0.000 0.000 0.278 252 V C 0.639 176.596 176.094 -0.228 0.000 1.037 252 V CA -0.505 61.615 62.300 -0.299 0.000 0.900 252 V CB 1.527 33.049 31.823 -0.502 0.000 0.983 252 V HN 0.361 nan 8.190 nan 0.000 0.459 253 M N 7.021 126.517 119.600 -0.174 0.000 2.193 253 M HA 0.371 4.851 4.480 0.000 0.000 0.342 253 M C -0.796 175.394 176.300 -0.182 0.000 1.413 253 M CA 0.235 55.446 55.300 -0.148 0.000 1.191 253 M CB -0.159 32.382 32.600 -0.099 0.000 1.633 253 M HN 0.451 nan 8.290 nan 0.000 0.458 254 L N 6.105 127.200 121.223 -0.214 0.000 2.264 254 L HA 0.433 4.773 4.340 0.000 0.000 0.289 254 L C 1.201 177.994 176.870 -0.130 0.000 1.044 254 L CA -0.642 54.053 54.840 -0.241 0.000 0.807 254 L CB 0.985 42.823 42.059 -0.368 0.000 1.192 254 L HN 0.662 nan 8.230 nan 0.000 0.425 255 R N 1.152 121.602 120.500 -0.084 0.000 2.285 255 R HA -0.020 4.320 4.340 0.000 0.000 0.213 255 R C -0.331 175.953 176.300 -0.026 0.000 1.068 255 R CA 0.517 56.589 56.100 -0.046 0.000 1.004 255 R CB -0.168 30.116 30.300 -0.027 0.000 0.873 255 R HN 0.585 nan 8.270 nan 0.000 0.467 256 D N -0.802 119.584 120.400 -0.022 0.000 2.296 256 D HA 0.067 4.707 4.640 0.000 0.000 0.224 256 D C -2.107 174.204 176.300 0.019 0.000 1.324 256 D CA -1.368 52.633 54.000 0.002 0.000 0.940 256 D CB 1.376 42.190 40.800 0.023 0.000 1.492 256 D HN -0.177 nan 8.370 nan 0.000 0.531 257 P HA -0.088 nan 4.420 nan 0.000 0.223 257 P C 0.990 178.338 177.300 0.080 0.000 1.144 257 P CA 0.584 63.693 63.100 0.015 0.000 0.783 257 P CB 0.315 31.998 31.700 -0.027 0.000 0.771 258 A N -0.188 122.668 122.820 0.060 0.000 2.169 258 A HA 0.036 4.356 4.320 0.000 0.000 0.212 258 A C 1.644 179.276 177.584 0.080 0.000 1.153 258 A CA 0.295 52.370 52.037 0.063 0.000 0.756 258 A CB -0.482 18.543 19.000 0.041 0.000 0.813 258 A HN 0.105 nan 8.150 nan 0.000 0.471 259 R N -1.051 119.510 120.500 0.101 0.000 3.026 259 R HA 0.411 4.751 4.340 0.000 0.000 0.317 259 R C -1.599 174.808 176.300 0.179 0.000 1.278 259 R CA -0.108 56.055 56.100 0.105 0.000 1.407 259 R CB 0.265 30.612 30.300 0.078 0.000 1.368 259 R HN 0.341 nan 8.270 nan 0.000 0.612 260 F N 0.091 120.043 119.950 0.003 0.000 2.608 260 F HA 0.388 4.915 4.527 0.000 0.000 0.309 260 F C -1.740 174.065 175.800 0.008 0.000 1.103 260 F CA -0.921 57.078 58.000 -0.002 0.000 0.954 260 F CB 2.125 41.115 39.000 -0.017 0.000 1.267 260 F HN 0.040 nan 8.300 nan 0.000 0.444 261 D N 4.953 124.856 120.400 -0.827 0.000 2.863 261 D HA 0.467 5.107 4.640 0.000 0.000 0.245 261 D C -1.808 174.019 176.300 -0.787 0.000 1.211 261 D CA -0.230 53.432 54.000 -0.563 0.000 0.888 261 D CB 2.443 43.098 40.800 -0.243 0.000 1.483 261 D HN 0.500 nan 8.370 nan 0.000 0.533 262 L N 2.405 123.336 121.223 -0.486 0.000 2.319 262 L HA 0.544 4.884 4.340 0.000 0.000 0.281 262 L C -0.859 175.991 176.870 -0.033 0.000 1.005 262 L CA -0.315 54.375 54.840 -0.250 0.000 0.828 262 L CB 0.910 42.946 42.059 -0.039 0.000 1.227 262 L HN 0.377 nan 8.230 nan 0.000 0.415 263 R N 4.689 125.177 120.500 -0.020 0.000 2.868 263 R HA 0.705 5.045 4.340 0.000 0.000 0.289 263 R C -0.001 176.322 176.300 0.039 0.000 1.443 263 R CA -0.014 56.110 56.100 0.040 0.000 1.651 263 R CB 0.940 31.246 30.300 0.009 0.000 1.242 263 R HN 0.949 nan 8.270 nan 0.000 0.621 264 G N -0.281 108.560 108.800 0.068 0.000 2.564 264 G HA2 -0.015 3.945 3.960 0.000 0.000 0.139 264 G HA3 -0.015 3.945 3.960 0.000 0.000 0.139 264 G C -1.204 173.738 174.900 0.070 0.000 1.147 264 G CA -0.533 44.597 45.100 0.051 0.000 1.031 264 G HN 0.084 nan 8.290 nan 0.000 0.482 265 T N 1.276 115.863 114.554 0.056 0.000 2.881 265 T HA 0.625 4.975 4.350 0.000 0.000 0.291 265 T C -0.770 173.971 174.700 0.068 0.000 0.990 265 T CA -0.305 61.833 62.100 0.063 0.000 0.976 265 T CB 1.554 70.447 68.868 0.042 0.000 0.970 265 T HN 0.530 nan 8.240 nan 0.000 0.438 266 L N 3.291 124.571 121.223 0.097 0.000 2.282 266 L HA 0.585 4.925 4.340 0.000 0.000 0.288 266 L C -0.443 176.491 176.870 0.108 0.000 1.033 266 L CA -0.346 54.567 54.840 0.122 0.000 0.807 266 L CB 1.379 43.551 42.059 0.188 0.000 1.209 266 L HN 0.641 nan 8.230 nan 0.000 0.423 267 T N 3.637 118.232 114.554 0.068 0.000 2.807 267 T HA 0.562 4.912 4.350 0.000 0.000 0.279 267 T C -0.775 173.934 174.700 0.015 0.000 0.993 267 T CA -0.421 61.671 62.100 -0.012 0.000 0.970 267 T CB 0.869 69.716 68.868 -0.036 0.000 0.950 267 T HN 0.657 nan 8.240 nan 0.000 0.441 268 H N 0.177 119.230 119.070 -0.029 0.000 2.980 268 H HA 0.743 5.299 4.556 0.000 0.000 0.367 268 H C -0.089 175.194 175.328 -0.075 0.000 1.206 268 H CA -1.114 54.904 56.048 -0.051 0.000 1.126 268 H CB 1.246 30.992 29.762 -0.028 0.000 1.838 268 H HN 0.727 nan 8.280 nan 0.000 0.552 269 G N 0.398 109.211 108.800 0.021 0.000 2.782 269 G HA2 0.343 4.303 3.960 0.000 0.000 0.201 269 G HA3 0.343 4.303 3.960 0.000 0.000 0.201 269 G C -0.537 174.534 174.900 0.284 0.000 1.374 269 G CA -1.054 44.020 45.100 -0.043 0.000 1.039 269 G HN 0.665 nan 8.290 nan 0.000 0.576 270 R N -0.249 120.538 120.500 0.479 0.000 2.404 270 R HA 0.303 4.643 4.340 0.000 0.000 0.291 270 R C -0.618 175.782 176.300 0.167 0.000 1.025 270 R CA -0.199 56.069 56.100 0.280 0.000 0.991 270 R CB 0.392 30.808 30.300 0.194 0.000 1.053 270 R HN 0.496 nan 8.270 nan 0.000 0.479 271 D N 1.439 121.887 120.400 0.080 0.000 2.689 271 D HA -0.144 4.496 4.640 0.000 0.000 0.237 271 D C -0.725 175.585 176.300 0.018 0.000 1.148 271 D CA 0.711 54.729 54.000 0.030 0.000 0.656 271 D CB -0.941 39.874 40.800 0.024 0.000 1.050 271 D HN 0.150 nan 8.370 nan 0.000 0.426 272 V N 0.411 120.324 119.914 -0.002 0.000 2.607 272 V HA 0.225 4.345 4.120 0.000 0.000 0.289 272 V C 0.819 176.873 176.094 -0.066 0.000 1.053 272 V CA -0.003 62.282 62.300 -0.025 0.000 0.996 272 V CB 1.832 33.633 31.823 -0.036 0.000 0.995 272 V HN 0.028 nan 8.190 nan 0.000 0.476 273 E N 4.161 124.328 120.200 -0.055 0.000 2.199 273 E HA 0.588 4.938 4.350 0.000 0.000 0.265 273 E C -1.277 175.287 176.600 -0.061 0.000 0.882 273 E CA -0.459 55.901 56.400 -0.067 0.000 0.759 273 E CB 2.382 32.052 29.700 -0.050 0.000 1.148 273 E HN 0.515 nan 8.360 nan 0.000 0.412 274 I N 2.507 123.026 120.570 -0.084 0.000 2.410 274 I HA 0.226 4.396 4.170 0.000 0.000 0.286 274 I C -0.006 176.089 176.117 -0.038 0.000 1.009 274 I CA -0.751 60.520 61.300 -0.049 0.000 1.111 274 I CB 1.413 39.367 38.000 -0.077 0.000 1.262 274 I HN 0.476 nan 8.210 nan 0.000 0.443 275 D N 3.604 123.998 120.400 -0.010 0.000 2.440 275 D HA 0.164 4.804 4.640 0.000 0.000 0.269 275 D C 0.227 176.539 176.300 0.020 0.000 1.249 275 D CA 0.061 54.055 54.000 -0.009 0.000 1.055 275 D CB 1.176 41.966 40.800 -0.018 0.000 1.104 275 D HN 0.564 nan 8.370 nan 0.000 0.561 276 T N -0.518 114.045 114.554 0.015 0.000 2.855 276 T HA 0.049 4.399 4.350 0.000 0.000 0.314 276 T C 0.568 175.294 174.700 0.042 0.000 1.077 276 T CA -0.369 61.755 62.100 0.039 0.000 1.095 276 T CB 0.198 69.087 68.868 0.034 0.000 0.987 276 T HN 0.465 nan 8.240 nan 0.000 0.546 277 N N -0.599 118.145 118.700 0.074 0.000 2.735 277 N HA -0.136 4.604 4.740 0.000 0.000 0.248 277 N C -0.521 175.019 175.510 0.049 0.000 1.083 277 N CA 0.525 53.614 53.050 0.065 0.000 0.703 277 N CB -1.691 36.840 38.487 0.072 0.000 1.005 277 N HN 0.594 nan 8.380 nan 0.000 0.550 278 V N 1.088 121.051 119.914 0.082 0.000 2.644 278 V HA 0.490 4.610 4.120 0.000 0.000 0.295 278 V C 0.893 176.951 176.094 -0.060 0.000 1.053 278 V CA -0.399 61.937 62.300 0.059 0.000 0.987 278 V CB 2.003 33.920 31.823 0.155 0.000 1.006 278 V HN 0.087 nan 8.190 nan 0.000 0.472 279 I N 5.003 125.524 120.570 -0.081 0.000 2.466 279 I HA 0.454 4.624 4.170 0.000 0.000 0.289 279 I C -0.941 175.099 176.117 -0.129 0.000 1.026 279 I CA -0.519 60.682 61.300 -0.165 0.000 1.078 279 I CB 1.952 39.899 38.000 -0.088 0.000 1.249 279 I HN 0.294 nan 8.210 nan 0.000 0.429 280 I N 5.577 126.027 120.570 -0.201 0.000 2.378 280 I HA 0.427 4.597 4.170 0.000 0.000 0.291 280 I C -0.111 175.969 176.117 -0.062 0.000 0.992 280 I CA -0.388 60.859 61.300 -0.087 0.000 1.154 280 I CB 1.452 39.423 38.000 -0.048 0.000 1.315 280 I HN 0.636 nan 8.210 nan 0.000 0.448 281 E N 3.195 123.381 120.200 -0.023 0.000 2.288 281 E HA 0.632 4.982 4.350 0.000 0.000 0.268 281 E C 0.314 176.915 176.600 0.002 0.000 0.885 281 E CA -0.660 55.733 56.400 -0.012 0.000 0.767 281 E CB 2.494 32.187 29.700 -0.012 0.000 1.220 281 E HN 0.788 nan 8.360 nan 0.000 0.427 282 G N 2.594 111.396 108.800 0.005 0.000 2.575 282 G HA2 -0.316 3.644 3.960 0.000 0.000 0.267 282 G HA3 -0.316 3.644 3.960 0.000 0.000 0.267 282 G C -0.522 174.386 174.900 0.013 0.000 1.264 282 G CA -0.193 44.910 45.100 0.006 0.000 0.935 282 G HN 0.605 nan 8.290 nan 0.000 0.568 283 N N -0.477 118.230 118.700 0.011 0.000 2.419 283 N HA 0.531 5.271 4.740 0.000 0.000 0.264 283 N C -0.473 175.048 175.510 0.018 0.000 1.031 283 N CA -0.262 52.797 53.050 0.016 0.000 0.951 283 N CB 2.004 40.497 38.487 0.009 0.000 1.101 283 N HN 0.542 nan 8.380 nan 0.000 0.488 284 V N 1.603 121.534 119.914 0.028 0.000 2.709 284 V HA 0.509 4.629 4.120 0.000 0.000 0.308 284 V C -0.300 175.814 176.094 0.034 0.000 1.062 284 V CA -0.604 61.715 62.300 0.032 0.000 0.901 284 V CB 2.194 34.044 31.823 0.043 0.000 1.003 284 V HN 0.630 nan 8.190 nan 0.000 0.425 285 T N 6.090 120.657 114.554 0.021 0.000 2.812 285 T HA 0.666 5.016 4.350 0.000 0.000 0.282 285 T C -0.664 174.043 174.700 0.011 0.000 0.990 285 T CA -0.330 61.776 62.100 0.010 0.000 0.960 285 T CB 0.944 69.804 68.868 -0.013 0.000 0.948 285 T HN 0.369 nan 8.240 nan 0.000 0.438 286 L N 2.907 124.142 121.223 0.021 0.000 2.319 286 L HA 0.598 4.938 4.340 0.000 0.000 0.281 286 L C 1.125 177.977 176.870 -0.031 0.000 1.005 286 L CA -0.996 53.853 54.840 0.015 0.000 0.828 286 L CB 1.468 43.556 42.059 0.047 0.000 1.227 286 L HN 0.755 nan 8.230 nan 0.000 0.415 287 G N 1.172 109.933 108.800 -0.065 0.000 2.631 287 G HA2 0.114 4.074 3.960 0.000 0.000 0.271 287 G HA3 0.114 4.074 3.960 0.000 0.000 0.271 287 G C -0.002 174.814 174.900 -0.140 0.000 1.302 287 G CA -0.506 44.498 45.100 -0.160 0.000 1.002 287 G HN 0.562 nan 8.290 nan 0.000 0.519 288 H N -0.293 118.793 119.070 0.026 0.000 2.897 288 H HA 0.063 4.619 4.556 0.000 0.000 0.347 288 H C 0.996 176.332 175.328 0.014 0.000 1.068 288 H CA 0.738 56.800 56.048 0.023 0.000 1.426 288 H CB 0.347 30.117 29.762 0.014 0.000 1.410 288 H HN 0.660 nan 8.280 nan 0.000 0.597 289 R N -0.505 120.073 120.500 0.131 0.000 3.863 289 R HA -0.161 4.179 4.340 0.000 0.000 0.313 289 R C -0.166 176.153 176.300 0.033 0.000 1.202 289 R CA 0.317 56.455 56.100 0.063 0.000 0.852 289 R CB -1.894 28.439 30.300 0.056 0.000 1.292 289 R HN 0.216 nan 8.270 nan 0.000 0.519 290 V N 1.659 121.589 119.914 0.028 0.000 2.740 290 V HA 0.043 4.163 4.120 0.000 0.000 0.303 290 V C 0.915 177.010 176.094 0.001 0.000 1.054 290 V CA 0.540 62.848 62.300 0.013 0.000 1.106 290 V CB 1.184 33.014 31.823 0.011 0.000 0.957 290 V HN 0.081 nan 8.190 nan 0.000 0.486 291 K N 5.298 125.695 120.400 -0.004 0.000 2.413 291 K HA 0.527 4.847 4.320 0.000 0.000 0.257 291 K C -1.302 175.294 176.600 -0.007 0.000 0.946 291 K CA -0.705 55.574 56.287 -0.015 0.000 0.823 291 K CB 2.098 34.582 32.500 -0.028 0.000 1.109 291 K HN 0.364 nan 8.250 nan 0.000 0.427 292 I N 2.747 123.314 120.570 -0.004 0.000 2.328 292 I HA 0.162 4.332 4.170 0.000 0.000 0.287 292 I C 1.075 177.189 176.117 -0.006 0.000 1.012 292 I CA -0.365 60.938 61.300 0.006 0.000 1.195 292 I CB 0.648 38.664 38.000 0.027 0.000 1.350 292 I HN 0.662 nan 8.210 nan 0.000 0.464 293 G N 4.105 112.901 108.800 -0.007 0.000 2.664 293 G HA2 0.117 4.077 3.960 0.000 0.000 0.242 293 G HA3 0.117 4.077 3.960 0.000 0.000 0.242 293 G C 0.295 175.141 174.900 -0.090 0.000 1.225 293 G CA -0.184 44.905 45.100 -0.018 0.000 0.849 293 G HN 0.589 nan 8.290 nan 0.000 0.581 294 T N -0.877 113.590 114.554 -0.144 0.000 2.934 294 T HA 0.383 4.733 4.350 0.000 0.000 0.306 294 T C 1.670 176.070 174.700 -0.501 0.000 1.042 294 T CA 1.703 63.660 62.100 -0.238 0.000 1.145 294 T CB -0.083 68.659 68.868 -0.210 0.000 0.982 294 T HN 2.094 nan 8.240 nan 0.000 0.544 295 G N 3.021 111.654 108.800 -0.279 0.000 2.162 295 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 295 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 295 G C 0.588 175.453 174.900 -0.060 0.000 0.976 295 G CA 0.091 45.078 45.100 -0.188 0.000 0.655 295 G HN 0.986 nan 8.290 nan 0.000 0.533 296 C N -0.101 119.156 119.300 -0.070 0.000 2.657 296 C HA 0.557 5.017 4.460 0.000 0.000 0.404 296 C C 1.039 176.042 174.990 0.021 0.000 1.291 296 C CA -0.350 58.666 59.018 -0.003 0.000 2.218 296 C CB 1.206 28.946 27.740 -0.001 0.000 2.687 296 C HN 0.415 nan 8.230 nan 0.000 0.634 297 V N 4.836 124.768 119.914 0.030 0.000 2.376 297 V HA 0.372 4.492 4.120 0.000 0.000 0.287 297 V C -0.302 175.803 176.094 0.018 0.000 1.015 297 V CA -0.199 62.112 62.300 0.019 0.000 0.834 297 V CB 0.934 32.771 31.823 0.024 0.000 1.001 297 V HN 0.588 nan 8.190 nan 0.000 0.428 298 I N 4.914 125.492 120.570 0.014 0.000 2.330 298 I HA 0.539 4.709 4.170 0.000 0.000 0.289 298 I C -0.103 176.021 176.117 0.012 0.000 1.001 298 I CA -0.511 60.800 61.300 0.019 0.000 1.193 298 I CB 1.378 39.396 38.000 0.031 0.000 1.345 298 I HN 0.620 nan 8.210 nan 0.000 0.461 299 K N 6.304 126.711 120.400 0.011 0.000 2.471 299 K HA 0.338 4.658 4.320 0.000 0.000 0.252 299 K C -0.368 176.237 176.600 0.008 0.000 0.938 299 K CA -0.457 55.834 56.287 0.007 0.000 0.796 299 K CB 0.993 33.496 32.500 0.004 0.000 1.161 299 K HN 0.475 nan 8.250 nan 0.000 0.425 300 N N 2.034 120.739 118.700 0.008 0.000 2.686 300 N HA -0.156 4.584 4.740 0.000 0.000 0.261 300 N C -1.517 173.997 175.510 0.008 0.000 1.001 300 N CA 1.263 54.317 53.050 0.007 0.000 0.764 300 N CB -0.801 37.688 38.487 0.003 0.000 0.898 300 N HN 0.554 nan 8.380 nan 0.000 0.544 301 S N -1.108 114.599 115.700 0.010 0.000 2.618 301 S HA 0.714 5.184 4.470 0.000 0.000 0.277 301 S C -0.278 174.328 174.600 0.010 0.000 1.138 301 S CA -0.728 57.478 58.200 0.010 0.000 0.844 301 S CB 3.125 66.333 63.200 0.013 0.000 1.127 301 S HN 0.005 nan 8.310 nan 0.000 0.474 302 V N 2.106 122.025 119.914 0.007 0.000 2.531 302 V HA 0.541 4.661 4.120 0.000 0.000 0.301 302 V C -1.010 175.086 176.094 0.003 0.000 1.034 302 V CA -0.444 61.858 62.300 0.003 0.000 0.865 302 V CB 1.395 33.217 31.823 -0.002 0.000 0.995 302 V HN 0.749 nan 8.190 nan 0.000 0.424 303 I N 3.903 124.474 120.570 0.002 0.000 2.382 303 I HA 0.480 4.650 4.170 0.000 0.000 0.286 303 I C 1.045 177.159 176.117 -0.004 0.000 1.002 303 I CA -0.409 60.893 61.300 0.004 0.000 1.135 303 I CB 1.778 39.784 38.000 0.011 0.000 1.288 303 I HN 0.741 nan 8.210 nan 0.000 0.448 304 G N 4.498 113.297 108.800 -0.001 0.000 2.690 304 G HA2 0.047 4.007 3.960 0.000 0.000 0.239 304 G HA3 0.047 4.007 3.960 0.000 0.000 0.239 304 G C -0.163 174.739 174.900 0.003 0.000 1.233 304 G CA -0.432 44.667 45.100 -0.002 0.000 0.847 304 G HN 0.578 nan 8.290 nan 0.000 0.588 305 D N 0.416 120.823 120.400 0.011 0.000 2.478 305 D HA 0.073 4.713 4.640 0.000 0.000 0.234 305 D C 0.822 177.144 176.300 0.037 0.000 1.154 305 D CA 0.567 54.590 54.000 0.039 0.000 0.874 305 D CB 0.556 41.410 40.800 0.090 0.000 1.198 305 D HN 0.503 nan 8.370 nan 0.000 0.455 306 D N -1.007 119.418 120.400 0.043 0.000 3.006 306 D HA -0.205 4.435 4.640 0.000 0.000 0.208 306 D C -0.039 176.270 176.300 0.015 0.000 1.116 306 D CA 0.633 54.649 54.000 0.027 0.000 0.998 306 D CB -1.421 39.394 40.800 0.025 0.000 1.124 306 D HN 0.359 nan 8.370 nan 0.000 0.413 307 c N 1.290 119.899 118.600 0.014 0.000 2.689 307 c HA 0.247 4.817 4.570 0.000 0.000 0.409 307 c C 0.962 175.056 174.090 0.007 0.000 1.293 307 c CA -0.064 56.271 56.329 0.011 0.000 2.136 307 c CB 0.411 42.928 42.510 0.012 0.000 2.719 307 c HN 0.078 nan 8.230 nan 0.000 0.644 308 E N 2.169 122.373 120.200 0.006 0.000 2.224 308 E HA 0.454 4.804 4.350 0.000 0.000 0.265 308 E C -1.074 175.535 176.600 0.015 0.000 0.878 308 E CA -0.456 55.945 56.400 0.001 0.000 0.759 308 E CB 1.317 31.010 29.700 -0.013 0.000 1.164 308 E HN 0.391 nan 8.360 nan 0.000 0.414 309 I N 2.302 122.883 120.570 0.019 0.000 2.339 309 I HA 0.223 4.393 4.170 0.000 0.000 0.290 309 I C 0.529 176.675 176.117 0.048 0.000 0.994 309 I CA -0.637 60.682 61.300 0.032 0.000 1.191 309 I CB 1.014 39.030 38.000 0.026 0.000 1.343 309 I HN 0.363 nan 8.210 nan 0.000 0.458 310 S N 7.694 123.443 115.700 0.081 0.000 2.589 310 S HA 0.243 4.713 4.470 0.000 0.000 0.265 310 S C -2.222 172.429 174.600 0.084 0.000 1.342 310 S CA -0.627 57.660 58.200 0.145 0.000 1.005 310 S CB -0.060 63.244 63.200 0.173 0.000 0.909 310 S HN 0.436 nan 8.310 nan 0.000 0.555 311 P HA 0.064 nan 4.420 nan 0.000 0.267 311 P C -0.531 176.737 177.300 -0.054 0.000 1.200 311 P CA 0.275 63.294 63.100 -0.135 0.000 0.772 311 P CB -0.161 31.440 31.700 -0.165 0.000 0.855 312 Y N -1.544 118.776 120.300 0.034 0.000 3.589 312 Y HA -0.237 4.313 4.550 0.000 0.000 0.218 312 Y C 0.420 176.331 175.900 0.018 0.000 1.234 312 Y CA 0.271 58.382 58.100 0.018 0.000 1.576 312 Y CB -2.764 35.697 38.460 0.001 0.000 1.487 312 Y HN 0.235 nan 8.280 nan 0.000 0.616 313 T N 0.521 115.131 114.554 0.094 0.000 2.882 313 T HA 0.573 4.923 4.350 0.000 0.000 0.287 313 T C 0.231 174.967 174.700 0.060 0.000 0.992 313 T CA -0.673 61.472 62.100 0.074 0.000 1.076 313 T CB 1.910 70.810 68.868 0.054 0.000 0.961 313 T HN 0.009 nan 8.240 nan 0.000 0.490 314 V N 4.083 124.029 119.914 0.053 0.000 2.350 314 V HA 0.352 4.472 4.120 0.000 0.000 0.276 314 V C -0.186 175.927 176.094 0.031 0.000 1.028 314 V CA -0.613 61.710 62.300 0.040 0.000 0.860 314 V CB 1.460 33.304 31.823 0.036 0.000 0.990 314 V HN 0.681 nan 8.190 nan 0.000 0.453 315 V N 5.335 125.265 119.914 0.026 0.000 2.334 315 V HA 0.474 4.594 4.120 0.000 0.000 0.281 315 V C -0.091 176.014 176.094 0.017 0.000 1.016 315 V CA -0.425 61.888 62.300 0.022 0.000 0.832 315 V CB 1.451 33.287 31.823 0.022 0.000 0.999 315 V HN 0.956 nan 8.190 nan 0.000 0.439 316 E N 3.290 123.498 120.200 0.015 0.000 2.266 316 E HA 0.354 4.704 4.350 0.000 0.000 0.268 316 E C -0.625 175.980 176.600 0.009 0.000 0.879 316 E CA -0.630 55.777 56.400 0.011 0.000 0.762 316 E CB 1.333 31.039 29.700 0.010 0.000 1.199 316 E HN 0.695 nan 8.360 nan 0.000 0.422 317 D N 1.229 121.633 120.400 0.007 0.000 2.702 317 D HA -0.225 4.415 4.640 0.000 0.000 0.233 317 D C -1.060 175.243 176.300 0.006 0.000 1.164 317 D CA 1.379 55.382 54.000 0.005 0.000 0.638 317 D CB -1.051 39.751 40.800 0.004 0.000 1.041 317 D HN 0.438 nan 8.370 nan 0.000 0.422 318 A N 0.604 123.429 122.820 0.008 0.000 2.355 318 A HA 0.561 4.881 4.320 0.000 0.000 0.317 318 A C -0.008 177.580 177.584 0.007 0.000 1.094 318 A CA -0.670 51.371 52.037 0.008 0.000 0.764 318 A CB 1.590 20.596 19.000 0.010 0.000 1.230 318 A HN 0.082 nan 8.150 nan 0.000 0.448 319 N N 2.738 121.442 118.700 0.006 0.000 2.476 319 N HA 0.409 5.149 4.740 0.000 0.000 0.257 319 N C -1.441 174.073 175.510 0.006 0.000 0.970 319 N CA -0.168 52.885 53.050 0.005 0.000 0.938 319 N CB 0.683 39.172 38.487 0.003 0.000 1.144 319 N HN 0.614 nan 8.380 nan 0.000 0.500 320 L N 2.472 123.699 121.223 0.007 0.000 2.282 320 L HA 0.502 4.842 4.340 0.000 0.000 0.288 320 L C 0.866 177.740 176.870 0.008 0.000 1.033 320 L CA -0.947 53.898 54.840 0.009 0.000 0.807 320 L CB 1.413 43.479 42.059 0.011 0.000 1.209 320 L HN 0.455 nan 8.230 nan 0.000 0.423 321 A N 3.051 125.876 122.820 0.008 0.000 2.498 321 A HA 0.500 4.820 4.320 0.000 0.000 0.239 321 A C 0.714 178.304 177.584 0.010 0.000 1.068 321 A CA -0.052 51.990 52.037 0.008 0.000 0.766 321 A CB 0.302 19.307 19.000 0.009 0.000 1.003 321 A HN 0.852 nan 8.150 nan 0.000 0.497 322 A N 1.668 124.495 122.820 0.011 0.000 2.586 322 A HA 0.481 4.801 4.320 0.000 0.000 0.231 322 A C 1.510 179.102 177.584 0.014 0.000 1.055 322 A CA 0.989 53.034 52.037 0.014 0.000 0.756 322 A CB -0.758 18.253 19.000 0.018 0.000 0.988 322 A HN 2.768 nan 8.150 nan 0.000 0.509 323 A N -0.332 122.496 122.820 0.015 0.000 2.899 323 A HA -0.174 4.146 4.320 0.000 0.000 0.257 323 A C 1.077 178.667 177.584 0.010 0.000 1.335 323 A CA 1.084 53.129 52.037 0.012 0.000 0.924 323 A CB -2.886 16.121 19.000 0.011 0.000 1.105 323 A HN 2.586 nan 8.150 nan 0.000 0.765 324 c N -1.222 117.385 118.600 0.012 0.000 2.656 324 c HA 0.718 5.288 4.570 0.000 0.000 0.391 324 c C 0.725 174.823 174.090 0.013 0.000 1.300 324 c CA 0.317 56.654 56.329 0.013 0.000 2.302 324 c CB 0.549 43.067 42.510 0.014 0.000 2.655 324 c HN 0.959 nan 8.230 nan 0.000 0.656 325 T N 4.260 118.824 114.554 0.016 0.000 3.150 325 T HA 0.357 4.707 4.350 0.000 0.000 0.383 325 T C -0.299 174.418 174.700 0.029 0.000 1.313 325 T CA -0.063 62.049 62.100 0.020 0.000 1.235 325 T CB -0.227 68.652 68.868 0.018 0.000 1.088 325 T HN 0.566 nan 8.240 nan 0.000 0.556 326 I N 3.557 124.147 120.570 0.033 0.000 2.301 326 I HA 0.597 4.767 4.170 0.000 0.000 0.292 326 I C 1.102 177.253 176.117 0.056 0.000 1.046 326 I CA 0.409 61.732 61.300 0.039 0.000 1.282 326 I CB -0.107 37.913 38.000 0.034 0.000 1.409 326 I HN 0.851 nan 8.210 nan 0.000 0.484 327 G N 8.361 117.195 108.800 0.057 0.000 2.462 327 G HA2 -0.056 3.904 3.960 0.000 0.000 0.685 327 G HA3 -0.056 3.904 3.960 0.000 0.000 0.685 327 G C -2.508 172.442 174.900 0.084 0.000 1.295 327 G CA -0.675 44.468 45.100 0.071 0.000 0.941 327 G HN 0.362 nan 8.290 nan 0.000 0.554 328 P HA 0.399 nan 4.420 nan 0.000 0.217 328 P C 0.383 177.792 177.300 0.182 0.000 1.153 328 P CA 1.635 64.791 63.100 0.093 0.000 0.843 328 P CB 0.208 31.937 31.700 0.049 0.000 0.794 329 F N 0.000 119.965 119.950 0.025 0.000 2.286 329 F HA 0.000 4.527 4.527 0.000 0.000 0.279 329 F CA 0.000 58.014 58.000 0.023 0.000 1.383 329 F CB 0.000 39.010 39.000 0.016 0.000 1.145 329 F HN 0.000 nan 8.300 nan 0.000 0.574