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 1m8q_1_Z DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEHGIITNWD DMEKIWHHTF YNELRVAPEE DATA SEQUENCE HPTLLTEAPL NPKANREKMT QIMFETFNVP AMYVAIQAVL SLYASGRTTG DATA SEQUENCE IVLDSGDGVT HNVPIYEGYA LPHAIMRLDL AGRDLTDYLM KILTERGYSF DATA SEQUENCE VTTAEREIVR DIKEKLCYVA LDFENEMATA ASSSSLEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPET LFQPSFIGME SAGIHETTYN SIMKCDIDIR KDLYANNVMS DATA SEQUENCE GGTTMYPGIA DRMQKEITAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWITKQ EYDEAGPSIV HR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.287 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 2 E N 1.388 121.568 120.200 -0.035 0.000 2.196 2 E HA -0.235 4.048 4.350 -0.112 0.000 0.222 2 E C 1.032 177.579 176.600 -0.089 0.000 1.072 2 E CA 2.707 59.069 56.400 -0.063 0.000 0.902 2 E CB -0.205 29.461 29.700 -0.056 0.000 0.780 2 E HN 0.669 nan 8.360 nan 0.000 0.467 3 D N -2.151 118.212 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.586 4.640 -0.112 0.000 0.223 3 D C 1.304 177.616 176.300 0.020 0.000 1.186 3 D CA 0.138 54.100 54.000 -0.064 0.000 0.821 3 D CB -0.485 40.228 40.800 -0.144 0.000 1.072 3 D HN 0.201 nan 8.370 nan 0.000 0.518 4 E N 1.358 121.580 120.200 0.037 0.000 2.085 4 E HA -0.227 4.056 4.350 -0.112 0.000 0.194 4 E C 1.352 177.999 176.600 0.079 0.000 0.994 4 E CA 2.186 58.626 56.400 0.067 0.000 0.801 4 E CB 0.037 29.765 29.700 0.047 0.000 0.743 4 E HN 0.404 nan 8.360 nan 0.000 0.453 5 T N -1.977 112.610 114.554 0.056 0.000 2.851 5 T HA -0.034 4.249 4.350 -0.112 0.000 0.262 5 T C 1.971 176.766 174.700 0.159 0.000 1.043 5 T CA 1.442 63.580 62.100 0.063 0.000 1.140 5 T CB -0.626 68.244 68.868 0.002 0.000 0.872 5 T HN 0.018 nan 8.240 nan 0.000 0.446 6 T N 2.222 116.860 114.554 0.139 0.000 3.035 6 T HA 0.385 4.668 4.350 -0.112 0.000 0.268 6 T C 1.033 175.915 174.700 0.304 0.000 1.109 6 T CA 0.507 62.735 62.100 0.213 0.000 1.119 6 T CB -0.460 68.356 68.868 -0.086 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.749 124.690 122.820 0.202 0.000 2.409 7 A HA 0.578 4.831 4.320 -0.112 0.000 0.262 7 A C 0.060 177.757 177.584 0.188 0.000 1.113 7 A CA -0.394 51.743 52.037 0.168 0.000 0.790 7 A CB 0.034 19.189 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.377 123.659 121.223 0.099 0.000 2.344 8 L HA 0.634 4.907 4.340 -0.112 0.000 0.272 8 L C -0.657 176.218 176.870 0.009 0.000 1.035 8 L CA -0.897 53.929 54.840 -0.023 0.000 0.807 8 L CB 1.699 43.703 42.059 -0.093 0.000 1.237 8 L HN 0.389 nan 8.230 nan 0.000 0.442 9 V N 1.279 121.184 119.914 -0.015 0.000 2.482 9 V HA 0.240 4.292 4.120 -0.112 0.000 0.295 9 V C -0.812 175.360 176.094 0.130 0.000 1.026 9 V CA -0.549 61.705 62.300 -0.077 0.000 0.856 9 V CB 1.913 33.411 31.823 -0.541 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.420 123.773 119.300 0.088 0.000 2.316 10 C HA 0.653 5.046 4.460 -0.112 0.000 0.324 10 C C -0.525 174.554 174.990 0.148 0.000 1.226 10 C CA -0.459 58.644 59.018 0.142 0.000 1.450 10 C CB 0.262 28.037 27.740 0.059 0.000 2.123 10 C HN 0.951 nan 8.230 nan 0.000 0.454 11 D N 4.809 125.339 120.400 0.217 0.000 2.412 11 D HA 0.269 4.842 4.640 -0.112 0.000 0.224 11 D C -0.292 176.058 176.300 0.084 0.000 1.093 11 D CA 0.097 54.197 54.000 0.165 0.000 0.850 11 D CB 0.540 41.492 40.800 0.254 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.898 121.644 118.700 0.077 0.000 2.408 12 N HA 0.430 5.103 4.740 -0.112 0.000 0.257 12 N C 0.178 175.684 175.510 -0.007 0.000 1.064 12 N CA -0.229 52.831 53.050 0.017 0.000 0.952 12 N CB 1.798 40.322 38.487 0.062 0.000 1.093 12 N HN 0.458 nan 8.380 nan 0.000 0.490 13 G N 0.050 108.821 108.800 -0.049 0.000 2.644 13 G HA2 0.265 4.158 3.960 -0.112 0.000 0.307 13 G HA3 0.265 4.158 3.960 -0.112 0.000 0.307 13 G C 0.484 175.361 174.900 -0.037 0.000 1.250 13 G CA -0.420 44.665 45.100 -0.025 0.000 0.996 13 G HN 0.382 nan 8.290 nan 0.000 0.489 14 S N -0.822 114.872 115.700 -0.010 0.000 2.406 14 S HA 0.008 4.411 4.470 -0.112 0.000 0.228 14 S C 2.061 176.697 174.600 0.060 0.000 1.020 14 S CA 1.427 59.625 58.200 -0.002 0.000 0.965 14 S CB 0.057 63.239 63.200 -0.030 0.000 0.798 14 S HN 0.804 nan 8.310 nan 0.000 0.488 15 G N 0.071 108.897 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.256 3.960 -0.112 0.000 0.201 15 G HA3 0.363 4.256 3.960 -0.112 0.000 0.201 15 G C 0.023 174.930 174.900 0.012 0.000 1.102 15 G CA 0.017 45.171 45.100 0.090 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.208 122.407 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.912 4.340 -0.112 0.000 0.269 16 L C -0.356 176.390 176.870 -0.207 0.000 1.005 16 L CA -1.167 53.605 54.840 -0.112 0.000 0.819 16 L CB 1.815 43.843 42.059 -0.050 0.000 1.311 16 L HN -0.125 nan 8.230 nan 0.000 0.423 17 V N 2.166 121.818 119.914 -0.436 0.000 2.539 17 V HA 0.503 4.556 4.120 -0.112 0.000 0.292 17 V C -0.178 175.710 176.094 -0.343 0.000 1.045 17 V CA -0.820 61.192 62.300 -0.481 0.000 0.945 17 V CB 1.801 33.050 31.823 -0.958 0.000 0.993 17 V HN 0.598 nan 8.190 nan 0.000 0.464 18 K N 2.942 123.242 120.400 -0.167 0.000 2.323 18 K HA 0.879 5.132 4.320 -0.112 0.000 0.259 18 K C -0.481 176.036 176.600 -0.138 0.000 0.947 18 K CA -0.057 56.096 56.287 -0.224 0.000 0.819 18 K CB 1.975 34.370 32.500 -0.174 0.000 1.109 18 K HN 0.955 nan 8.250 nan 0.000 0.429 19 A N 1.096 123.768 122.820 -0.247 0.000 2.593 19 A HA 0.960 5.213 4.320 -0.112 0.000 0.290 19 A C -0.579 176.944 177.584 -0.101 0.000 1.126 19 A CA -0.203 51.847 52.037 0.022 0.000 0.695 19 A CB 1.685 20.698 19.000 0.022 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.319 107.496 108.800 0.026 0.000 2.352 20 G HA2 0.503 4.396 3.960 -0.112 0.000 0.283 20 G HA3 0.503 4.396 3.960 -0.112 0.000 0.283 20 G C -1.665 173.145 174.900 -0.149 0.000 1.308 20 G CA -0.750 44.317 45.100 -0.055 0.000 0.892 20 G HN 0.898 nan 8.290 nan 0.000 0.504 21 F N 1.372 121.522 119.950 0.334 0.000 2.443 21 F HA 0.699 5.159 4.527 -0.112 0.000 0.335 21 F C 1.014 176.930 175.800 0.193 0.000 1.104 21 F CA -0.044 58.081 58.000 0.208 0.000 1.013 21 F CB 2.064 41.143 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.982 124.927 122.820 0.207 0.000 2.520 22 A HA 0.463 4.716 4.320 -0.112 0.000 0.245 22 A C 1.119 178.786 177.584 0.139 0.000 1.072 22 A CA 0.934 53.004 52.037 0.055 0.000 0.761 22 A CB -0.674 18.355 19.000 0.049 0.000 1.004 22 A HN 1.432 nan 8.150 nan 0.000 0.499 23 G N 2.208 111.064 108.800 0.094 0.000 2.799 23 G HA2 -0.169 3.724 3.960 -0.112 0.000 0.200 23 G HA3 -0.169 3.724 3.960 -0.112 0.000 0.200 23 G C 0.042 175.035 174.900 0.154 0.000 1.206 23 G CA 0.117 45.284 45.100 0.113 0.000 0.827 23 G HN 0.763 nan 8.290 nan 0.000 0.511 24 D N 1.418 121.970 120.400 0.254 0.000 2.364 24 D HA 0.249 4.822 4.640 -0.112 0.000 0.236 24 D C 0.594 177.075 176.300 0.301 0.000 1.221 24 D CA 0.161 54.325 54.000 0.273 0.000 0.891 24 D CB 0.645 41.652 40.800 0.345 0.000 1.190 24 D HN 0.292 nan 8.370 nan 0.000 0.449 25 D N -0.792 119.736 120.400 0.214 0.000 2.333 25 D HA 0.175 4.748 4.640 -0.112 0.000 0.208 25 D C 0.179 176.618 176.300 0.231 0.000 0.984 25 D CA 0.490 54.607 54.000 0.196 0.000 0.873 25 D CB 0.683 41.551 40.800 0.113 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.031 123.924 122.820 0.122 0.000 2.606 26 A HA 0.504 4.757 4.320 -0.112 0.000 0.293 26 A C -2.714 174.417 177.584 -0.756 0.000 1.082 26 A CA -1.178 50.747 52.037 -0.186 0.000 0.685 26 A CB 1.559 20.483 19.000 -0.127 0.000 1.284 26 A HN -0.245 nan 8.150 nan 0.000 0.408 27 P HA 0.109 nan 4.420 nan 0.000 0.264 27 P C 0.172 177.046 177.300 -0.709 0.000 1.193 27 P CA 0.104 62.269 63.100 -1.558 0.000 0.763 27 P CB 0.893 31.635 31.700 -1.596 0.000 0.810 28 R N 3.297 123.528 120.500 -0.447 0.000 2.148 28 R HA 0.113 4.385 4.340 -0.112 0.000 0.223 28 R C 0.394 176.605 176.300 -0.149 0.000 1.088 28 R CA 1.088 57.086 56.100 -0.171 0.000 0.985 28 R CB -0.304 30.001 30.300 0.008 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.447 122.261 122.820 -0.187 0.000 2.381 29 A HA 0.636 4.889 4.320 -0.112 0.000 0.299 29 A C -1.544 176.040 177.584 -0.000 0.000 1.049 29 A CA -0.686 51.339 52.037 -0.021 0.000 0.715 29 A CB 1.914 20.966 19.000 0.088 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.728 122.709 119.914 0.110 0.000 2.623 30 V HA 0.816 4.869 4.120 -0.112 0.000 0.304 30 V C -0.967 175.295 176.094 0.280 0.000 1.054 30 V CA -0.482 61.855 62.300 0.062 0.000 0.882 30 V CB 0.859 32.668 31.823 -0.024 0.000 1.002 30 V HN 1.174 nan 8.190 nan 0.000 0.424 31 F N 3.588 123.521 119.950 -0.029 0.000 2.703 31 F HA 0.827 5.286 4.527 -0.113 0.000 0.308 31 F C -3.137 172.645 175.800 -0.030 0.000 1.126 31 F CA -2.420 55.570 58.000 -0.017 0.000 0.959 31 F CB 1.339 40.343 39.000 0.005 0.000 1.297 31 F HN 0.316 nan 8.300 nan 0.000 0.441 32 P HA 0.022 nan 4.420 nan 0.000 0.269 32 P C -0.259 176.997 177.300 -0.074 0.000 1.209 32 P CA 0.014 63.109 63.100 -0.009 0.000 0.776 32 P CB 1.411 33.100 31.700 -0.018 0.000 0.876 33 S N 2.338 117.930 115.700 -0.180 0.000 3.548 33 S HA 0.262 4.665 4.470 -0.112 0.000 0.195 33 S C 0.330 174.722 174.600 -0.347 0.000 1.432 33 S CA -0.581 57.483 58.200 -0.227 0.000 1.087 33 S CB -1.275 61.823 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.359 120.732 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.774 4.170 -0.112 0.000 0.310 34 I C -0.477 175.507 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.778 61.300 -0.406 0.000 1.033 34 I CB 1.439 39.175 38.000 -0.440 0.000 1.230 34 I HN -0.172 nan 8.210 nan 0.000 0.447 35 V N 1.560 121.364 119.914 -0.184 0.000 2.532 35 V HA 0.626 4.679 4.120 -0.112 0.000 0.294 35 V C 0.209 176.260 176.094 -0.072 0.000 1.036 35 V CA -0.439 61.798 62.300 -0.105 0.000 0.876 35 V CB 1.742 33.509 31.823 -0.093 0.000 1.012 35 V HN 1.045 nan 8.190 nan 0.000 0.432 36 G N 3.128 111.917 108.800 -0.017 0.000 2.371 36 G HA2 0.705 4.598 3.960 -0.112 0.000 0.326 36 G HA3 0.705 4.598 3.960 -0.112 0.000 0.326 36 G C -0.826 174.111 174.900 0.063 0.000 1.127 36 G CA -0.679 44.429 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.271 122.793 120.500 0.037 0.000 2.435 37 R HA 0.437 4.710 4.340 -0.112 0.000 0.308 37 R C -2.454 173.868 176.300 0.037 0.000 0.975 37 R CA -2.337 53.785 56.100 0.035 0.000 0.867 37 R CB 1.890 32.191 30.300 0.001 0.000 1.171 37 R HN 0.344 nan 8.270 nan 0.000 0.470 38 P HA -0.018 nan 4.420 nan 0.000 0.262 38 P C -0.237 177.050 177.300 -0.022 0.000 1.199 38 P CA 0.124 63.255 63.100 0.051 0.000 0.763 38 P CB 0.774 32.537 31.700 0.105 0.000 0.790 39 R N 2.027 122.483 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.204 4.340 -0.112 0.000 0.224 39 R C 0.241 176.231 176.300 -0.516 0.000 1.101 39 R CA 1.054 56.994 56.100 -0.266 0.000 0.995 39 R CB -0.367 29.741 30.300 -0.320 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.140 117.941 119.070 0.017 0.000 2.928 40 H HA 0.237 4.726 4.556 -0.113 0.000 0.371 40 H C -0.648 174.691 175.328 0.019 0.000 1.186 40 H CA -0.888 55.169 56.048 0.015 0.000 1.134 40 H CB 1.191 30.959 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.113 120.999 119.800 0.143 0.000 2.261 41 Q HA 0.587 4.860 4.340 -0.112 0.000 0.252 41 Q C 0.274 176.321 176.000 0.078 0.000 0.915 41 Q CA -0.096 55.758 55.803 0.086 0.000 0.915 41 Q CB 1.702 30.475 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.265 108.573 108.800 0.064 0.000 2.324 42 G HA2 0.401 4.294 3.960 -0.112 0.000 0.293 42 G HA3 0.401 4.294 3.960 -0.112 0.000 0.293 42 G C -1.408 173.526 174.900 0.055 0.000 1.297 42 G CA -0.124 45.007 45.100 0.051 0.000 0.853 42 G HN 0.652 nan 8.290 nan 0.000 0.535 43 V N -2.792 117.150 119.914 0.047 0.000 3.130 43 V HA 0.901 4.954 4.120 -0.112 0.000 0.310 43 V C 0.015 176.138 176.094 0.049 0.000 1.158 43 V CA -1.354 60.977 62.300 0.053 0.000 1.029 43 V CB 2.005 33.851 31.823 0.038 0.000 1.057 43 V HN 0.911 nan 8.190 nan 0.000 0.436 44 M N 1.479 121.116 119.600 0.061 0.000 2.291 44 M HA 0.458 4.871 4.480 -0.112 0.000 0.324 44 M C -0.037 176.284 176.300 0.035 0.000 1.148 44 M CA -0.653 54.675 55.300 0.047 0.000 1.104 44 M CB 1.332 33.968 32.600 0.060 0.000 1.483 44 M HN 0.581 nan 8.290 nan 0.000 0.467 45 V N 2.513 122.442 119.914 0.025 0.000 2.434 45 V HA 0.257 4.310 4.120 -0.112 0.000 0.281 45 V C 1.295 177.402 176.094 0.021 0.000 1.005 45 V CA 1.685 63.997 62.300 0.020 0.000 1.089 45 V CB -0.351 31.480 31.823 0.014 0.000 0.978 45 V HN 1.180 nan 8.190 nan 0.000 0.474 46 G N 4.469 113.281 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.657 3.960 -0.112 0.000 0.235 46 G HA3 -0.236 3.657 3.960 -0.112 0.000 0.235 46 G C -0.119 174.793 174.900 0.020 0.000 0.997 46 G CA 0.205 45.316 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 1.001 120.617 119.600 0.027 0.000 2.494 47 M HA 0.682 5.095 4.480 -0.112 0.000 0.300 47 M C 1.100 177.412 176.300 0.021 0.000 1.189 47 M CA 0.495 55.811 55.300 0.028 0.000 0.982 47 M CB 1.422 34.049 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.100 108.706 108.800 0.011 0.000 2.522 48 G HA2 0.320 4.213 3.960 -0.112 0.000 0.304 48 G HA3 0.320 4.213 3.960 -0.112 0.000 0.304 48 G C -0.814 174.088 174.900 0.004 0.000 1.210 48 G CA -0.609 44.494 45.100 0.004 0.000 0.960 48 G HN 0.546 nan 8.290 nan 0.000 0.497 49 Q N 0.209 120.009 119.800 0.001 0.000 2.286 49 Q HA 0.072 4.344 4.340 -0.112 0.000 0.290 49 Q C -0.226 175.752 176.000 -0.037 0.000 1.049 49 Q CA 0.812 56.615 55.803 -0.001 0.000 0.923 49 Q CB 0.868 29.606 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.704 123.072 120.400 -0.054 0.000 2.345 50 K HA 0.089 4.342 4.320 -0.112 0.000 0.255 50 K C 0.435 176.960 176.600 -0.125 0.000 0.934 50 K CA -0.320 55.867 56.287 -0.167 0.000 0.801 50 K CB 1.309 33.585 32.500 -0.372 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.409 120.726 120.400 -0.139 0.000 2.289 51 D HA -0.045 4.528 4.640 -0.112 0.000 0.207 51 D C 0.273 176.521 176.300 -0.086 0.000 0.966 51 D CA 0.347 54.296 54.000 -0.085 0.000 0.868 51 D CB 0.638 41.393 40.800 -0.075 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.772 113.817 115.700 -0.184 0.000 2.565 52 S HA 0.534 4.937 4.470 -0.112 0.000 0.269 52 S C -2.244 172.198 174.600 -0.264 0.000 1.153 52 S CA -0.729 57.394 58.200 -0.129 0.000 0.835 52 S CB 1.076 64.214 63.200 -0.103 0.000 1.122 52 S HN 0.112 nan 8.310 nan 0.000 0.462 53 Y N 0.489 120.747 120.300 -0.071 0.000 2.524 53 Y HA 0.724 5.209 4.550 -0.109 0.000 0.347 53 Y C -0.549 175.265 175.900 -0.143 0.000 1.005 53 Y CA -0.553 57.492 58.100 -0.092 0.000 1.025 53 Y CB 2.162 40.578 38.460 -0.074 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.868 121.747 119.914 -0.058 0.000 2.841 54 V HA 0.796 4.849 4.120 -0.112 0.000 0.310 54 V C 0.317 176.245 176.094 -0.277 0.000 1.090 54 V CA -0.254 61.913 62.300 -0.221 0.000 0.930 54 V CB 1.319 32.914 31.823 -0.380 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.937 112.671 108.800 -0.110 0.000 2.531 55 G HA2 -0.291 3.602 3.960 -0.112 0.000 0.274 55 G HA3 -0.291 3.602 3.960 -0.112 0.000 0.274 55 G C 0.367 175.262 174.900 -0.008 0.000 1.159 55 G CA 0.950 46.077 45.100 0.045 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.580 120.980 120.400 -0.000 0.000 2.149 56 D HA 0.110 4.683 4.640 -0.112 0.000 0.201 56 D C 2.196 178.476 176.300 -0.033 0.000 0.972 56 D CA 1.315 55.311 54.000 -0.005 0.000 0.835 56 D CB -0.029 40.776 40.800 0.008 0.000 0.966 56 D HN 0.523 nan 8.370 nan 0.000 0.476 57 E N 0.161 120.345 120.200 -0.025 0.000 2.204 57 E HA -0.139 4.144 4.350 -0.112 0.000 0.195 57 E C 1.982 178.494 176.600 -0.148 0.000 0.990 57 E CA 0.647 57.023 56.400 -0.040 0.000 0.821 57 E CB 0.010 29.781 29.700 0.119 0.000 0.750 57 E HN 0.287 nan 8.360 nan 0.000 0.477 58 A N 0.601 123.370 122.820 -0.085 0.000 1.970 58 A HA -0.170 4.083 4.320 -0.112 0.000 0.216 58 A C 2.046 179.558 177.584 -0.120 0.000 1.170 58 A CA 1.050 53.020 52.037 -0.112 0.000 0.645 58 A CB -0.160 18.799 19.000 -0.068 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.785 120.531 119.800 -0.090 0.000 2.049 59 Q HA -0.116 4.157 4.340 -0.112 0.000 0.198 59 Q C 2.335 178.293 176.000 -0.070 0.000 0.971 59 Q CA 2.424 58.186 55.803 -0.067 0.000 0.833 59 Q CB -0.481 28.234 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.347 115.306 115.700 -0.078 0.000 2.399 60 S HA -0.122 4.281 4.470 -0.112 0.000 0.231 60 S C 1.259 175.796 174.600 -0.106 0.000 1.022 60 S CA 1.153 59.307 58.200 -0.076 0.000 0.983 60 S CB -0.202 62.957 63.200 -0.068 0.000 0.803 60 S HN 0.319 nan 8.310 nan 0.000 0.480 61 K N 1.247 121.544 120.400 -0.172 0.000 2.570 61 K HA 0.233 4.485 4.320 -0.112 0.000 0.210 61 K C 1.685 178.193 176.600 -0.154 0.000 1.048 61 K CA -0.247 55.917 56.287 -0.204 0.000 1.167 61 K CB 0.228 32.489 32.500 -0.399 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.334 120.106 120.500 -0.099 0.000 2.152 62 R HA -0.069 4.204 4.340 -0.112 0.000 0.232 62 R C 1.800 178.077 176.300 -0.039 0.000 1.117 62 R CA 1.491 57.551 56.100 -0.067 0.000 0.981 62 R CB -0.610 29.666 30.300 -0.041 0.000 0.870 62 R HN 0.131 nan 8.270 nan 0.000 0.451 63 G N 2.455 111.236 108.800 -0.032 0.000 2.448 63 G HA2 -0.175 3.718 3.960 -0.112 0.000 0.219 63 G HA3 -0.175 3.718 3.960 -0.112 0.000 0.219 63 G C 1.472 176.378 174.900 0.010 0.000 1.127 63 G CA 0.926 46.022 45.100 -0.008 0.000 0.766 63 G HN 0.563 nan 8.290 nan 0.000 0.552 64 I N -2.184 118.385 120.570 -0.001 0.000 3.976 64 I HA 0.490 4.593 4.170 -0.112 0.000 0.337 64 I C -0.147 175.987 176.117 0.029 0.000 1.359 64 I CA -0.388 60.942 61.300 0.050 0.000 1.098 64 I CB 0.180 38.211 38.000 0.052 0.000 1.027 64 I HN -0.144 nan 8.210 nan 0.000 0.394 65 L N 0.589 121.807 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.916 4.340 -0.112 0.000 0.261 65 L C -0.281 176.580 176.870 -0.015 0.000 1.021 65 L CA -0.849 53.985 54.840 -0.010 0.000 0.823 65 L CB 2.030 44.077 42.059 -0.020 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.164 114.381 114.554 -0.014 0.000 2.756 66 T HA 0.560 4.843 4.350 -0.112 0.000 0.290 66 T C -0.229 174.463 174.700 -0.014 0.000 0.985 66 T CA -0.633 61.460 62.100 -0.013 0.000 0.955 66 T CB 0.683 69.541 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.241 124.457 121.223 -0.012 0.000 2.349 67 L HA 0.480 4.753 4.340 -0.112 0.000 0.275 67 L C 0.438 177.300 176.870 -0.013 0.000 1.115 67 L CA -0.323 54.496 54.840 -0.035 0.000 0.820 67 L CB 0.844 42.885 42.059 -0.032 0.000 1.135 67 L HN 0.654 nan 8.230 nan 0.000 0.445 68 K N 2.974 123.334 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.634 4.320 -0.112 0.000 0.252 68 K C -1.609 174.937 176.600 -0.090 0.000 0.934 68 K CA -0.652 55.627 56.287 -0.013 0.000 0.797 68 K CB 2.253 34.740 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.228 122.473 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.655 4.550 -0.114 0.000 0.344 69 Y C -1.666 174.146 175.900 -0.147 0.000 0.982 69 Y CA -1.911 56.119 58.100 -0.117 0.000 1.234 69 Y CB 0.922 39.311 38.460 -0.118 0.000 1.114 69 Y HN 0.540 nan 8.280 nan 0.000 0.515 70 P HA -0.108 nan 4.420 nan 0.000 0.221 70 P C -0.230 176.949 177.300 -0.202 0.000 1.145 70 P CA 1.432 64.426 63.100 -0.176 0.000 0.795 70 P CB 0.414 31.957 31.700 -0.261 0.000 0.775 71 I N 0.202 120.691 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.268 4.170 -0.112 0.000 0.280 71 I C 0.255 176.307 176.117 -0.109 0.000 1.027 71 I CA -0.569 60.648 61.300 -0.138 0.000 1.161 71 I CB 1.248 39.171 38.000 -0.129 0.000 1.300 71 I HN -0.213 nan 8.210 nan 0.000 0.463 72 E N 6.026 126.152 120.200 -0.124 0.000 2.081 72 E HA 0.184 4.467 4.350 -0.112 0.000 0.281 72 E C -0.399 176.134 176.600 -0.112 0.000 0.986 72 E CA -0.400 55.888 56.400 -0.187 0.000 0.796 72 E CB 0.530 30.143 29.700 -0.144 0.000 1.085 72 E HN 0.466 nan 8.360 nan 0.000 0.398 73 H N 2.233 121.273 119.070 -0.050 0.000 2.839 73 H HA -0.219 4.269 4.556 -0.112 0.000 0.298 73 H C 1.081 176.410 175.328 0.003 0.000 1.224 73 H CA 1.100 57.127 56.048 -0.036 0.000 1.144 73 H CB -1.419 28.317 29.762 -0.043 0.000 1.372 73 H HN 1.000 nan 8.280 nan 0.000 0.408 74 G N -1.158 107.685 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.580 3.960 -0.112 0.000 0.251 74 G HA3 -0.313 3.580 3.960 -0.112 0.000 0.251 74 G C 0.275 175.200 174.900 0.042 0.000 0.998 74 G CA 0.276 45.420 45.100 0.072 0.000 0.621 74 G HN 0.392 nan 8.290 nan 0.000 0.524 75 I N 1.626 122.215 120.570 0.032 0.000 2.385 75 I HA 0.440 4.543 4.170 -0.112 0.000 0.294 75 I C 0.980 177.039 176.117 -0.097 0.000 0.988 75 I CA -1.601 59.703 61.300 0.005 0.000 1.265 75 I CB 1.258 39.285 38.000 0.046 0.000 1.388 75 I HN 0.047 nan 8.210 nan 0.000 0.480 76 I N 5.644 126.092 120.570 -0.203 0.000 2.436 76 I HA 0.024 4.127 4.170 -0.112 0.000 0.289 76 I C 1.314 177.141 176.117 -0.483 0.000 1.083 76 I CA 0.409 61.414 61.300 -0.491 0.000 1.372 76 I CB 0.524 37.941 38.000 -0.971 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.560 117.895 114.554 -0.366 0.000 3.039 77 T HA 0.039 4.322 4.350 -0.112 0.000 0.250 77 T C 0.603 175.149 174.700 -0.256 0.000 1.052 77 T CA 0.506 62.473 62.100 -0.223 0.000 1.125 77 T CB -0.065 68.728 68.868 -0.125 0.000 0.908 77 T HN 0.452 nan 8.240 nan 0.000 0.473 78 N N -0.162 118.336 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.902 4.740 -0.112 0.000 0.267 78 N C -0.597 174.732 175.510 -0.301 0.000 0.998 78 N CA -0.697 52.221 53.050 -0.221 0.000 0.918 78 N CB 0.742 39.161 38.487 -0.112 0.000 1.215 78 N HN 0.124 nan 8.380 nan 0.000 0.500 79 W N 1.351 122.645 121.300 -0.010 0.000 2.584 79 W HA 0.034 4.628 4.660 -0.110 0.000 0.264 79 W C 1.976 178.500 176.519 0.008 0.000 1.264 79 W CA 0.105 57.453 57.345 0.004 0.000 1.306 79 W CB 0.233 29.725 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.622 121.116 120.400 0.157 0.000 2.091 80 D HA -0.181 4.392 4.640 -0.112 0.000 0.199 80 D C 1.076 177.399 176.300 0.038 0.000 0.980 80 D CA 1.533 55.593 54.000 0.101 0.000 0.831 80 D CB -0.208 40.636 40.800 0.073 0.000 0.987 80 D HN -0.006 nan 8.370 nan 0.000 0.460 81 D N -0.012 120.374 120.400 -0.023 0.000 2.264 81 D HA -0.105 4.468 4.640 -0.112 0.000 0.208 81 D C 1.896 178.104 176.300 -0.153 0.000 0.966 81 D CA 0.485 54.439 54.000 -0.077 0.000 0.864 81 D CB -0.179 40.561 40.800 -0.100 0.000 0.933 81 D HN 0.273 nan 8.370 nan 0.000 0.499 82 M N 0.473 119.932 119.600 -0.234 0.000 2.160 82 M HA -0.047 4.365 4.480 -0.112 0.000 0.264 82 M C 1.879 177.929 176.300 -0.416 0.000 1.073 82 M CA 1.323 56.322 55.300 -0.502 0.000 1.142 82 M CB -0.148 32.027 32.600 -0.708 0.000 1.358 82 M HN -0.101 nan 8.290 nan 0.000 0.422 83 E N -0.234 119.969 120.200 0.004 0.000 2.160 83 E HA -0.259 4.024 4.350 -0.112 0.000 0.195 83 E C 1.853 178.692 176.600 0.399 0.000 0.991 83 E CA 1.353 58.010 56.400 0.430 0.000 0.810 83 E CB -0.013 29.922 29.700 0.392 0.000 0.742 83 E HN 0.504 nan 8.360 nan 0.000 0.466 84 K N 0.200 120.699 120.400 0.165 0.000 2.002 84 K HA -0.121 4.132 4.320 -0.112 0.000 0.209 84 K C 2.210 178.904 176.600 0.158 0.000 1.048 84 K CA 1.614 57.986 56.287 0.142 0.000 0.930 84 K CB -0.127 32.387 32.500 0.024 0.000 0.714 84 K HN 0.235 nan 8.250 nan 0.000 0.438 85 I N -0.304 120.264 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.816 4.170 -0.112 0.000 0.248 85 I C 2.084 178.253 176.117 0.086 0.000 1.115 85 I CA 0.953 62.258 61.300 0.010 0.000 1.392 85 I CB -0.322 37.562 38.000 -0.193 0.000 1.065 85 I HN 0.345 nan 8.210 nan 0.000 0.418 86 W N 0.846 122.156 121.300 0.017 0.000 2.355 86 W HA -0.205 4.389 4.660 -0.111 0.000 0.309 86 W C 2.680 178.953 176.519 -0.410 0.000 1.206 86 W CA 1.628 58.766 57.345 -0.345 0.000 1.284 86 W CB -1.382 27.865 29.460 -0.355 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.401 117.872 119.070 0.338 0.000 2.319 87 H HA -0.266 4.223 4.556 -0.112 0.000 0.297 87 H C 2.305 177.855 175.328 0.371 0.000 1.097 87 H CA 2.699 59.062 56.048 0.526 0.000 1.285 87 H CB -0.447 29.670 29.762 0.592 0.000 1.368 87 H HN 0.060 nan 8.280 nan 0.000 0.495 88 H N -0.636 118.659 119.070 0.375 0.000 2.352 88 H HA -0.119 4.370 4.556 -0.111 0.000 0.299 88 H C 2.049 177.422 175.328 0.074 0.000 1.097 88 H CA 2.342 58.519 56.048 0.214 0.000 1.311 88 H CB -0.293 29.546 29.762 0.128 0.000 1.377 88 H HN 0.416 nan 8.280 nan 0.000 0.504 89 T N 0.081 114.652 114.554 0.028 0.000 2.737 89 T HA -0.124 4.159 4.350 -0.112 0.000 0.265 89 T C 1.657 176.247 174.700 -0.183 0.000 1.038 89 T CA 1.485 63.548 62.100 -0.061 0.000 1.144 89 T CB -0.465 68.350 68.868 -0.088 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.467 120.304 119.950 -0.189 0.000 2.060 90 F HA 0.087 4.547 4.527 -0.111 0.000 0.295 90 F C 2.246 177.839 175.800 -0.344 0.000 1.120 90 F CA 0.396 58.159 58.000 -0.395 0.000 1.205 90 F CB -1.269 37.299 39.000 -0.720 0.000 0.986 90 F HN 0.134 nan 8.300 nan 0.000 0.470 91 Y N -0.098 120.229 120.300 0.045 0.000 2.337 91 Y HA -0.049 4.433 4.550 -0.112 0.000 0.293 91 Y C 1.829 177.696 175.900 -0.056 0.000 1.123 91 Y CA 1.264 59.355 58.100 -0.015 0.000 1.201 91 Y CB -0.871 37.557 38.460 -0.054 0.000 1.011 91 Y HN 0.144 nan 8.280 nan 0.000 0.545 92 N N -1.274 117.417 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.623 4.740 -0.112 0.000 0.195 92 N C 1.515 176.892 175.510 -0.222 0.000 1.040 92 N CA 0.406 53.365 53.050 -0.151 0.000 0.890 92 N CB 0.080 38.370 38.487 -0.329 0.000 1.233 92 N HN 0.011 nan 8.380 nan 0.000 0.435 93 E N 1.256 121.241 120.200 -0.357 0.000 2.015 93 E HA -0.012 4.271 4.350 -0.112 0.000 0.191 93 E C 1.799 178.340 176.600 -0.099 0.000 0.991 93 E CA 0.929 57.172 56.400 -0.261 0.000 0.802 93 E CB -0.081 29.434 29.700 -0.309 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.278 120.907 121.223 -0.063 0.000 2.529 94 L HA 0.190 4.463 4.340 -0.112 0.000 0.223 94 L C 0.557 177.472 176.870 0.074 0.000 1.113 94 L CA -0.001 54.848 54.840 0.014 0.000 0.861 94 L CB -0.011 41.988 42.059 -0.099 0.000 1.012 94 L HN 0.059 nan 8.230 nan 0.000 0.461 95 R N -0.072 120.446 120.500 0.030 0.000 3.758 95 R HA -0.152 4.121 4.340 -0.112 0.000 0.299 95 R C -0.029 176.312 176.300 0.068 0.000 1.182 95 R CA 0.681 56.817 56.100 0.061 0.000 0.809 95 R CB -2.298 28.037 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.986 116.935 119.914 0.011 0.000 2.973 96 V HA 0.842 4.895 4.120 -0.112 0.000 0.314 96 V C 0.654 176.693 176.094 -0.092 0.000 1.066 96 V CA -0.508 61.773 62.300 -0.032 0.000 1.021 96 V CB 1.886 33.579 31.823 -0.216 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.296 126.112 122.820 -0.007 0.000 2.289 97 A HA 0.690 4.943 4.320 -0.112 0.000 0.298 97 A C -1.083 176.412 177.584 -0.149 0.000 1.208 97 A CA -1.577 50.436 52.037 -0.040 0.000 0.845 97 A CB 0.605 19.651 19.000 0.077 0.000 1.125 97 A HN 0.817 nan 8.150 nan 0.000 0.517 98 P HA -0.160 nan 4.420 nan 0.000 0.221 98 P C 0.693 177.839 177.300 -0.256 0.000 1.150 98 P CA 1.042 63.787 63.100 -0.592 0.000 0.800 98 P CB 0.201 31.165 31.700 -1.227 0.000 0.787 99 E N 1.068 121.197 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.141 4.350 -0.112 0.000 0.201 99 E C 1.072 177.638 176.600 -0.057 0.000 1.071 99 E CA 0.717 57.087 56.400 -0.051 0.000 0.880 99 E CB -0.571 29.132 29.700 0.005 0.000 0.828 99 E HN 0.508 nan 8.360 nan 0.000 0.540 100 E N 0.720 120.875 120.200 -0.074 0.000 2.812 100 E HA 0.063 4.346 4.350 -0.112 0.000 0.211 100 E C -0.535 175.852 176.600 -0.354 0.000 0.986 100 E CA -0.389 55.906 56.400 -0.175 0.000 1.119 100 E CB -0.123 29.468 29.700 -0.182 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.497 120.464 119.070 -0.172 0.000 2.609 101 H HA 0.407 4.896 4.556 -0.111 0.000 0.344 101 H C -2.581 172.598 175.328 -0.249 0.000 1.040 101 H CA -1.717 54.224 56.048 -0.178 0.000 1.216 101 H CB 2.313 31.982 29.762 -0.155 0.000 1.529 101 H HN 0.035 nan 8.280 nan 0.000 0.519 102 P HA 0.071 nan 4.420 nan 0.000 0.271 102 P C -0.482 176.669 177.300 -0.249 0.000 1.216 102 P CA -0.101 62.704 63.100 -0.491 0.000 0.776 102 P CB 0.742 31.779 31.700 -1.106 0.000 0.881 103 T N 3.556 118.051 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.697 4.350 -0.112 0.000 0.297 103 T C -0.385 174.492 174.700 0.296 0.000 1.015 103 T CA -0.437 61.698 62.100 0.058 0.000 0.963 103 T CB 0.221 69.043 68.868 -0.077 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.460 126.878 121.223 0.325 0.000 2.264 104 L HA 0.628 4.901 4.340 -0.112 0.000 0.289 104 L C -1.041 175.887 176.870 0.098 0.000 1.044 104 L CA -0.538 54.458 54.840 0.261 0.000 0.807 104 L CB 0.318 42.431 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.543 124.816 121.223 0.082 0.000 2.331 105 L HA 0.688 4.961 4.340 -0.112 0.000 0.268 105 L C 0.119 177.013 176.870 0.041 0.000 1.015 105 L CA -0.713 54.151 54.840 0.040 0.000 0.807 105 L CB 2.184 44.245 42.059 0.003 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.146 112.443 114.554 0.059 0.000 2.908 106 T HA 0.646 4.929 4.350 -0.112 0.000 0.290 106 T C -0.723 174.013 174.700 0.060 0.000 1.034 106 T CA -0.812 61.313 62.100 0.041 0.000 1.010 106 T CB 2.193 71.084 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.086 121.305 120.200 0.033 0.000 2.393 107 E HA 0.734 5.016 4.350 -0.112 0.000 0.265 107 E C -0.606 175.998 176.600 0.008 0.000 0.941 107 E CA -1.641 54.785 56.400 0.045 0.000 0.801 107 E CB 1.675 31.408 29.700 0.055 0.000 1.313 107 E HN 0.848 nan 8.360 nan 0.000 0.435 108 A N 0.995 123.820 122.820 0.009 0.000 2.287 108 A HA 0.382 4.635 4.320 -0.112 0.000 0.273 108 A C -1.756 175.767 177.584 -0.102 0.000 1.091 108 A CA -1.357 50.654 52.037 -0.043 0.000 0.817 108 A CB -0.148 18.863 19.000 0.019 0.000 1.069 108 A HN 0.631 nan 8.150 nan 0.000 0.492 109 P HA -0.170 nan 4.420 nan 0.000 0.218 109 P C 0.223 177.451 177.300 -0.119 0.000 1.165 109 P CA 1.619 64.555 63.100 -0.272 0.000 0.922 109 P CB 0.031 31.354 31.700 -0.628 0.000 0.794 110 L N -2.406 118.792 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.547 4.340 -0.112 0.000 0.259 110 L C 0.257 177.152 176.870 0.042 0.000 1.316 110 L CA -0.697 54.147 54.840 0.007 0.000 0.992 110 L CB -0.409 41.667 42.059 0.027 0.000 1.390 110 L HN -0.141 nan 8.230 nan 0.000 0.550 111 N N 2.291 121.017 118.700 0.043 0.000 2.440 111 N HA 0.084 4.757 4.740 -0.112 0.000 0.265 111 N C -2.308 173.258 175.510 0.093 0.000 1.239 111 N CA -1.020 52.075 53.050 0.076 0.000 0.909 111 N CB 0.593 39.128 38.487 0.080 0.000 1.066 111 N HN 0.000 nan 8.380 nan 0.000 0.474 112 P HA -0.009 nan 4.420 nan 0.000 0.261 112 P C 0.418 177.759 177.300 0.068 0.000 1.183 112 P CA 0.100 63.251 63.100 0.085 0.000 0.761 112 P CB 0.467 32.221 31.700 0.090 0.000 0.785 113 K N 2.951 123.367 120.400 0.026 0.000 2.144 113 K HA -0.277 3.976 4.320 -0.112 0.000 0.209 113 K C 1.804 178.247 176.600 -0.260 0.000 1.047 113 K CA 2.070 58.263 56.287 -0.157 0.000 0.927 113 K CB -0.569 31.741 32.500 -0.316 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.560 124.308 122.820 -0.120 0.000 1.969 114 A HA -0.162 4.091 4.320 -0.112 0.000 0.218 114 A C 1.721 179.281 177.584 -0.038 0.000 1.169 114 A CA 1.592 53.577 52.037 -0.087 0.000 0.635 114 A CB -0.358 18.618 19.000 -0.039 0.000 0.810 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 N N -0.452 118.295 118.700 0.078 0.000 2.171 115 N HA -0.091 4.582 4.740 -0.112 0.000 0.184 115 N C 1.803 177.431 175.510 0.197 0.000 1.021 115 N CA 1.328 54.518 53.050 0.233 0.000 0.854 115 N CB -0.400 38.330 38.487 0.404 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.216 121.807 120.500 0.151 0.000 2.081 116 R HA -0.055 4.218 4.340 -0.112 0.000 0.235 116 R C 1.453 177.818 176.300 0.108 0.000 1.131 116 R CA 1.306 57.498 56.100 0.154 0.000 0.960 116 R CB 0.011 30.431 30.300 0.199 0.000 0.856 116 R HN 0.363 nan 8.270 nan 0.000 0.436 117 E N -0.042 120.186 120.200 0.047 0.000 2.110 117 E HA -0.218 4.065 4.350 -0.112 0.000 0.193 117 E C 1.876 178.467 176.600 -0.015 0.000 0.988 117 E CA 1.054 57.474 56.400 0.034 0.000 0.804 117 E CB 0.040 29.729 29.700 -0.020 0.000 0.745 117 E HN 0.076 nan 8.360 nan 0.000 0.458 118 K N 1.601 121.927 120.400 -0.124 0.000 2.031 118 K HA -0.096 4.157 4.320 -0.112 0.000 0.205 118 K C 2.171 178.674 176.600 -0.162 0.000 1.049 118 K CA 1.372 57.472 56.287 -0.312 0.000 0.939 118 K CB -0.196 31.779 32.500 -0.875 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.289 118.352 119.600 0.068 0.000 2.460 119 M HA -0.038 4.375 4.480 -0.112 0.000 0.263 119 M C 1.019 177.335 176.300 0.026 0.000 1.071 119 M CA 1.662 57.123 55.300 0.269 0.000 1.096 119 M CB -0.474 32.409 32.600 0.471 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.668 115.213 114.554 -0.015 0.000 2.894 120 T HA -0.097 4.186 4.350 -0.112 0.000 0.258 120 T C 1.933 176.548 174.700 -0.141 0.000 1.043 120 T CA 1.297 63.329 62.100 -0.113 0.000 1.141 120 T CB -0.216 68.649 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.975 120.758 119.800 -0.029 0.000 2.077 121 Q HA -0.119 4.154 4.340 -0.112 0.000 0.206 121 Q C 2.201 178.225 176.000 0.041 0.000 0.989 121 Q CA 1.645 57.477 55.803 0.048 0.000 0.853 121 Q CB -0.436 28.339 28.738 0.062 0.000 0.907 121 Q HN 0.546 nan 8.270 nan 0.000 0.418 122 I N 0.048 120.653 120.570 0.058 0.000 2.500 122 I HA -0.237 3.866 4.170 -0.112 0.000 0.252 122 I C 2.443 178.645 176.117 0.141 0.000 1.142 122 I CA 0.401 61.779 61.300 0.130 0.000 1.451 122 I CB -0.198 37.995 38.000 0.321 0.000 1.093 122 I HN 0.184 nan 8.210 nan 0.000 0.430 123 M N -0.051 119.552 119.600 0.006 0.000 2.064 123 M HA -0.154 4.258 4.480 -0.112 0.000 0.260 123 M C 2.366 178.604 176.300 -0.103 0.000 1.073 123 M CA 2.094 57.348 55.300 -0.077 0.000 1.124 123 M CB -1.016 31.323 32.600 -0.435 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.597 120.482 119.950 -0.109 0.000 2.163 124 F HA -0.092 4.368 4.527 -0.111 0.000 0.297 124 F C 2.415 178.207 175.800 -0.013 0.000 1.094 124 F CA 1.130 59.052 58.000 -0.130 0.000 1.290 124 F CB -0.707 38.036 39.000 -0.429 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.037 119.275 120.200 0.186 0.000 2.250 125 E HA -0.067 4.216 4.350 -0.112 0.000 0.192 125 E C 1.939 178.582 176.600 0.072 0.000 0.986 125 E CA 1.453 57.950 56.400 0.163 0.000 0.849 125 E CB -0.068 29.738 29.700 0.176 0.000 0.797 125 E HN 0.428 nan 8.360 nan 0.000 0.482 126 T N -2.459 112.089 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.372 4.350 -0.112 0.000 0.249 126 T C 1.284 175.850 174.700 -0.223 0.000 1.039 126 T CA -0.108 61.904 62.100 -0.147 0.000 1.036 126 T CB -0.095 68.603 68.868 -0.285 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.846 121.855 119.950 0.099 0.000 2.717 127 F HA 0.399 4.859 4.527 -0.112 0.000 0.295 127 F C 1.083 176.867 175.800 -0.027 0.000 1.117 127 F CA -0.646 57.382 58.000 0.046 0.000 1.361 127 F CB -0.451 38.548 39.000 -0.002 0.000 1.112 127 F HN 0.200 nan 8.300 nan 0.000 0.594 128 N N 0.849 119.649 118.700 0.166 0.000 2.738 128 N HA -0.180 4.493 4.740 -0.112 0.000 0.249 128 N C -0.636 174.923 175.510 0.083 0.000 1.047 128 N CA 0.579 53.712 53.050 0.138 0.000 0.707 128 N CB -1.438 37.115 38.487 0.109 0.000 0.937 128 N HN 0.109 nan 8.380 nan 0.000 0.545 129 V N -2.036 117.897 119.914 0.031 0.000 2.881 129 V HA 0.422 4.475 4.120 -0.112 0.000 0.303 129 V C -0.487 175.646 176.094 0.065 0.000 1.070 129 V CA -0.609 61.648 62.300 -0.073 0.000 1.074 129 V CB 0.860 32.540 31.823 -0.238 0.000 1.012 129 V HN 0.132 nan 8.190 nan 0.000 0.482 130 P HA 0.037 nan 4.420 nan 0.000 0.215 130 P C 0.393 177.788 177.300 0.159 0.000 1.153 130 P CA 2.123 65.245 63.100 0.036 0.000 0.853 130 P CB 0.284 31.935 31.700 -0.082 0.000 0.788 131 A N -1.400 121.470 122.820 0.083 0.000 2.612 131 A HA 0.738 4.991 4.320 -0.112 0.000 0.293 131 A C -0.734 176.888 177.584 0.063 0.000 1.075 131 A CA -0.591 51.566 52.037 0.200 0.000 0.680 131 A CB 1.153 20.154 19.000 0.002 0.000 1.279 131 A HN 0.106 nan 8.150 nan 0.000 0.411 132 M N -0.458 119.317 119.600 0.291 0.000 3.079 132 M HA 0.931 5.344 4.480 -0.112 0.000 0.277 132 M C -1.069 175.589 176.300 0.597 0.000 1.317 132 M CA -0.708 54.781 55.300 0.314 0.000 0.793 132 M CB 1.388 33.871 32.600 -0.196 0.000 1.690 132 M HN 1.188 nan 8.290 nan 0.000 0.451 133 Y N -0.829 119.628 120.300 0.261 0.000 2.457 133 Y HA 0.648 5.131 4.550 -0.112 0.000 0.322 133 Y C -2.363 173.582 175.900 0.075 0.000 1.218 133 Y CA -1.094 57.095 58.100 0.150 0.000 1.116 133 Y CB 1.678 40.182 38.460 0.073 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.709 125.382 119.914 -0.403 0.000 2.350 134 V HA 0.818 4.871 4.120 -0.112 0.000 0.285 134 V C 0.034 175.916 176.094 -0.352 0.000 1.014 134 V CA -0.207 61.954 62.300 -0.232 0.000 0.831 134 V CB 0.923 32.663 31.823 -0.138 0.000 1.000 134 V HN 0.901 nan 8.190 nan 0.000 0.433 135 A N 5.769 128.523 122.820 -0.110 0.000 2.293 135 A HA 0.831 5.084 4.320 -0.112 0.000 0.302 135 A C -0.327 177.230 177.584 -0.045 0.000 1.119 135 A CA -0.548 51.462 52.037 -0.045 0.000 0.823 135 A CB 0.539 19.575 19.000 0.061 0.000 1.097 135 A HN 0.756 nan 8.150 nan 0.000 0.491 136 I N 1.215 121.758 120.570 -0.046 0.000 2.472 136 I HA 0.061 4.164 4.170 -0.112 0.000 0.290 136 I C 1.432 177.525 176.117 -0.040 0.000 1.016 136 I CA 0.011 61.280 61.300 -0.051 0.000 1.348 136 I CB 1.323 39.280 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.201 123.976 119.800 -0.042 0.000 1.993 137 Q HA -0.219 4.054 4.340 -0.112 0.000 0.202 137 Q C 2.231 178.219 176.000 -0.020 0.000 0.984 137 Q CA 1.999 57.790 55.803 -0.020 0.000 0.837 137 Q CB -0.272 28.458 28.738 -0.013 0.000 0.902 137 Q HN 0.897 nan 8.270 nan 0.000 0.423 138 A N 0.443 123.234 122.820 -0.048 0.000 1.997 138 A HA -0.197 4.056 4.320 -0.112 0.000 0.221 138 A C 2.331 179.906 177.584 -0.015 0.000 1.172 138 A CA 1.664 53.680 52.037 -0.034 0.000 0.645 138 A CB -0.836 18.125 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.217 119.682 119.914 -0.025 0.000 2.427 139 V HA -0.224 3.828 4.120 -0.112 0.000 0.248 139 V C 2.473 178.589 176.094 0.037 0.000 1.051 139 V CA 1.869 64.164 62.300 -0.007 0.000 1.048 139 V CB -0.652 31.152 31.823 -0.031 0.000 0.666 139 V HN 0.590 nan 8.190 nan 0.000 0.456 140 L N -0.687 120.556 121.223 0.034 0.000 2.156 140 L HA -0.080 4.193 4.340 -0.112 0.000 0.208 140 L C 2.595 179.518 176.870 0.088 0.000 1.095 140 L CA 1.098 55.984 54.840 0.075 0.000 0.770 140 L CB -0.561 41.513 42.059 0.026 0.000 0.914 140 L HN 0.251 nan 8.230 nan 0.000 0.439 141 S N 0.201 115.934 115.700 0.054 0.000 2.368 141 S HA -0.162 4.241 4.470 -0.112 0.000 0.225 141 S C 1.890 176.514 174.600 0.039 0.000 1.030 141 S CA 1.184 59.410 58.200 0.044 0.000 0.999 141 S CB -0.239 62.980 63.200 0.031 0.000 0.844 141 S HN 0.216 nan 8.310 nan 0.000 0.459 142 L N 0.545 121.797 121.223 0.049 0.000 2.012 142 L HA -0.108 4.165 4.340 -0.112 0.000 0.210 142 L C 2.073 178.976 176.870 0.056 0.000 1.073 142 L CA 1.789 56.656 54.840 0.045 0.000 0.748 142 L CB -0.750 41.336 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.026 120.306 120.300 -0.034 0.000 2.242 143 Y HA -0.146 4.337 4.550 -0.112 0.000 0.291 143 Y C 2.287 178.165 175.900 -0.037 0.000 1.137 143 Y CA 1.283 59.358 58.100 -0.040 0.000 1.181 143 Y CB -0.587 37.842 38.460 -0.052 0.000 0.989 143 Y HN 0.217 nan 8.280 nan 0.000 0.527 144 A N -0.741 121.964 122.820 -0.191 0.000 2.125 144 A HA -0.109 4.144 4.320 -0.112 0.000 0.219 144 A C 2.121 179.607 177.584 -0.163 0.000 1.156 144 A CA 1.468 53.377 52.037 -0.213 0.000 0.671 144 A CB -1.029 17.937 19.000 -0.057 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.823 113.808 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.826 4.470 -0.112 0.000 0.236 145 S C 1.333 175.875 174.600 -0.096 0.000 0.956 145 S CA 0.888 59.041 58.200 -0.079 0.000 0.971 145 S CB -0.543 62.636 63.200 -0.036 0.000 0.782 145 S HN 1.790 nan 8.310 nan 0.000 0.468 146 G N 2.388 111.084 108.800 -0.174 0.000 2.498 146 G HA2 -0.352 3.541 3.960 -0.112 0.000 0.229 146 G HA3 -0.352 3.541 3.960 -0.112 0.000 0.229 146 G C 0.348 175.193 174.900 -0.091 0.000 1.156 146 G CA 0.173 45.177 45.100 -0.161 0.000 0.680 146 G HN 0.930 nan 8.290 nan 0.000 0.512 147 R N 0.441 120.919 120.500 -0.036 0.000 2.574 147 R HA 0.667 4.940 4.340 -0.112 0.000 0.266 147 R C 1.116 177.450 176.300 0.056 0.000 1.157 147 R CA 0.600 56.703 56.100 0.006 0.000 1.187 147 R CB 0.349 30.645 30.300 -0.007 0.000 1.179 147 R HN 0.500 nan 8.270 nan 0.000 0.600 148 T N -3.822 110.742 114.554 0.017 0.000 2.975 148 T HA 0.166 4.449 4.350 -0.112 0.000 0.261 148 T C 0.023 174.684 174.700 -0.066 0.000 0.984 148 T CA -0.191 61.909 62.100 0.000 0.000 0.911 148 T CB 0.395 69.250 68.868 -0.022 0.000 1.127 148 T HN 0.576 nan 8.240 nan 0.000 0.514 149 T N 1.119 115.622 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.033 4.350 -0.112 0.000 0.292 149 T C -0.140 174.541 174.700 -0.032 0.000 1.012 149 T CA -0.332 61.708 62.100 -0.100 0.000 0.982 149 T CB 1.833 70.579 68.868 -0.203 0.000 1.018 149 T HN 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.197 109.992 108.800 -0.009 0.000 2.315 150 G HA2 0.486 4.379 3.960 -0.112 0.000 0.294 150 G HA3 0.486 4.379 3.960 -0.112 0.000 0.294 150 G C -2.199 172.695 174.900 -0.010 0.000 1.300 150 G CA -0.765 44.334 45.100 -0.001 0.000 0.843 150 G HN 0.865 nan 8.290 nan 0.000 0.527 151 I N 0.432 120.992 120.570 -0.017 0.000 2.466 151 I HA 0.654 4.757 4.170 -0.112 0.000 0.289 151 I C -0.831 175.278 176.117 -0.013 0.000 1.026 151 I CA -1.064 60.218 61.300 -0.031 0.000 1.078 151 I CB 1.792 39.755 38.000 -0.061 0.000 1.249 151 I HN 0.343 nan 8.210 nan 0.000 0.429 152 V N 7.881 127.787 119.914 -0.013 0.000 2.407 152 V HA 0.271 4.324 4.120 -0.112 0.000 0.278 152 V C -0.111 175.990 176.094 0.011 0.000 1.037 152 V CA -0.582 61.719 62.300 0.001 0.000 0.900 152 V CB 1.488 33.310 31.823 -0.003 0.000 0.983 152 V HN 0.570 nan 8.190 nan 0.000 0.459 153 L N 4.913 126.150 121.223 0.023 0.000 2.255 153 L HA 0.585 4.857 4.340 -0.112 0.000 0.289 153 L C -0.508 176.382 176.870 0.033 0.000 1.046 153 L CA 0.268 55.127 54.840 0.032 0.000 0.816 153 L CB 0.912 42.994 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.896 123.327 120.400 0.050 0.000 2.308 154 D HA 0.503 5.076 4.640 -0.112 0.000 0.242 154 D C -1.421 174.914 176.300 0.058 0.000 1.059 154 D CA 0.019 54.051 54.000 0.053 0.000 0.830 154 D CB 1.864 42.701 40.800 0.062 0.000 1.161 154 D HN 0.423 nan 8.370 nan 0.000 0.494 155 S N 1.945 117.662 115.700 0.029 0.000 2.750 155 S HA 0.682 5.085 4.470 -0.112 0.000 0.276 155 S C 0.003 174.602 174.600 -0.001 0.000 1.165 155 S CA -0.383 57.823 58.200 0.011 0.000 1.047 155 S CB 0.736 63.932 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.689 111.496 108.800 0.011 0.000 3.387 156 G HA2 0.264 4.157 3.960 -0.112 0.000 0.194 156 G HA3 0.264 4.157 3.960 -0.112 0.000 0.194 156 G C 0.248 175.148 174.900 0.001 0.000 1.417 156 G CA 0.121 45.223 45.100 0.002 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.399 119.005 120.400 0.006 0.000 2.338 157 D HA 0.161 4.734 4.640 -0.112 0.000 0.224 157 D C 2.203 178.498 176.300 -0.008 0.000 0.967 157 D CA 1.336 55.335 54.000 -0.002 0.000 0.896 157 D CB 0.162 40.963 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.503 108.299 108.800 0.004 0.000 2.743 158 G HA2 0.270 4.163 3.960 -0.112 0.000 0.206 158 G HA3 0.270 4.163 3.960 -0.112 0.000 0.206 158 G C 0.085 175.106 174.900 0.200 0.000 1.115 158 G CA 0.388 45.510 45.100 0.037 0.000 0.782 158 G HN 0.211 nan 8.290 nan 0.000 0.524 159 V N -1.440 118.537 119.914 0.105 0.000 2.914 159 V HA 0.787 4.840 4.120 -0.112 0.000 0.314 159 V C -0.601 175.463 176.094 -0.050 0.000 1.084 159 V CA -0.819 61.480 62.300 -0.003 0.000 0.963 159 V CB 1.467 33.262 31.823 -0.047 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.503 115.958 114.554 -0.165 0.000 2.885 160 T HA 0.755 5.038 4.350 -0.112 0.000 0.285 160 T C -1.037 173.517 174.700 -0.242 0.000 1.019 160 T CA -0.242 61.784 62.100 -0.124 0.000 1.010 160 T CB 1.182 69.986 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.671 119.720 119.070 -0.035 0.000 3.008 161 H HA 0.514 5.003 4.556 -0.112 0.000 0.354 161 H C -0.981 174.324 175.328 -0.038 0.000 1.252 161 H CA -0.890 55.135 56.048 -0.039 0.000 1.117 161 H CB 1.497 31.239 29.762 -0.033 0.000 1.857 161 H HN 0.481 nan 8.280 nan 0.000 0.547 162 N N 0.588 119.360 118.700 0.120 0.000 2.448 162 N HA 0.443 5.116 4.740 -0.112 0.000 0.279 162 N C -1.689 173.820 175.510 -0.001 0.000 1.025 162 N CA -0.500 52.571 53.050 0.034 0.000 0.898 162 N CB 2.344 40.831 38.487 0.001 0.000 1.303 162 N HN 0.123 nan 8.380 nan 0.000 0.495 163 V N 3.150 123.044 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.512 4.120 -0.112 0.000 0.281 163 V C -2.363 173.680 176.094 -0.085 0.000 1.015 163 V CA -1.777 60.473 62.300 -0.083 0.000 0.827 163 V CB 1.472 33.228 31.823 -0.112 0.000 1.018 163 V HN 0.527 nan 8.190 nan 0.000 0.432 164 P HA 0.427 nan 4.420 nan 0.000 0.276 164 P C -0.664 176.585 177.300 -0.085 0.000 1.243 164 P CA 0.071 63.119 63.100 -0.086 0.000 0.768 164 P CB 0.683 32.321 31.700 -0.103 0.000 0.856 165 I N 3.894 124.442 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.471 4.170 -0.112 0.000 0.291 165 I C -0.813 175.341 176.117 0.063 0.000 1.014 165 I CA -0.870 60.418 61.300 -0.020 0.000 1.093 165 I CB 1.625 39.605 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.552 125.861 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.772 4.550 -0.112 0.000 0.331 166 Y C 0.360 176.313 175.900 0.089 0.000 0.962 166 Y CA -0.599 57.535 58.100 0.058 0.000 1.167 166 Y CB 0.903 39.413 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.268 124.211 120.200 -0.428 0.000 2.365 167 E HA -0.286 3.997 4.350 -0.112 0.000 0.237 167 E C 1.126 177.714 176.600 -0.020 0.000 1.238 167 E CA 1.578 57.845 56.400 -0.222 0.000 0.718 167 E CB -1.386 28.179 29.700 -0.224 0.000 1.218 167 E HN 1.230 nan 8.360 nan 0.000 0.387 168 G N -0.632 108.171 108.800 0.004 0.000 2.232 168 G HA2 -0.371 3.522 3.960 -0.112 0.000 0.226 168 G HA3 -0.371 3.522 3.960 -0.112 0.000 0.226 168 G C -0.125 174.832 174.900 0.095 0.000 0.996 168 G CA 0.097 45.217 45.100 0.032 0.000 0.626 168 G HN 0.361 nan 8.290 nan 0.000 0.509 169 Y N 2.774 123.090 120.300 0.026 0.000 2.425 169 Y HA 0.677 5.160 4.550 -0.111 0.000 0.347 169 Y C 0.559 176.480 175.900 0.035 0.000 0.976 169 Y CA -0.738 57.383 58.100 0.035 0.000 1.190 169 Y CB 0.451 38.949 38.460 0.062 0.000 1.136 169 Y HN 0.681 nan 8.280 nan 0.000 0.517 170 A N 7.031 129.613 122.820 -0.397 0.000 2.511 170 A HA 0.282 4.535 4.320 -0.112 0.000 0.242 170 A C -0.531 176.601 177.584 -0.753 0.000 1.069 170 A CA -0.347 51.438 52.037 -0.419 0.000 0.763 170 A CB -0.192 18.640 19.000 -0.279 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.905 126.820 121.223 -0.514 0.000 2.328 171 L HA 0.220 4.493 4.340 -0.112 0.000 0.280 171 L C -1.020 175.506 176.870 -0.574 0.000 1.111 171 L CA -1.539 52.976 54.840 -0.543 0.000 0.909 171 L CB 0.915 42.770 42.059 -0.340 0.000 1.277 171 L HN 0.656 nan 8.230 nan 0.000 0.433 172 P HA -0.279 nan 4.420 nan 0.000 0.219 172 P C 0.990 178.150 177.300 -0.233 0.000 1.158 172 P CA 1.808 64.776 63.100 -0.219 0.000 0.895 172 P CB -0.221 31.474 31.700 -0.009 0.000 0.792 173 H N -1.717 117.340 119.070 -0.022 0.000 2.553 173 H HA 0.464 4.953 4.556 -0.112 0.000 0.269 173 H C 1.197 176.510 175.328 -0.024 0.000 1.011 173 H CA 0.830 56.870 56.048 -0.012 0.000 1.150 173 H CB -0.414 29.348 29.762 0.000 0.000 1.339 173 H HN 0.186 nan 8.280 nan 0.000 0.604 174 A N 0.976 123.546 122.820 -0.417 0.000 2.456 174 A HA 0.274 4.527 4.320 -0.112 0.000 0.237 174 A C 0.870 178.369 177.584 -0.142 0.000 1.217 174 A CA -0.484 51.428 52.037 -0.208 0.000 0.962 174 A CB 0.297 19.156 19.000 -0.235 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.336 122.817 120.570 -0.148 0.000 2.683 175 I HA 0.064 4.167 4.170 -0.112 0.000 0.286 175 I C -0.094 176.016 176.117 -0.012 0.000 1.175 175 I CA 0.774 62.030 61.300 -0.072 0.000 1.429 175 I CB 0.554 38.510 38.000 -0.073 0.000 1.371 175 I HN 0.259 nan 8.210 nan 0.000 0.569 176 M N 7.008 126.623 119.600 0.024 0.000 2.464 176 M HA 0.474 4.887 4.480 -0.112 0.000 0.308 176 M C -0.589 175.720 176.300 0.015 0.000 1.127 176 M CA -0.585 54.719 55.300 0.007 0.000 0.913 176 M CB 2.249 34.835 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.372 122.827 120.500 -0.076 0.000 2.534 177 R HA 0.730 5.003 4.340 -0.112 0.000 0.301 177 R C -2.106 174.051 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.672 31.810 30.300 -0.269 0.000 1.170 177 R HN 0.642 nan 8.270 nan 0.000 0.446 178 L N 4.254 125.312 121.223 -0.276 0.000 2.372 178 L HA 0.386 4.659 4.340 -0.112 0.000 0.273 178 L C -1.193 175.531 176.870 -0.243 0.000 0.989 178 L CA -0.315 54.400 54.840 -0.208 0.000 0.841 178 L CB 1.743 43.709 42.059 -0.156 0.000 1.225 178 L HN 0.640 nan 8.230 nan 0.000 0.414 179 D N 5.840 126.075 120.400 -0.274 0.000 2.767 179 D HA 0.292 4.865 4.640 -0.112 0.000 0.231 179 D C -0.687 175.511 176.300 -0.171 0.000 1.105 179 D CA 0.483 54.280 54.000 -0.339 0.000 1.024 179 D CB -0.402 40.059 40.800 -0.565 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.680 119.472 121.223 -0.117 0.000 2.528 180 L HA 0.865 5.138 4.340 -0.112 0.000 0.267 180 L C -0.942 175.894 176.870 -0.056 0.000 0.961 180 L CA -0.953 53.843 54.840 -0.073 0.000 0.866 180 L CB 1.569 43.569 42.059 -0.098 0.000 1.248 180 L HN -0.059 nan 8.230 nan 0.000 0.404 181 A N 2.574 125.384 122.820 -0.018 0.000 3.005 181 A HA 0.829 5.082 4.320 -0.112 0.000 0.282 181 A C 0.980 178.578 177.584 0.024 0.000 1.218 181 A CA -0.127 51.909 52.037 -0.001 0.000 0.703 181 A CB 0.036 19.040 19.000 0.006 0.000 1.387 181 A HN 1.094 nan 8.150 nan 0.000 0.592 182 G N -0.515 108.306 108.800 0.034 0.000 2.462 182 G HA2 -0.174 3.719 3.960 -0.112 0.000 0.220 182 G HA3 -0.174 3.719 3.960 -0.112 0.000 0.220 182 G C 1.438 176.361 174.900 0.039 0.000 1.121 182 G CA 1.364 46.498 45.100 0.057 0.000 0.758 182 G HN 0.713 nan 8.290 nan 0.000 0.559 183 R N 0.416 120.920 120.500 0.007 0.000 2.062 183 R HA -0.062 4.211 4.340 -0.112 0.000 0.231 183 R C 2.199 178.497 176.300 -0.004 0.000 1.136 183 R CA 1.837 57.926 56.100 -0.018 0.000 0.948 183 R CB -0.335 29.925 30.300 -0.067 0.000 0.845 183 R HN 0.285 nan 8.270 nan 0.000 0.430 184 D N 0.446 120.848 120.400 0.003 0.000 2.123 184 D HA -0.187 4.386 4.640 -0.112 0.000 0.196 184 D C 1.733 178.064 176.300 0.052 0.000 0.992 184 D CA 1.068 55.078 54.000 0.016 0.000 0.833 184 D CB -0.090 40.709 40.800 -0.001 0.000 0.954 184 D HN 0.128 nan 8.370 nan 0.000 0.455 185 L N 0.318 121.577 121.223 0.060 0.000 2.201 185 L HA -0.084 4.189 4.340 -0.112 0.000 0.212 185 L C 2.264 179.202 176.870 0.113 0.000 1.105 185 L CA 1.538 56.442 54.840 0.106 0.000 0.775 185 L CB -0.767 41.367 42.059 0.124 0.000 0.913 185 L HN 0.053 nan 8.230 nan 0.000 0.440 186 T N -1.411 113.180 114.554 0.062 0.000 2.942 186 T HA -0.097 4.186 4.350 -0.112 0.000 0.265 186 T C 1.292 175.984 174.700 -0.014 0.000 1.062 186 T CA 1.181 63.286 62.100 0.009 0.000 1.139 186 T CB -0.097 68.764 68.868 -0.011 0.000 0.883 186 T HN 0.253 nan 8.240 nan 0.000 0.468 187 D N -0.026 120.386 120.400 0.020 0.000 2.277 187 D HA 0.020 4.593 4.640 -0.112 0.000 0.208 187 D C 1.437 177.767 176.300 0.049 0.000 0.962 187 D CA 0.429 54.437 54.000 0.013 0.000 0.865 187 D CB -0.169 40.642 40.800 0.019 0.000 0.939 187 D HN 0.410 nan 8.370 nan 0.000 0.510 188 Y N 1.001 121.284 120.300 -0.028 0.000 2.286 188 Y HA -0.032 4.455 4.550 -0.105 0.000 0.293 188 Y C 1.909 177.791 175.900 -0.029 0.000 1.124 188 Y CA 0.661 58.752 58.100 -0.015 0.000 1.178 188 Y CB -0.321 38.142 38.460 0.005 0.000 1.010 188 Y HN -0.062 nan 8.280 nan 0.000 0.536 189 L N 0.251 121.385 121.223 -0.149 0.000 2.046 189 L HA -0.183 4.090 4.340 -0.112 0.000 0.208 189 L C 2.322 179.034 176.870 -0.263 0.000 1.077 189 L CA 2.223 56.914 54.840 -0.249 0.000 0.747 189 L CB -1.075 40.899 42.059 -0.143 0.000 0.896 189 L HN 0.395 nan 8.230 nan 0.000 0.432 190 M N 0.332 119.799 119.600 -0.221 0.000 2.151 190 M HA -0.299 4.113 4.480 -0.112 0.000 0.256 190 M C 2.203 178.445 176.300 -0.096 0.000 1.072 190 M CA 2.777 57.945 55.300 -0.220 0.000 1.090 190 M CB -0.494 32.017 32.600 -0.149 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.539 120.873 120.400 -0.110 0.000 2.001 191 K HA -0.093 4.160 4.320 -0.112 0.000 0.208 191 K C 1.672 178.187 176.600 -0.141 0.000 1.048 191 K CA 2.280 58.517 56.287 -0.082 0.000 0.932 191 K CB -1.613 30.842 32.500 -0.074 0.000 0.715 191 K HN 0.653 nan 8.250 nan 0.000 0.437 192 I N -1.325 119.056 120.570 -0.315 0.000 2.850 192 I HA -0.054 4.049 4.170 -0.112 0.000 0.266 192 I C 1.655 177.710 176.117 -0.103 0.000 1.257 192 I CA 0.818 61.957 61.300 -0.269 0.000 1.465 192 I CB -0.226 37.515 38.000 -0.433 0.000 1.091 192 I HN 0.095 nan 8.210 nan 0.000 0.467 193 L N 1.452 122.670 121.223 -0.008 0.000 2.357 193 L HA 0.026 4.299 4.340 -0.112 0.000 0.211 193 L C 2.639 179.765 176.870 0.426 0.000 1.075 193 L CA 2.028 57.000 54.840 0.220 0.000 0.830 193 L CB -0.518 41.625 42.059 0.141 0.000 0.996 193 L HN 0.453 nan 8.230 nan 0.000 0.467 194 T N -3.649 111.103 114.554 0.330 0.000 2.904 194 T HA -0.186 4.097 4.350 -0.112 0.000 0.267 194 T C 1.705 176.438 174.700 0.054 0.000 1.059 194 T CA 1.272 63.512 62.100 0.234 0.000 1.137 194 T CB -0.379 68.596 68.868 0.177 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.626 120.835 120.200 0.015 0.000 2.268 195 E HA -0.106 4.177 4.350 -0.112 0.000 0.195 195 E C 2.316 178.866 176.600 -0.083 0.000 0.995 195 E CA 0.247 56.619 56.400 -0.047 0.000 0.836 195 E CB -0.047 29.614 29.700 -0.066 0.000 0.763 195 E HN 0.207 nan 8.360 nan 0.000 0.491 196 R N 0.231 120.686 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.232 4.340 -0.112 0.000 0.199 196 R C 0.213 176.281 176.300 -0.386 0.000 1.018 196 R CA 0.960 56.962 56.100 -0.164 0.000 1.036 196 R CB -0.240 30.033 30.300 -0.046 0.000 0.899 196 R HN 0.286 nan 8.270 nan 0.000 0.473 197 G N 0.440 109.036 108.800 -0.340 0.000 2.683 197 G HA2 -0.228 3.665 3.960 -0.112 0.000 0.234 197 G HA3 -0.228 3.665 3.960 -0.112 0.000 0.234 197 G C -0.962 173.613 174.900 -0.542 0.000 1.135 197 G CA -0.354 44.520 45.100 -0.378 0.000 0.975 197 G HN 0.230 nan 8.290 nan 0.000 0.511 198 Y N -0.809 119.423 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.298 4.550 -0.147 0.000 0.331 198 Y C 0.303 175.995 175.900 -0.346 0.000 1.197 198 Y CA -1.306 56.639 58.100 -0.257 0.000 1.079 198 Y CB 1.959 40.208 38.460 -0.352 0.000 1.298 198 Y HN 0.338 nan 8.280 nan 0.000 0.477 199 S N 0.787 116.247 115.700 -0.400 0.000 2.720 199 S HA 0.588 4.991 4.470 -0.112 0.000 0.278 199 S C -1.995 172.209 174.600 -0.660 0.000 1.172 199 S CA -0.512 57.447 58.200 -0.401 0.000 1.019 199 S CB -0.035 63.061 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.418 124.379 119.950 0.019 0.000 2.307 200 F HA 0.303 4.849 4.527 0.032 0.000 0.369 200 F C 1.168 176.969 175.800 0.000 0.000 1.076 200 F CA -0.659 57.338 58.000 -0.005 0.000 1.149 200 F CB 0.654 39.642 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.525 118.427 119.914 0.063 0.000 2.484 201 V HA 0.090 4.143 4.120 -0.112 0.000 0.236 201 V C 1.144 177.266 176.094 0.047 0.000 1.062 201 V CA 0.687 63.009 62.300 0.037 0.000 1.081 201 V CB -0.910 30.909 31.823 -0.007 0.000 0.751 201 V HN 0.536 nan 8.190 nan 0.000 0.484 202 T N -2.264 112.315 114.554 0.041 0.000 2.788 202 T HA 0.158 4.441 4.350 -0.112 0.000 0.287 202 T C 1.112 175.842 174.700 0.050 0.000 1.007 202 T CA 0.637 62.759 62.100 0.037 0.000 1.005 202 T CB 1.020 69.904 68.868 0.026 0.000 1.012 202 T HN 0.299 nan 8.240 nan 0.000 0.530 203 T N -0.146 114.430 114.554 0.036 0.000 2.962 203 T HA 0.043 4.326 4.350 -0.112 0.000 0.270 203 T C 1.940 176.662 174.700 0.038 0.000 1.088 203 T CA 1.035 63.155 62.100 0.034 0.000 1.127 203 T CB -0.988 67.892 68.868 0.020 0.000 0.883 203 T HN 0.766 nan 8.240 nan 0.000 0.493 204 A N 0.458 123.302 122.820 0.040 0.000 2.206 204 A HA 0.089 4.341 4.320 -0.112 0.000 0.211 204 A C 2.116 179.743 177.584 0.073 0.000 1.158 204 A CA 0.646 52.710 52.037 0.046 0.000 0.761 204 A CB -0.092 18.931 19.000 0.039 0.000 0.801 204 A HN 0.469 nan 8.150 nan 0.000 0.473 205 E N -0.140 120.119 120.200 0.099 0.000 2.110 205 E HA -0.053 4.230 4.350 -0.112 0.000 0.193 205 E C 2.034 178.730 176.600 0.160 0.000 0.950 205 E CA 0.889 57.402 56.400 0.188 0.000 0.840 205 E CB -0.557 29.277 29.700 0.223 0.000 0.809 205 E HN 0.565 nan 8.360 nan 0.000 0.465 206 R N 2.218 122.782 120.500 0.106 0.000 2.136 206 R HA -0.232 4.041 4.340 -0.112 0.000 0.242 206 R C 2.071 178.346 176.300 -0.042 0.000 1.131 206 R CA 2.434 58.548 56.100 0.023 0.000 0.937 206 R CB -0.651 29.668 30.300 0.032 0.000 0.863 206 R HN 0.202 nan 8.270 nan 0.000 0.435 207 E N -0.469 119.725 120.200 -0.011 0.000 2.085 207 E HA -0.178 4.105 4.350 -0.112 0.000 0.194 207 E C 1.975 178.550 176.600 -0.043 0.000 0.994 207 E CA 1.569 57.959 56.400 -0.018 0.000 0.801 207 E CB -0.232 29.472 29.700 0.007 0.000 0.743 207 E HN 0.564 nan 8.360 nan 0.000 0.453 208 I N 0.092 120.637 120.570 -0.041 0.000 3.001 208 I HA -0.133 3.970 4.170 -0.112 0.000 0.268 208 I C 2.000 177.987 176.117 -0.216 0.000 1.267 208 I CA 0.193 61.450 61.300 -0.071 0.000 1.472 208 I CB 0.199 38.211 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.072 120.815 119.914 -0.285 0.000 2.490 209 V HA -0.268 3.785 4.120 -0.112 0.000 0.250 209 V C 2.565 178.503 176.094 -0.259 0.000 1.061 209 V CA 2.020 64.072 62.300 -0.413 0.000 1.064 209 V CB -0.580 30.903 31.823 -0.567 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.362 120.039 120.500 -0.164 0.000 2.092 210 R HA -0.169 4.104 4.340 -0.112 0.000 0.231 210 R C 2.145 178.401 176.300 -0.073 0.000 1.119 210 R CA 1.836 57.883 56.100 -0.088 0.000 0.970 210 R CB -0.464 29.806 30.300 -0.050 0.000 0.864 210 R HN 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.143 120.487 120.400 -0.094 0.000 2.277 211 D HA -0.075 4.498 4.640 -0.112 0.000 0.208 211 D C 1.845 178.069 176.300 -0.127 0.000 0.962 211 D CA 0.523 54.491 54.000 -0.054 0.000 0.865 211 D CB 0.181 40.989 40.800 0.013 0.000 0.939 211 D HN 0.310 nan 8.370 nan 0.000 0.510 212 I N 0.736 121.119 120.570 -0.312 0.000 2.162 212 I HA -0.213 3.890 4.170 -0.112 0.000 0.238 212 I C 2.694 178.741 176.117 -0.115 0.000 1.076 212 I CA 0.742 61.820 61.300 -0.370 0.000 1.353 212 I CB -0.237 37.472 38.000 -0.485 0.000 1.063 212 I HN -0.071 nan 8.210 nan 0.000 0.408 213 K N 1.198 121.555 120.400 -0.072 0.000 2.034 213 K HA -0.285 3.968 4.320 -0.112 0.000 0.214 213 K C 1.939 178.628 176.600 0.149 0.000 1.051 213 K CA 2.175 58.498 56.287 0.059 0.000 0.931 213 K CB -0.119 32.420 32.500 0.066 0.000 0.715 213 K HN 0.351 nan 8.250 nan 0.000 0.446 214 E N 0.157 120.408 120.200 0.085 0.000 2.031 214 E HA -0.182 4.101 4.350 -0.112 0.000 0.193 214 E C 2.202 178.871 176.600 0.115 0.000 0.994 214 E CA 1.513 57.961 56.400 0.080 0.000 0.800 214 E CB 0.022 29.738 29.700 0.027 0.000 0.752 214 E HN 0.318 nan 8.360 nan 0.000 0.447 215 K N 0.355 120.822 120.400 0.112 0.000 2.025 215 K HA -0.048 4.205 4.320 -0.112 0.000 0.207 215 K C 2.141 178.858 176.600 0.194 0.000 1.049 215 K CA 0.967 57.343 56.287 0.150 0.000 0.933 215 K CB 0.030 32.639 32.500 0.181 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.438 216 L N 0.253 121.574 121.223 0.164 0.000 2.513 216 L HA 0.103 4.376 4.340 -0.112 0.000 0.222 216 L C 0.843 177.832 176.870 0.197 0.000 1.096 216 L CA -0.423 54.501 54.840 0.140 0.000 0.857 216 L CB 0.274 42.367 42.059 0.057 0.000 1.026 216 L HN 0.103 nan 8.230 nan 0.000 0.469 217 C N 0.612 120.079 119.300 0.279 0.000 2.644 217 C HA 0.268 4.661 4.460 -0.112 0.000 0.417 217 C C -0.008 175.383 174.990 0.669 0.000 1.304 217 C CA -0.133 59.108 59.018 0.372 0.000 2.035 217 C CB -0.397 27.504 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.623 121.051 120.300 0.214 0.000 2.536 218 Y HA 0.585 5.069 4.550 -0.110 0.000 0.347 218 Y C -0.064 175.989 175.900 0.254 0.000 1.000 218 Y CA -1.124 57.113 58.100 0.229 0.000 1.051 218 Y CB 1.484 40.078 38.460 0.224 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.720 122.770 119.914 0.227 0.000 2.349 219 V HA 0.669 4.722 4.120 -0.112 0.000 0.284 219 V C -0.088 175.830 176.094 -0.294 0.000 1.014 219 V CA -1.060 61.326 62.300 0.144 0.000 0.826 219 V CB 0.865 32.813 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.046 128.381 122.820 -0.808 0.000 2.354 220 A HA 0.805 5.058 4.320 -0.112 0.000 0.269 220 A C -0.139 176.743 177.584 -1.170 0.000 1.109 220 A CA -0.427 51.073 52.037 -0.895 0.000 0.800 220 A CB 0.447 18.958 19.000 -0.815 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.101 120.758 121.223 -0.607 0.000 2.292 221 L HA 0.648 4.921 4.340 -0.112 0.000 0.284 221 L C -0.030 176.620 176.870 -0.366 0.000 1.065 221 L CA -0.576 53.993 54.840 -0.451 0.000 0.806 221 L CB 0.597 42.487 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.788 122.013 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.315 4.640 -0.112 0.000 0.239 222 D C 0.137 176.349 176.300 -0.147 0.000 1.136 222 D CA 0.557 54.456 54.000 -0.170 0.000 0.898 222 D CB -0.645 40.076 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.700 120.546 119.950 -0.174 0.000 2.502 223 F HA 0.035 4.495 4.527 -0.112 0.000 0.298 223 F C 2.244 178.000 175.800 -0.073 0.000 1.111 223 F CA 1.362 59.257 58.000 -0.175 0.000 1.445 223 F CB -0.080 38.885 39.000 -0.058 0.000 1.081 223 F HN 0.504 nan 8.300 nan 0.000 0.558 224 E N 0.370 120.640 120.200 0.117 0.000 2.001 224 E HA -0.205 4.078 4.350 -0.112 0.000 0.195 224 E C 0.816 177.451 176.600 0.058 0.000 1.002 224 E CA 1.255 57.704 56.400 0.082 0.000 0.819 224 E CB -0.287 29.436 29.700 0.038 0.000 0.769 224 E HN 0.194 nan 8.360 nan 0.000 0.454 225 N N 0.817 119.524 118.700 0.011 0.000 2.597 225 N HA -0.011 4.661 4.740 -0.112 0.000 0.269 225 N C 0.077 175.573 175.510 -0.025 0.000 1.204 225 N CA 0.178 53.229 53.050 0.003 0.000 0.947 225 N CB 0.909 39.389 38.487 -0.012 0.000 1.258 225 N HN 0.244 nan 8.380 nan 0.000 0.508 226 E N -0.138 120.043 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.492 4.350 -0.112 0.000 0.208 226 E C 1.685 178.364 176.600 0.133 0.000 0.820 226 E CA 0.282 56.605 56.400 -0.128 0.000 1.143 226 E CB 0.255 29.648 29.700 -0.512 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.513 120.266 119.600 0.256 0.000 2.099 227 M HA 0.054 4.467 4.480 -0.112 0.000 0.262 227 M C 2.251 178.659 176.300 0.181 0.000 1.067 227 M CA 1.673 57.174 55.300 0.336 0.000 1.124 227 M CB -1.249 31.508 32.600 0.261 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.485 123.373 122.820 0.114 0.000 1.917 228 A HA -0.188 4.065 4.320 -0.112 0.000 0.219 228 A C 2.290 179.916 177.584 0.070 0.000 1.182 228 A CA 2.629 54.710 52.037 0.072 0.000 0.633 228 A CB -1.329 17.700 19.000 0.047 0.000 0.819 228 A HN 0.574 nan 8.150 nan 0.000 0.448 229 T N 0.420 115.017 114.554 0.073 0.000 2.746 229 T HA -0.030 4.253 4.350 -0.112 0.000 0.267 229 T C 2.153 176.910 174.700 0.096 0.000 1.039 229 T CA 1.598 63.739 62.100 0.069 0.000 1.142 229 T CB -0.608 68.294 68.868 0.055 0.000 0.866 229 T HN 0.649 nan 8.240 nan 0.000 0.444 230 A N 1.802 124.713 122.820 0.151 0.000 1.917 230 A HA 0.070 4.322 4.320 -0.112 0.000 0.219 230 A C 2.713 180.348 177.584 0.084 0.000 1.182 230 A CA 2.015 54.141 52.037 0.149 0.000 0.633 230 A CB -1.247 17.869 19.000 0.194 0.000 0.819 230 A HN 0.565 nan 8.150 nan 0.000 0.448 231 A N -0.646 122.218 122.820 0.073 0.000 1.877 231 A HA -0.055 4.198 4.320 -0.112 0.000 0.216 231 A C 2.386 179.991 177.584 0.035 0.000 1.186 231 A CA 1.972 54.036 52.037 0.046 0.000 0.620 231 A CB -0.903 18.122 19.000 0.043 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.131 115.592 115.700 0.037 0.000 2.442 232 S HA -0.003 4.400 4.470 -0.112 0.000 0.236 232 S C 0.729 175.346 174.600 0.028 0.000 1.007 232 S CA 0.829 59.047 58.200 0.029 0.000 0.965 232 S CB -0.466 62.751 63.200 0.028 0.000 0.773 232 S HN 0.614 nan 8.310 nan 0.000 0.504 233 S N 1.937 117.658 115.700 0.037 0.000 3.310 233 S HA -0.120 4.283 4.470 -0.112 0.000 0.431 233 S C 0.415 175.034 174.600 0.031 0.000 0.807 233 S CA 0.249 58.470 58.200 0.036 0.000 1.358 233 S CB -0.911 62.305 63.200 0.027 0.000 1.027 233 S HN 0.806 nan 8.310 nan 0.000 0.666 234 S N 1.689 117.412 115.700 0.039 0.000 2.671 234 S HA 0.644 5.047 4.470 -0.112 0.000 0.272 234 S C 0.854 175.474 174.600 0.034 0.000 1.174 234 S CA -0.263 57.958 58.200 0.035 0.000 1.004 234 S CB 1.117 64.341 63.200 0.039 0.000 1.077 234 S HN 1.166 nan 8.310 nan 0.000 0.553 235 S N 0.492 116.210 115.700 0.030 0.000 3.456 235 S HA 0.188 4.591 4.470 -0.112 0.000 0.229 235 S C 0.978 175.596 174.600 0.030 0.000 1.416 235 S CA -0.387 57.829 58.200 0.027 0.000 1.197 235 S CB -1.287 61.927 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.121 119.125 121.223 0.039 0.000 2.354 236 L HA 0.393 4.666 4.340 -0.112 0.000 0.212 236 L C 0.743 177.629 176.870 0.027 0.000 1.091 236 L CA -0.061 54.807 54.840 0.047 0.000 0.828 236 L CB -0.440 41.674 42.059 0.092 0.000 0.973 236 L HN 0.113 nan 8.230 nan 0.000 0.461 237 E N 2.251 122.467 120.200 0.027 0.000 2.459 237 E HA 0.028 4.311 4.350 -0.112 0.000 0.264 237 E C -0.654 175.951 176.600 0.008 0.000 1.055 237 E CA 0.648 57.059 56.400 0.018 0.000 0.957 237 E CB 0.636 30.352 29.700 0.026 0.000 0.952 237 E HN 0.078 nan 8.360 nan 0.000 0.448 238 K N 0.710 121.117 120.400 0.012 0.000 2.656 238 K HA 0.199 4.452 4.320 -0.112 0.000 0.253 238 K C -1.320 175.311 176.600 0.051 0.000 1.002 238 K CA -0.153 56.145 56.287 0.019 0.000 0.880 238 K CB 1.602 34.095 32.500 -0.011 0.000 1.232 238 K HN 0.222 nan 8.250 nan 0.000 0.456 239 S N 2.984 118.719 115.700 0.058 0.000 2.475 239 S HA 0.366 4.769 4.470 -0.112 0.000 0.281 239 S C -1.341 173.321 174.600 0.103 0.000 1.198 239 S CA -0.415 57.833 58.200 0.080 0.000 1.063 239 S CB 0.169 63.403 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.067 123.360 120.300 -0.012 0.000 2.360 240 Y HA 0.418 4.895 4.550 -0.121 0.000 0.337 240 Y C -0.016 175.875 175.900 -0.016 0.000 1.039 240 Y CA -0.903 57.190 58.100 -0.012 0.000 1.109 240 Y CB 0.917 39.366 38.460 -0.018 0.000 1.201 240 Y HN 0.628 nan 8.280 nan 0.000 0.458 241 E N 5.568 125.595 120.200 -0.288 0.000 2.167 241 E HA 0.290 4.573 4.350 -0.112 0.000 0.284 241 E C -0.933 175.575 176.600 -0.153 0.000 1.016 241 E CA -0.537 55.767 56.400 -0.159 0.000 0.817 241 E CB 0.720 30.325 29.700 -0.158 0.000 1.080 241 E HN 0.781 nan 8.360 nan 0.000 0.397 242 L N 5.986 127.247 121.223 0.064 0.000 2.416 242 L HA 0.103 4.375 4.340 -0.112 0.000 0.212 242 L C -1.440 175.475 176.870 0.076 0.000 1.200 242 L CA -0.610 54.323 54.840 0.155 0.000 0.841 242 L CB -0.126 42.003 42.059 0.118 0.000 1.299 242 L HN 0.637 nan 8.230 nan 0.000 0.538 243 P HA -0.120 nan 4.420 nan 0.000 0.217 243 P C -0.540 176.771 177.300 0.018 0.000 1.148 243 P CA 1.265 64.392 63.100 0.046 0.000 0.828 243 P CB -0.135 31.595 31.700 0.050 0.000 0.783 244 D N -2.224 118.187 120.400 0.018 0.000 2.560 244 D HA 0.102 4.675 4.640 -0.112 0.000 0.277 244 D C 1.642 177.941 176.300 -0.002 0.000 1.194 244 D CA -0.208 53.796 54.000 0.006 0.000 1.092 244 D CB -0.140 40.664 40.800 0.008 0.000 1.169 244 D HN -0.034 nan 8.370 nan 0.000 0.607 245 G N -0.883 107.914 108.800 -0.004 0.000 2.414 245 G HA2 -0.231 3.662 3.960 -0.112 0.000 0.215 245 G HA3 -0.231 3.662 3.960 -0.112 0.000 0.215 245 G C 1.038 175.938 174.900 -0.001 0.000 1.188 245 G CA 0.192 45.288 45.100 -0.007 0.000 0.783 245 G HN 0.501 nan 8.290 nan 0.000 0.537 246 Q N 1.296 121.099 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.173 4.340 -0.112 0.000 0.323 246 Q C 0.570 176.579 176.000 0.014 0.000 1.097 246 Q CA 0.227 56.035 55.803 0.008 0.000 1.177 246 Q CB -1.060 27.679 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.302 121.226 119.914 0.018 0.000 2.409 247 V HA 0.187 4.240 4.120 -0.112 0.000 0.270 247 V C 0.616 176.732 176.094 0.036 0.000 1.019 247 V CA -0.294 62.023 62.300 0.027 0.000 1.066 247 V CB 0.095 31.931 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.661 125.243 120.570 0.019 0.000 2.440 248 I HA 0.505 4.608 4.170 -0.112 0.000 0.294 248 I C 0.532 176.671 176.117 0.037 0.000 0.995 248 I CA 0.289 61.544 61.300 -0.074 0.000 1.306 248 I CB 1.798 39.641 38.000 -0.261 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.160 121.795 114.554 0.135 0.000 2.823 249 T HA 0.664 4.947 4.350 -0.112 0.000 0.279 249 T C -0.794 174.002 174.700 0.160 0.000 0.998 249 T CA -0.419 61.763 62.100 0.137 0.000 0.994 249 T CB 0.551 69.496 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.316 124.936 120.570 0.084 0.000 2.497 250 I HA 0.434 4.537 4.170 -0.112 0.000 0.284 250 I C 0.841 176.964 176.117 0.010 0.000 1.060 250 I CA -0.274 61.053 61.300 0.046 0.000 1.071 250 I CB 1.862 39.865 38.000 0.005 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.903 112.701 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.873 3.960 -0.112 0.000 0.217 251 G HA3 -0.020 3.873 3.960 -0.112 0.000 0.217 251 G C 0.906 175.775 174.900 -0.052 0.000 1.251 251 G CA 0.347 45.441 45.100 -0.011 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.318 119.951 118.700 -0.112 0.000 2.176 252 N HA -0.020 4.653 4.740 -0.112 0.000 0.187 252 N C 1.961 177.108 175.510 -0.606 0.000 1.043 252 N CA 1.091 53.963 53.050 -0.295 0.000 0.851 252 N CB -0.235 38.149 38.487 -0.170 0.000 1.018 252 N HN 0.279 nan 8.380 nan 0.000 0.436 253 E N 2.208 122.185 120.200 -0.371 0.000 2.253 253 E HA -0.336 3.947 4.350 -0.112 0.000 0.202 253 E C 1.622 178.082 176.600 -0.233 0.000 1.014 253 E CA 1.027 57.245 56.400 -0.304 0.000 0.823 253 E CB -0.586 29.005 29.700 -0.181 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.656 121.041 120.500 -0.192 0.000 2.196 254 R HA -0.227 4.046 4.340 -0.112 0.000 0.259 254 R C 2.127 178.484 176.300 0.094 0.000 1.154 254 R CA 2.540 58.605 56.100 -0.058 0.000 0.976 254 R CB -0.365 29.895 30.300 -0.066 0.000 0.888 254 R HN 0.468 nan 8.270 nan 0.000 0.453 255 F N -2.210 117.844 119.950 0.173 0.000 2.724 255 F HA 0.369 4.832 4.527 -0.107 0.000 0.306 255 F C 1.479 177.370 175.800 0.153 0.000 1.100 255 F CA -0.579 57.614 58.000 0.321 0.000 1.255 255 F CB -0.204 39.135 39.000 0.563 0.000 1.072 255 F HN -0.231 nan 8.300 nan 0.000 0.589 256 R N 0.043 120.499 120.500 -0.073 0.000 2.189 256 R HA -0.089 4.184 4.340 -0.112 0.000 0.223 256 R C 2.165 178.648 176.300 0.305 0.000 1.092 256 R CA 1.209 57.372 56.100 0.106 0.000 0.989 256 R CB -1.070 29.212 30.300 -0.031 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.429 120.842 119.300 0.189 0.000 2.508 257 C HA 0.044 4.437 4.460 -0.112 0.000 0.280 257 C C -0.606 174.375 174.990 -0.015 0.000 1.262 257 C CA 0.492 59.644 59.018 0.223 0.000 1.706 257 C CB -0.828 26.959 27.740 0.078 0.000 2.078 257 C HN 0.213 nan 8.230 nan 0.000 0.480 258 P HA -0.053 nan 4.420 nan 0.000 0.225 258 P C 1.263 178.514 177.300 -0.082 0.000 1.156 258 P CA 1.144 64.092 63.100 -0.254 0.000 0.787 258 P CB -0.286 31.198 31.700 -0.360 0.000 0.802 259 E N -0.717 119.323 120.200 -0.268 0.000 2.331 259 E HA -0.142 4.141 4.350 -0.112 0.000 0.199 259 E C 1.089 177.262 176.600 -0.713 0.000 1.008 259 E CA 1.115 57.130 56.400 -0.640 0.000 0.843 259 E CB -0.251 28.716 29.700 -1.221 0.000 0.761 259 E HN 0.206 nan 8.360 nan 0.000 0.507 260 T N 0.833 115.022 114.554 -0.609 0.000 2.821 260 T HA -0.125 4.158 4.350 -0.112 0.000 0.267 260 T C 1.776 176.199 174.700 -0.461 0.000 1.046 260 T CA 0.749 62.464 62.100 -0.643 0.000 1.139 260 T CB -0.118 68.458 68.868 -0.487 0.000 0.871 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.281 120.690 121.223 -0.420 0.000 2.187 261 L HA -0.069 4.204 4.340 -0.112 0.000 0.213 261 L C 1.957 178.462 176.870 -0.607 0.000 1.100 261 L CA 1.280 55.824 54.840 -0.494 0.000 0.765 261 L CB -0.490 41.220 42.059 -0.583 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.055 118.842 119.950 -0.088 0.000 2.582 262 F HA 0.070 4.529 4.527 -0.112 0.000 0.290 262 F C 0.832 176.600 175.800 -0.053 0.000 1.115 262 F CA -0.043 57.972 58.000 0.025 0.000 1.445 262 F CB 0.070 39.075 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.075 119.783 119.800 -0.155 0.000 2.454 263 Q HA 0.277 4.550 4.340 -0.112 0.000 0.255 263 Q C -2.151 173.673 176.000 -0.293 0.000 1.034 263 Q CA -1.593 54.071 55.803 -0.233 0.000 0.736 263 Q CB 1.610 30.093 28.738 -0.424 0.000 1.210 263 Q HN -0.079 nan 8.270 nan 0.000 0.500 264 P HA -0.132 nan 4.420 nan 0.000 0.229 264 P C 0.759 178.023 177.300 -0.060 0.000 1.160 264 P CA 0.790 63.811 63.100 -0.131 0.000 0.777 264 P CB 0.417 32.058 31.700 -0.098 0.000 0.814 265 S N -1.522 114.182 115.700 0.006 0.000 2.440 265 S HA -0.166 4.237 4.470 -0.112 0.000 0.238 265 S C 1.567 176.262 174.600 0.158 0.000 1.010 265 S CA 0.927 59.174 58.200 0.078 0.000 0.972 265 S CB -1.573 61.688 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.356 122.221 119.950 -0.140 0.000 2.333 266 F HA 0.189 4.649 4.527 -0.113 0.000 0.300 266 F C 1.643 177.301 175.800 -0.236 0.000 1.083 266 F CA -0.237 57.642 58.000 -0.201 0.000 1.395 266 F CB -0.491 38.268 39.000 -0.402 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.205 116.348 120.570 -0.029 0.000 3.658 267 I HA 0.545 4.648 4.170 -0.112 0.000 0.328 267 I C 1.162 177.272 176.117 -0.012 0.000 1.567 267 I CA 0.095 61.365 61.300 -0.050 0.000 1.078 267 I CB 0.220 38.139 38.000 -0.135 0.000 1.267 267 I HN 0.027 nan 8.210 nan 0.000 0.495 268 G N 1.830 110.634 108.800 0.006 0.000 2.203 268 G HA2 -0.270 3.623 3.960 -0.112 0.000 0.263 268 G HA3 -0.270 3.623 3.960 -0.112 0.000 0.263 268 G C 0.102 174.996 174.900 -0.010 0.000 1.012 268 G CA 0.405 45.507 45.100 0.004 0.000 0.749 268 G HN 0.498 nan 8.290 nan 0.000 0.512 269 M N -0.104 119.482 119.600 -0.022 0.000 2.209 269 M HA 0.302 4.715 4.480 -0.112 0.000 0.355 269 M C 0.875 177.160 176.300 -0.025 0.000 1.171 269 M CA -0.508 54.771 55.300 -0.034 0.000 1.069 269 M CB 1.178 33.743 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.907 121.093 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.317 4.350 -0.112 0.000 0.194 270 E C 0.660 177.246 176.600 -0.024 0.000 1.041 270 E CA 0.120 56.510 56.400 -0.017 0.000 0.874 270 E CB 0.212 29.904 29.700 -0.012 0.000 0.914 270 E HN 0.745 nan 8.360 nan 0.000 0.498 271 S N 0.556 116.233 115.700 -0.038 0.000 2.580 271 S HA 0.365 4.768 4.470 -0.112 0.000 0.266 271 S C 0.616 175.188 174.600 -0.047 0.000 1.354 271 S CA -0.287 57.884 58.200 -0.048 0.000 1.008 271 S CB 1.335 64.494 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.392 124.181 122.820 -0.051 0.000 2.310 272 A HA 0.664 4.917 4.320 -0.112 0.000 0.260 272 A C 0.744 178.277 177.584 -0.085 0.000 1.112 272 A CA -0.166 51.835 52.037 -0.060 0.000 0.804 272 A CB -0.582 18.381 19.000 -0.062 0.000 1.081 272 A HN 1.344 nan 8.150 nan 0.000 0.499 273 G N -1.359 107.374 108.800 -0.111 0.000 2.471 273 G HA2 0.468 4.361 3.960 -0.112 0.000 0.332 273 G HA3 0.468 4.361 3.960 -0.112 0.000 0.332 273 G C 0.660 175.466 174.900 -0.156 0.000 1.176 273 G CA -0.489 44.551 45.100 -0.099 0.000 0.949 273 G HN 0.506 nan 8.290 nan 0.000 0.488 274 I N 0.745 121.261 120.570 -0.091 0.000 2.242 274 I HA -0.384 3.718 4.170 -0.112 0.000 0.242 274 I C 2.811 178.959 176.117 0.052 0.000 0.998 274 I CA 2.547 63.825 61.300 -0.035 0.000 1.283 274 I CB -0.274 37.647 38.000 -0.133 0.000 0.985 274 I HN 0.774 nan 8.210 nan 0.000 0.415 275 H N -0.566 118.626 119.070 0.202 0.000 2.395 275 H HA -0.015 4.474 4.556 -0.112 0.000 0.299 275 H C 1.889 177.316 175.328 0.164 0.000 1.070 275 H CA 1.501 57.675 56.048 0.210 0.000 1.356 275 H CB -0.761 29.150 29.762 0.248 0.000 1.401 275 H HN 0.508 nan 8.280 nan 0.000 0.524 276 E N 0.401 120.186 120.200 -0.692 0.000 2.107 276 E HA -0.072 4.211 4.350 -0.112 0.000 0.191 276 E C 1.952 178.529 176.600 -0.038 0.000 0.982 276 E CA 1.298 57.526 56.400 -0.286 0.000 0.809 276 E CB 0.165 29.673 29.700 -0.320 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.232 114.735 114.554 -0.085 0.000 2.857 277 T HA -0.094 4.189 4.350 -0.112 0.000 0.266 277 T C 1.922 176.632 174.700 0.016 0.000 1.048 277 T CA 1.373 63.458 62.100 -0.026 0.000 1.139 277 T CB -0.231 68.602 68.868 -0.059 0.000 0.874 277 T HN 0.149 nan 8.240 nan 0.000 0.455 278 T N 0.964 115.544 114.554 0.044 0.000 2.665 278 T HA -0.164 4.119 4.350 -0.112 0.000 0.268 278 T C 1.566 176.293 174.700 0.045 0.000 1.035 278 T CA 1.540 63.673 62.100 0.054 0.000 1.151 278 T CB -0.479 68.456 68.868 0.112 0.000 0.862 278 T HN 0.505 nan 8.240 nan 0.000 0.438 279 Y N 1.984 122.285 120.300 0.001 0.000 2.163 279 Y HA -0.107 4.376 4.550 -0.112 0.000 0.288 279 Y C 2.144 178.038 175.900 -0.010 0.000 1.136 279 Y CA 1.523 59.636 58.100 0.022 0.000 1.147 279 Y CB -0.547 37.962 38.460 0.081 0.000 0.987 279 Y HN 0.262 nan 8.280 nan 0.000 0.509 280 N N -0.945 117.815 118.700 0.100 0.000 2.223 280 N HA -0.189 4.484 4.740 -0.112 0.000 0.185 280 N C 1.999 177.451 175.510 -0.095 0.000 1.016 280 N CA 1.015 54.066 53.050 0.002 0.000 0.863 280 N CB -0.260 38.264 38.487 0.063 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.638 116.285 115.700 -0.088 0.000 2.359 281 S HA -0.042 4.361 4.470 -0.112 0.000 0.224 281 S C 1.825 176.333 174.600 -0.154 0.000 1.035 281 S CA 0.896 59.035 58.200 -0.101 0.000 1.018 281 S CB -0.139 63.009 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.309 120.735 120.570 -0.239 0.000 2.202 282 I HA -0.123 3.980 4.170 -0.112 0.000 0.242 282 I C 1.834 177.765 176.117 -0.311 0.000 1.091 282 I CA 1.049 62.148 61.300 -0.335 0.000 1.368 282 I CB -0.186 37.475 38.000 -0.565 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.177 119.548 119.600 -0.382 0.000 2.691 283 M HA -0.027 4.386 4.480 -0.112 0.000 0.227 283 M C 1.491 177.721 176.300 -0.117 0.000 1.120 283 M CA 1.088 56.238 55.300 -0.251 0.000 1.034 283 M CB -0.377 32.043 32.600 -0.299 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.666 118.677 120.400 -0.095 0.000 2.353 284 K HA 0.187 4.440 4.320 -0.112 0.000 0.195 284 K C -0.079 176.532 176.600 0.019 0.000 1.031 284 K CA -0.023 56.250 56.287 -0.023 0.000 1.079 284 K CB 0.479 32.974 32.500 -0.009 0.000 0.857 284 K HN 0.285 nan 8.250 nan 0.000 0.535 285 C N 1.204 120.490 119.300 -0.023 0.000 2.325 285 C HA 0.189 4.582 4.460 -0.112 0.000 0.370 285 C C 0.408 175.395 174.990 -0.006 0.000 1.217 285 C CA -0.980 58.041 59.018 0.005 0.000 2.254 285 C CB 1.043 28.758 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.122 120.517 120.400 -0.008 0.000 2.423 286 D HA 0.063 4.636 4.640 -0.112 0.000 0.238 286 D C 0.859 177.140 176.300 -0.031 0.000 1.142 286 D CA -0.054 53.926 54.000 -0.033 0.000 0.884 286 D CB 0.488 41.247 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.176 122.734 120.570 -0.020 0.000 2.208 287 I HA -0.208 3.895 4.170 -0.112 0.000 0.245 287 I C 1.850 177.975 176.117 0.013 0.000 1.097 287 I CA 1.249 62.548 61.300 -0.000 0.000 1.363 287 I CB -0.545 37.457 38.000 0.003 0.000 1.051 287 I HN 0.426 nan 8.210 nan 0.000 0.413 288 D N 0.882 121.281 120.400 -0.003 0.000 2.219 288 D HA -0.054 4.519 4.640 -0.112 0.000 0.205 288 D C 2.201 178.517 176.300 0.026 0.000 0.970 288 D CA 1.569 55.574 54.000 0.009 0.000 0.851 288 D CB -0.010 40.784 40.800 -0.011 0.000 0.943 288 D HN 0.580 nan 8.370 nan 0.000 0.488 289 I N -1.910 118.661 120.570 0.002 0.000 3.603 289 I HA 0.084 4.187 4.170 -0.112 0.000 0.297 289 I C 1.866 178.022 176.117 0.065 0.000 1.269 289 I CA 0.032 61.365 61.300 0.055 0.000 1.361 289 I CB 0.067 38.074 38.000 0.012 0.000 1.063 289 I HN -0.277 nan 8.210 nan 0.000 0.448 290 R N 2.532 123.056 120.500 0.040 0.000 2.152 290 R HA -0.096 4.177 4.340 -0.112 0.000 0.232 290 R C 2.084 178.485 176.300 0.168 0.000 1.117 290 R CA 1.344 57.466 56.100 0.037 0.000 0.981 290 R CB -0.445 29.896 30.300 0.069 0.000 0.870 290 R HN 0.550 nan 8.270 nan 0.000 0.451 291 K N 0.840 121.346 120.400 0.175 0.000 2.211 291 K HA -0.122 4.131 4.320 -0.112 0.000 0.203 291 K C 0.913 177.618 176.600 0.176 0.000 1.050 291 K CA 1.367 57.778 56.287 0.206 0.000 0.945 291 K CB -0.070 32.506 32.500 0.127 0.000 0.732 291 K HN 0.044 nan 8.250 nan 0.000 0.451 292 D N 1.372 121.850 120.400 0.130 0.000 2.084 292 D HA -0.074 4.499 4.640 -0.112 0.000 0.196 292 D C 2.088 178.434 176.300 0.077 0.000 0.985 292 D CA 0.812 54.874 54.000 0.104 0.000 0.826 292 D CB -0.127 40.749 40.800 0.125 0.000 0.978 292 D HN 0.035 nan 8.370 nan 0.000 0.456 293 L N 0.376 121.622 121.223 0.038 0.000 2.043 293 L HA -0.206 4.067 4.340 -0.112 0.000 0.212 293 L C 2.324 179.173 176.870 -0.034 0.000 1.075 293 L CA 1.395 56.212 54.840 -0.038 0.000 0.752 293 L CB -1.216 40.764 42.059 -0.131 0.000 0.891 293 L HN 0.145 nan 8.230 nan 0.000 0.432 294 Y N -0.744 119.578 120.300 0.036 0.000 2.293 294 Y HA -0.077 4.406 4.550 -0.112 0.000 0.291 294 Y C 2.274 178.197 175.900 0.038 0.000 1.137 294 Y CA 0.955 59.080 58.100 0.041 0.000 1.202 294 Y CB -0.527 37.959 38.460 0.044 0.000 0.990 294 Y HN 0.148 nan 8.280 nan 0.000 0.537 295 A N -0.743 122.190 122.820 0.189 0.000 2.337 295 A HA 0.134 4.387 4.320 -0.112 0.000 0.227 295 A C 0.390 178.020 177.584 0.077 0.000 1.259 295 A CA 0.138 52.245 52.037 0.117 0.000 0.870 295 A CB -0.380 18.673 19.000 0.089 0.000 0.927 295 A HN 0.357 nan 8.150 nan 0.000 0.497 296 N N 0.528 119.269 118.700 0.069 0.000 2.673 296 N HA 0.068 4.741 4.740 -0.112 0.000 0.265 296 N C -1.475 174.054 175.510 0.031 0.000 1.709 296 N CA -0.149 52.925 53.050 0.040 0.000 0.792 296 N CB 0.389 38.891 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.584 119.311 118.700 0.044 0.000 2.469 297 N HA 0.216 4.889 4.740 -0.112 0.000 0.239 297 N C -0.747 174.783 175.510 0.034 0.000 1.053 297 N CA -0.121 52.953 53.050 0.040 0.000 0.937 297 N CB 0.949 39.477 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.948 123.876 119.914 0.022 0.000 2.481 298 V HA 0.354 4.407 4.120 -0.112 0.000 0.286 298 V C 0.180 176.285 176.094 0.019 0.000 1.042 298 V CA -0.489 61.822 62.300 0.017 0.000 0.928 298 V CB 1.417 33.246 31.823 0.010 0.000 0.986 298 V HN 0.648 nan 8.190 nan 0.000 0.462 299 M N 4.644 124.255 119.600 0.018 0.000 2.336 299 M HA 0.577 4.990 4.480 -0.112 0.000 0.342 299 M C -0.198 176.105 176.300 0.005 0.000 1.128 299 M CA 0.288 55.598 55.300 0.017 0.000 1.016 299 M CB 1.834 34.446 32.600 0.021 0.000 1.665 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 2.141 117.844 115.700 0.005 0.000 2.579 300 S HA 1.016 5.419 4.470 -0.112 0.000 0.272 300 S C -0.520 174.074 174.600 -0.010 0.000 1.141 300 S CA -0.266 57.932 58.200 -0.003 0.000 0.843 300 S CB 1.877 65.085 63.200 0.013 0.000 1.122 300 S HN 1.409 nan 8.310 nan 0.000 0.468 301 G N -0.188 108.594 108.800 -0.029 0.000 2.640 301 G HA2 0.406 4.299 3.960 -0.112 0.000 0.686 301 G HA3 0.406 4.299 3.960 -0.112 0.000 0.686 301 G C 0.625 175.470 174.900 -0.092 0.000 1.229 301 G CA -0.086 44.991 45.100 -0.038 0.000 0.796 301 G HN 1.665 nan 8.290 nan 0.000 0.654 302 G N -0.305 108.434 108.800 -0.102 0.000 2.469 302 G HA2 -0.063 3.830 3.960 -0.112 0.000 0.219 302 G HA3 -0.063 3.830 3.960 -0.112 0.000 0.219 302 G C 1.740 176.507 174.900 -0.222 0.000 1.150 302 G CA 2.359 47.367 45.100 -0.153 0.000 0.763 302 G HN 1.324 nan 8.290 nan 0.000 0.561 303 T N 0.536 114.984 114.554 -0.176 0.000 3.118 303 T HA -0.004 4.279 4.350 -0.112 0.000 0.260 303 T C 2.376 176.921 174.700 -0.258 0.000 1.139 303 T CA 1.552 63.507 62.100 -0.241 0.000 1.085 303 T CB -0.220 68.624 68.868 -0.040 0.000 0.934 303 T HN 0.561 nan 8.240 nan 0.000 0.518 304 T N -0.817 113.640 114.554 -0.161 0.000 3.188 304 T HA 0.218 4.501 4.350 -0.112 0.000 0.250 304 T C 1.614 176.246 174.700 -0.112 0.000 1.077 304 T CA -0.138 61.919 62.100 -0.073 0.000 0.967 304 T CB -0.247 68.606 68.868 -0.025 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.261 119.704 119.600 -0.263 0.000 2.514 305 M HA 0.218 4.631 4.480 -0.112 0.000 0.258 305 M C -0.326 175.872 176.300 -0.171 0.000 1.119 305 M CA 0.094 55.265 55.300 -0.215 0.000 1.111 305 M CB -0.718 31.737 32.600 -0.241 0.000 1.390 305 M HN 0.279 nan 8.290 nan 0.000 0.475 306 Y N 2.156 122.460 120.300 0.006 0.000 2.846 306 Y HA -0.006 4.476 4.550 -0.113 0.000 0.352 306 Y C -1.786 174.087 175.900 -0.045 0.000 1.298 306 Y CA -1.711 56.403 58.100 0.022 0.000 1.634 306 Y CB -1.359 37.151 38.460 0.084 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.010 nan 4.420 nan 0.000 0.264 307 P C 0.812 178.020 177.300 -0.153 0.000 1.179 307 P CA 1.586 64.581 63.100 -0.176 0.000 0.763 307 P CB 0.543 31.987 31.700 -0.426 0.000 0.806 308 G N 2.301 111.030 108.800 -0.117 0.000 2.143 308 G HA2 -0.322 3.571 3.960 -0.112 0.000 0.248 308 G HA3 -0.322 3.571 3.960 -0.112 0.000 0.248 308 G C 0.715 175.591 174.900 -0.039 0.000 0.991 308 G CA 0.256 45.293 45.100 -0.105 0.000 0.689 308 G HN 0.585 nan 8.290 nan 0.000 0.522 309 I N -0.094 120.504 120.570 0.047 0.000 2.406 309 I HA 0.272 4.375 4.170 -0.112 0.000 0.249 309 I C 2.710 178.902 176.117 0.125 0.000 1.122 309 I CA 2.048 63.442 61.300 0.156 0.000 1.431 309 I CB -0.107 38.006 38.000 0.189 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.311 123.164 122.820 0.055 0.000 1.872 310 A HA -0.186 4.067 4.320 -0.112 0.000 0.214 310 A C 1.987 179.576 177.584 0.008 0.000 1.187 310 A CA 1.860 53.921 52.037 0.038 0.000 0.614 310 A CB -0.743 18.266 19.000 0.015 0.000 0.826 310 A HN 0.444 nan 8.150 nan 0.000 0.442 311 D N -0.527 119.853 120.400 -0.033 0.000 2.104 311 D HA -0.145 4.428 4.640 -0.112 0.000 0.194 311 D C 2.107 178.345 176.300 -0.103 0.000 0.994 311 D CA 0.877 54.837 54.000 -0.067 0.000 0.830 311 D CB -0.327 40.418 40.800 -0.092 0.000 0.959 311 D HN 0.180 nan 8.370 nan 0.000 0.452 312 R N 0.218 120.631 120.500 -0.144 0.000 2.073 312 R HA -0.047 4.226 4.340 -0.112 0.000 0.234 312 R C 2.148 178.334 176.300 -0.190 0.000 1.134 312 R CA 0.695 56.636 56.100 -0.266 0.000 0.952 312 R CB -0.422 29.638 30.300 -0.400 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.603 120.196 119.600 -0.012 0.000 2.229 313 M HA -0.137 4.276 4.480 -0.112 0.000 0.264 313 M C 2.064 178.396 176.300 0.054 0.000 1.063 313 M CA 1.282 56.635 55.300 0.089 0.000 1.114 313 M CB -0.682 32.025 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.380 120.190 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.103 4.340 -0.112 0.000 0.204 314 Q C 1.919 177.914 176.000 -0.009 0.000 0.986 314 Q CA 1.400 57.210 55.803 0.012 0.000 0.843 314 Q CB -0.091 28.641 28.738 -0.010 0.000 0.904 314 Q HN 0.285 nan 8.270 nan 0.000 0.420 315 K N 0.429 120.796 120.400 -0.056 0.000 2.296 315 K HA -0.027 4.226 4.320 -0.112 0.000 0.200 315 K C 1.804 178.351 176.600 -0.089 0.000 1.048 315 K CA 0.364 56.604 56.287 -0.078 0.000 0.966 315 K CB 0.179 32.611 32.500 -0.113 0.000 0.754 315 K HN 0.197 nan 8.250 nan 0.000 0.466 316 E N 0.722 120.862 120.200 -0.099 0.000 2.072 316 E HA -0.093 4.190 4.350 -0.112 0.000 0.190 316 E C 1.996 178.614 176.600 0.029 0.000 0.982 316 E CA 0.963 57.299 56.400 -0.107 0.000 0.803 316 E CB 0.056 29.651 29.700 -0.175 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.168 119.460 120.570 0.096 0.000 3.030 317 I HA -0.039 4.064 4.170 -0.112 0.000 0.270 317 I C 2.191 178.363 176.117 0.092 0.000 1.211 317 I CA 0.941 62.340 61.300 0.164 0.000 1.479 317 I CB -0.527 37.643 38.000 0.283 0.000 1.105 317 I HN -0.146 nan 8.210 nan 0.000 0.447 318 T N 0.927 115.499 114.554 0.030 0.000 2.684 318 T HA -0.110 4.173 4.350 -0.112 0.000 0.267 318 T C 1.930 176.609 174.700 -0.034 0.000 1.036 318 T CA 1.376 63.465 62.100 -0.019 0.000 1.148 318 T CB -0.794 68.056 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.033 122.832 122.820 -0.035 0.000 2.255 319 A HA 0.481 4.734 4.320 -0.112 0.000 0.206 319 A C 1.990 179.538 177.584 -0.060 0.000 1.193 319 A CA 0.308 52.316 52.037 -0.048 0.000 0.794 319 A CB -0.700 18.265 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.182 119.005 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.622 4.340 -0.112 0.000 0.246 320 L C 1.173 178.019 176.870 -0.040 0.000 1.100 320 L CA 0.223 54.966 54.840 -0.162 0.000 0.919 320 L CB 0.251 42.088 42.059 -0.370 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.892 123.743 122.820 0.052 0.000 2.340 321 A HA 0.512 4.765 4.320 -0.112 0.000 0.268 321 A C -2.322 175.227 177.584 -0.058 0.000 1.100 321 A CA -1.077 50.968 52.037 0.013 0.000 0.803 321 A CB -0.331 18.459 19.000 -0.350 0.000 1.043 321 A HN -0.029 nan 8.150 nan 0.000 0.488 322 P HA 0.116 nan 4.420 nan 0.000 0.263 322 P C 0.631 177.886 177.300 -0.075 0.000 1.195 322 P CA 0.174 63.252 63.100 -0.036 0.000 0.762 322 P CB 0.711 32.407 31.700 -0.007 0.000 0.799 323 S N 1.424 117.093 115.700 -0.051 0.000 2.462 323 S HA -0.146 4.257 4.470 -0.112 0.000 0.243 323 S C 1.578 176.147 174.600 -0.051 0.000 1.003 323 S CA 1.768 59.936 58.200 -0.053 0.000 0.970 323 S CB -0.965 62.214 63.200 -0.035 0.000 0.762 323 S HN 0.690 nan 8.310 nan 0.000 0.510 324 T N -0.986 113.541 114.554 -0.045 0.000 3.098 324 T HA 0.152 4.435 4.350 -0.112 0.000 0.266 324 T C 0.413 175.086 174.700 -0.046 0.000 1.145 324 T CA 0.371 62.451 62.100 -0.033 0.000 1.092 324 T CB -0.258 68.599 68.868 -0.017 0.000 0.908 324 T HN 0.168 nan 8.240 nan 0.000 0.526 325 M N 1.631 121.176 119.600 -0.091 0.000 2.409 325 M HA 0.448 4.861 4.480 -0.112 0.000 0.329 325 M C -0.340 175.899 176.300 -0.101 0.000 1.180 325 M CA -0.906 54.317 55.300 -0.128 0.000 1.053 325 M CB 1.585 33.993 32.600 -0.320 0.000 1.586 325 M HN -0.048 nan 8.290 nan 0.000 0.461 326 K N 3.178 123.547 120.400 -0.051 0.000 2.213 326 K HA 0.491 4.744 4.320 -0.112 0.000 0.270 326 K C -1.456 175.153 176.600 0.015 0.000 1.002 326 K CA -0.560 55.719 56.287 -0.013 0.000 0.868 326 K CB 0.678 33.189 32.500 0.018 0.000 1.093 326 K HN 0.581 nan 8.250 nan 0.000 0.454 327 I N 3.748 124.325 120.570 0.013 0.000 2.488 327 I HA 0.338 4.441 4.170 -0.112 0.000 0.299 327 I C -0.521 175.640 176.117 0.075 0.000 0.984 327 I CA -0.169 61.174 61.300 0.072 0.000 1.250 327 I CB 1.460 39.481 38.000 0.036 0.000 1.389 327 I HN 0.575 nan 8.210 nan 0.000 0.488 328 K N 6.409 126.867 120.400 0.097 0.000 2.635 328 K HA 0.393 4.646 4.320 -0.112 0.000 0.266 328 K C -1.883 174.756 176.600 0.065 0.000 1.033 328 K CA -0.462 55.864 56.287 0.065 0.000 0.919 328 K CB 0.870 33.401 32.500 0.052 0.000 1.289 328 K HN 0.337 nan 8.250 nan 0.000 0.463 329 I N 6.059 126.661 120.570 0.054 0.000 2.287 329 I HA 0.249 4.352 4.170 -0.112 0.000 0.290 329 I C -0.052 176.084 176.117 0.033 0.000 1.069 329 I CA -0.744 60.587 61.300 0.051 0.000 1.237 329 I CB -0.013 38.021 38.000 0.056 0.000 1.418 329 I HN 0.472 nan 8.210 nan 0.000 0.481 330 I N 5.285 125.872 120.570 0.028 0.000 2.371 330 I HA 0.444 4.547 4.170 -0.112 0.000 0.290 330 I C 0.652 176.777 176.117 0.013 0.000 1.028 330 I CA 0.163 61.472 61.300 0.015 0.000 1.345 330 I CB 1.333 39.339 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.731 130.554 122.820 0.006 0.000 2.702 331 A HA 0.747 5.000 4.320 -0.112 0.000 0.305 331 A C -2.550 175.027 177.584 -0.011 0.000 1.213 331 A CA -1.220 50.816 52.037 -0.001 0.000 0.745 331 A CB -0.186 18.815 19.000 0.001 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.276 nan 4.420 nan 0.000 0.274 332 P C -1.735 175.549 177.300 -0.026 0.000 1.246 332 P CA -1.231 61.859 63.100 -0.016 0.000 0.795 332 P CB 0.841 32.533 31.700 -0.012 0.000 1.006 333 P HA -0.119 nan 4.420 nan 0.000 0.218 333 P C 0.405 177.676 177.300 -0.048 0.000 1.152 333 P CA 1.474 64.554 63.100 -0.033 0.000 0.826 333 P CB 0.120 31.808 31.700 -0.019 0.000 0.790 334 E N 0.671 120.855 120.200 -0.028 0.000 2.494 334 E HA -0.074 4.209 4.350 -0.112 0.000 0.193 334 E C 1.903 178.456 176.600 -0.078 0.000 1.074 334 E CA 0.068 56.448 56.400 -0.034 0.000 0.867 334 E CB -1.134 28.596 29.700 0.051 0.000 0.924 334 E HN 0.410 nan 8.360 nan 0.000 0.502 335 R N 2.334 122.789 120.500 -0.074 0.000 2.204 335 R HA -0.296 3.976 4.340 -0.112 0.000 0.253 335 R C 1.550 177.776 176.300 -0.123 0.000 1.172 335 R CA 1.907 57.964 56.100 -0.072 0.000 0.994 335 R CB -0.781 29.482 30.300 -0.061 0.000 0.874 335 R HN 0.367 nan 8.270 nan 0.000 0.462 336 K N -0.606 119.639 120.400 -0.259 0.000 2.360 336 K HA -0.126 4.127 4.320 -0.112 0.000 0.201 336 K C 0.186 176.560 176.600 -0.376 0.000 1.046 336 K CA 1.184 57.255 56.287 -0.360 0.000 0.945 336 K CB -0.005 32.179 32.500 -0.527 0.000 0.750 336 K HN 0.322 nan 8.250 nan 0.000 0.464 337 Y N 0.774 121.094 120.300 0.032 0.000 2.696 337 Y HA 0.351 4.834 4.550 -0.112 0.000 0.260 337 Y C 1.501 177.482 175.900 0.135 0.000 1.165 337 Y CA -1.360 56.795 58.100 0.090 0.000 1.189 337 Y CB 0.413 38.920 38.460 0.079 0.000 1.180 337 Y HN -0.005 nan 8.280 nan 0.000 0.538 338 S N 0.027 115.821 115.700 0.157 0.000 2.359 338 S HA -0.192 4.211 4.470 -0.112 0.000 0.223 338 S C 2.248 176.925 174.600 0.129 0.000 1.039 338 S CA 1.916 60.186 58.200 0.116 0.000 1.042 338 S CB -0.439 62.795 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.040 119.954 119.914 0.133 0.000 2.250 339 V HA -0.259 3.794 4.120 -0.112 0.000 0.250 339 V C 1.836 178.003 176.094 0.122 0.000 1.060 339 V CA 2.233 64.601 62.300 0.113 0.000 1.030 339 V CB -0.729 31.165 31.823 0.119 0.000 0.643 339 V HN 0.709 nan 8.190 nan 0.000 0.445 340 W N 0.077 121.416 121.300 0.065 0.000 2.381 340 W HA -0.091 4.502 4.660 -0.111 0.000 0.301 340 W C 2.249 178.785 176.519 0.029 0.000 1.205 340 W CA 1.547 58.915 57.345 0.037 0.000 1.285 340 W CB -0.124 29.352 29.460 0.026 0.000 1.133 340 W HN 0.177 nan 8.180 nan 0.000 0.521 341 I N 0.218 120.934 120.570 0.244 0.000 2.315 341 I HA -0.161 3.941 4.170 -0.112 0.000 0.248 341 I C 2.617 178.702 176.117 -0.053 0.000 1.117 341 I CA 1.444 62.827 61.300 0.139 0.000 1.404 341 I CB -1.177 36.953 38.000 0.217 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.466 109.253 108.800 -0.022 0.000 2.432 342 G HA2 -0.180 3.713 3.960 -0.112 0.000 0.219 342 G HA3 -0.180 3.713 3.960 -0.112 0.000 0.219 342 G C 1.686 176.561 174.900 -0.041 0.000 1.135 342 G CA 0.843 45.952 45.100 0.014 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.104 108.777 108.800 -0.211 0.000 2.408 343 G HA2 -0.102 3.791 3.960 -0.112 0.000 0.215 343 G HA3 -0.102 3.791 3.960 -0.112 0.000 0.215 343 G C 2.016 176.656 174.900 -0.435 0.000 1.156 343 G CA 1.323 46.218 45.100 -0.342 0.000 0.793 343 G HN 0.444 nan 8.290 nan 0.000 0.535 344 S N 0.047 115.415 115.700 -0.554 0.000 2.368 344 S HA -0.057 4.346 4.470 -0.112 0.000 0.225 344 S C 2.366 176.836 174.600 -0.217 0.000 1.030 344 S CA 1.007 58.928 58.200 -0.465 0.000 0.999 344 S CB -0.245 62.653 63.200 -0.503 0.000 0.844 344 S HN 0.357 nan 8.310 nan 0.000 0.459 345 I N 0.823 121.301 120.570 -0.153 0.000 2.090 345 I HA -0.159 3.944 4.170 -0.112 0.000 0.236 345 I C 2.320 178.401 176.117 -0.060 0.000 1.064 345 I CA 1.107 62.368 61.300 -0.065 0.000 1.324 345 I CB -0.399 37.563 38.000 -0.063 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.107 122.291 121.223 -0.066 0.000 2.013 346 L HA -0.220 4.053 4.340 -0.112 0.000 0.212 346 L C 2.380 178.873 176.870 -0.628 0.000 1.073 346 L CA 2.371 57.031 54.840 -0.299 0.000 0.753 346 L CB -0.697 41.082 42.059 -0.468 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.468 120.978 122.820 -0.623 0.000 2.067 347 A HA -0.068 4.185 4.320 -0.112 0.000 0.217 347 A C 2.324 179.870 177.584 -0.063 0.000 1.156 347 A CA 1.233 52.943 52.037 -0.544 0.000 0.683 347 A CB -0.753 18.091 19.000 -0.260 0.000 0.808 347 A HN 0.648 nan 8.150 nan 0.000 0.455 348 S N -0.827 114.840 115.700 -0.055 0.000 2.501 348 S HA 0.211 4.614 4.470 -0.112 0.000 0.220 348 S C 0.723 175.358 174.600 0.059 0.000 0.997 348 S CA -0.299 57.928 58.200 0.046 0.000 0.919 348 S CB -0.367 62.851 63.200 0.029 0.000 0.778 348 S HN 0.279 nan 8.310 nan 0.000 0.523 349 L N 3.082 124.318 121.223 0.022 0.000 2.514 349 L HA 0.108 4.381 4.340 -0.112 0.000 0.280 349 L C 1.344 178.276 176.870 0.102 0.000 1.223 349 L CA 0.453 55.325 54.840 0.053 0.000 0.864 349 L CB 0.347 42.428 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.591 117.337 115.700 0.077 0.000 2.383 350 S HA -0.158 4.245 4.470 -0.112 0.000 0.229 350 S C 1.422 176.063 174.600 0.069 0.000 1.030 350 S CA 1.884 60.126 58.200 0.070 0.000 1.002 350 S CB -0.277 62.952 63.200 0.048 0.000 0.829 350 S HN 0.873 nan 8.310 nan 0.000 0.467 351 T N -0.758 113.833 114.554 0.063 0.000 3.107 351 T HA 0.257 4.540 4.350 -0.112 0.000 0.249 351 T C 1.064 175.773 174.700 0.015 0.000 1.096 351 T CA -0.138 61.983 62.100 0.034 0.000 1.012 351 T CB -0.306 68.572 68.868 0.016 0.000 0.977 351 T HN 0.336 nan 8.240 nan 0.000 0.527 352 F N 1.815 121.685 119.950 -0.133 0.000 2.615 352 F HA 0.222 4.682 4.527 -0.111 0.000 0.297 352 F C 2.403 178.040 175.800 -0.272 0.000 1.124 352 F CA 0.110 57.935 58.000 -0.291 0.000 1.451 352 F CB -0.117 38.644 39.000 -0.398 0.000 1.103 352 F HN 0.025 nan 8.300 nan 0.000 0.569 353 Q N 0.699 120.488 119.800 -0.019 0.000 2.112 353 Q HA -0.224 4.049 4.340 -0.112 0.000 0.206 353 Q C 1.776 177.782 176.000 0.009 0.000 0.987 353 Q CA 1.875 57.774 55.803 0.159 0.000 0.858 353 Q CB -0.254 28.584 28.738 0.167 0.000 0.905 353 Q HN 0.541 nan 8.270 nan 0.000 0.420 354 Q N -0.987 118.746 119.800 -0.112 0.000 2.515 354 Q HA -0.068 4.205 4.340 -0.112 0.000 0.212 354 Q C 1.077 176.943 176.000 -0.224 0.000 0.970 354 Q CA 0.597 56.331 55.803 -0.116 0.000 0.941 354 Q CB -0.176 28.513 28.738 -0.082 0.000 0.998 354 Q HN 0.355 nan 8.270 nan 0.000 0.518 355 M N -1.314 117.965 119.600 -0.535 0.000 2.382 355 M HA 0.197 4.609 4.480 -0.112 0.000 0.247 355 M C -0.437 175.572 176.300 -0.485 0.000 1.104 355 M CA -0.165 54.794 55.300 -0.568 0.000 1.030 355 M CB 0.176 32.282 32.600 -0.824 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.952 122.960 121.300 -0.486 0.000 2.443 356 W HA 0.012 4.605 4.660 -0.112 0.000 0.335 356 W C -0.050 176.490 176.519 0.035 0.000 1.382 356 W CA -0.544 56.709 57.345 -0.154 0.000 1.305 356 W CB 0.078 29.486 29.460 -0.088 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.677 125.523 120.570 0.460 0.000 2.436 357 I HA 0.010 4.113 4.170 -0.112 0.000 0.289 357 I C 1.035 177.400 176.117 0.413 0.000 1.083 357 I CA -0.286 61.238 61.300 0.372 0.000 1.372 357 I CB -0.737 37.502 38.000 0.399 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.244 117.918 114.554 0.200 0.000 2.918 358 T HA 0.309 4.592 4.350 -0.112 0.000 0.283 358 T C 1.194 175.805 174.700 -0.148 0.000 1.001 358 T CA -0.832 61.328 62.100 0.100 0.000 1.041 358 T CB 1.360 70.254 68.868 0.042 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.564 120.821 120.400 -0.239 0.000 2.228 359 K HA -0.211 4.042 4.320 -0.112 0.000 0.205 359 K C 2.039 178.527 176.600 -0.187 0.000 1.045 359 K CA 1.295 57.357 56.287 -0.375 0.000 0.931 359 K CB -0.557 31.860 32.500 -0.137 0.000 0.727 359 K HN 0.573 nan 8.250 nan 0.000 0.458 360 Q N 1.153 120.892 119.800 -0.103 0.000 1.967 360 Q HA -0.178 4.095 4.340 -0.112 0.000 0.202 360 Q C 1.949 177.907 176.000 -0.070 0.000 0.985 360 Q CA 1.974 57.737 55.803 -0.067 0.000 0.839 360 Q CB -0.207 28.508 28.738 -0.038 0.000 0.906 360 Q HN 0.494 nan 8.270 nan 0.000 0.423 361 E N -0.371 119.802 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.049 4.350 -0.112 0.000 0.200 361 E C 1.769 178.353 176.600 -0.027 0.000 1.012 361 E CA 1.860 58.250 56.400 -0.017 0.000 0.812 361 E CB -0.437 29.284 29.700 0.035 0.000 0.743 361 E HN 0.377 nan 8.360 nan 0.000 0.453 362 Y N 1.679 121.825 120.300 -0.257 0.000 2.109 362 Y HA -0.208 4.275 4.550 -0.112 0.000 0.285 362 Y C 1.776 177.566 175.900 -0.184 0.000 1.131 362 Y CA 1.862 59.795 58.100 -0.278 0.000 1.121 362 Y CB -0.338 37.719 38.460 -0.672 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.065 120.303 120.400 -0.271 0.000 2.271 363 D HA -0.183 4.390 4.640 -0.112 0.000 0.207 363 D C 1.739 177.901 176.300 -0.230 0.000 0.983 363 D CA 1.687 55.522 54.000 -0.276 0.000 0.878 363 D CB -0.085 40.637 40.800 -0.131 0.000 0.920 363 D HN 0.621 nan 8.370 nan 0.000 0.479 364 E N -0.519 119.576 120.200 -0.175 0.000 2.216 364 E HA 0.147 4.430 4.350 -0.112 0.000 0.192 364 E C 1.621 178.150 176.600 -0.120 0.000 0.973 364 E CA 0.370 56.696 56.400 -0.123 0.000 0.851 364 E CB 0.399 30.052 29.700 -0.078 0.000 0.804 364 E HN 0.136 nan 8.360 nan 0.000 0.477 365 A N 0.559 123.303 122.820 -0.126 0.000 2.382 365 A HA 0.488 4.741 4.320 -0.112 0.000 0.228 365 A C 0.951 178.483 177.584 -0.086 0.000 1.217 365 A CA 0.544 52.535 52.037 -0.076 0.000 0.923 365 A CB 0.296 19.288 19.000 -0.013 0.000 0.979 365 A HN 0.233 nan 8.150 nan 0.000 0.515 366 G N -0.363 108.306 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.753 3.960 -0.112 0.000 0.628 366 G HA3 -0.140 3.753 3.960 -0.112 0.000 0.628 366 G C -1.610 173.329 174.900 0.064 0.000 1.412 366 G CA -0.269 44.698 45.100 -0.223 0.000 0.864 366 G HN 0.059 nan 8.290 nan 0.000 0.544 367 P HA -0.003 nan 4.420 nan 0.000 0.223 367 P C 2.013 179.470 177.300 0.261 0.000 1.144 367 P CA 1.572 64.921 63.100 0.416 0.000 0.783 367 P CB 0.048 31.930 31.700 0.304 0.000 0.771 368 S N -0.641 115.168 115.700 0.180 0.000 2.374 368 S HA -0.217 4.186 4.470 -0.112 0.000 0.227 368 S C 1.740 176.445 174.600 0.175 0.000 1.037 368 S CA 1.122 59.425 58.200 0.172 0.000 1.024 368 S CB -1.037 62.226 63.200 0.106 0.000 0.861 368 S HN 0.048 nan 8.310 nan 0.000 0.456 369 I N 0.941 121.605 120.570 0.156 0.000 2.113 369 I HA -0.156 3.947 4.170 -0.112 0.000 0.242 369 I C 2.177 178.372 176.117 0.130 0.000 1.057 369 I CA 1.610 62.989 61.300 0.133 0.000 1.314 369 I CB -0.594 37.496 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.490 119.529 119.914 0.176 0.000 2.951 370 V HA -0.192 3.861 4.120 -0.112 0.000 0.255 370 V C 2.451 178.585 176.094 0.067 0.000 1.088 370 V CA 1.651 64.027 62.300 0.126 0.000 1.109 370 V CB -0.885 31.037 31.823 0.166 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.496 120.599 119.070 0.055 0.000 2.457 371 H HA -0.014 4.474 4.556 -0.112 0.000 0.297 371 H C 1.398 176.738 175.328 0.020 0.000 1.092 371 H CA 1.544 57.612 56.048 0.035 0.000 1.309 371 H CB -0.165 29.626 29.762 0.049 0.000 1.382 371 H HN 0.584 nan 8.280 nan 0.000 0.535 372 R N 0.000 120.336 120.500 -0.273 0.000 2.786 372 R HA 0.000 4.273 4.340 -0.112 0.000 0.208 372 R CA 0.000 55.959 56.100 -0.234 0.000 0.921 372 R CB 0.000 30.189 30.300 -0.186 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535