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_X 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 1.387 121.566 120.200 -0.035 0.000 2.196 2 E HA -0.235 4.137 4.350 0.037 0.000 0.222 2 E C 1.031 177.578 176.600 -0.089 0.000 1.072 2 E CA 2.707 59.070 56.400 -0.063 0.000 0.902 2 E CB -0.204 29.462 29.700 -0.056 0.000 0.780 2 E HN 0.668 nan 8.360 nan 0.000 0.467 3 D N -2.152 118.211 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.675 4.640 0.037 0.000 0.223 3 D C 1.304 177.616 176.300 0.020 0.000 1.186 3 D CA 0.139 54.100 54.000 -0.065 0.000 0.821 3 D CB -0.487 40.227 40.800 -0.144 0.000 1.072 3 D HN 0.201 nan 8.370 nan 0.000 0.518 4 E N 1.359 121.581 120.200 0.037 0.000 2.085 4 E HA -0.228 4.144 4.350 0.037 0.000 0.194 4 E C 1.353 178.000 176.600 0.079 0.000 0.994 4 E CA 2.195 58.635 56.400 0.067 0.000 0.801 4 E CB 0.036 29.764 29.700 0.046 0.000 0.743 4 E HN 0.404 nan 8.360 nan 0.000 0.453 5 T N -1.976 112.611 114.554 0.055 0.000 2.851 5 T HA -0.034 4.338 4.350 0.037 0.000 0.262 5 T C 1.971 176.765 174.700 0.158 0.000 1.043 5 T CA 1.443 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 0.019 nan 8.240 nan 0.000 0.446 6 T N 2.220 116.858 114.554 0.139 0.000 3.035 6 T HA 0.386 4.758 4.350 0.037 0.000 0.268 6 T C 1.033 175.915 174.700 0.304 0.000 1.109 6 T CA 0.505 62.733 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 1.748 124.689 122.820 0.202 0.000 2.409 7 A HA 0.578 4.921 4.320 0.037 0.000 0.262 7 A C 0.058 177.755 177.584 0.188 0.000 1.113 7 A CA -0.394 51.743 52.037 0.168 0.000 0.790 7 A CB 0.035 19.190 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.376 123.659 121.223 0.099 0.000 2.344 8 L HA 0.634 4.996 4.340 0.037 0.000 0.272 8 L C -0.660 176.216 176.870 0.009 0.000 1.035 8 L CA -0.898 53.928 54.840 -0.023 0.000 0.807 8 L CB 1.703 43.707 42.059 -0.092 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 V N 1.282 121.187 119.914 -0.014 0.000 2.482 9 V HA 0.239 4.382 4.120 0.037 0.000 0.295 9 V C -0.810 175.363 176.094 0.130 0.000 1.026 9 V CA -0.548 61.706 62.300 -0.076 0.000 0.856 9 V CB 1.910 33.410 31.823 -0.540 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.423 123.776 119.300 0.089 0.000 2.316 10 C HA 0.652 5.134 4.460 0.037 0.000 0.324 10 C C -0.522 174.557 174.990 0.148 0.000 1.226 10 C CA -0.460 58.644 59.018 0.142 0.000 1.450 10 C CB 0.259 28.035 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 0.218 0.000 2.412 11 D HA 0.269 4.931 4.640 0.037 0.000 0.224 11 D C -0.292 176.059 176.300 0.084 0.000 1.093 11 D CA 0.097 54.197 54.000 0.165 0.000 0.850 11 D CB 0.541 41.493 40.800 0.254 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.897 121.643 118.700 0.077 0.000 2.408 12 N HA 0.430 5.193 4.740 0.037 0.000 0.257 12 N C 0.177 175.683 175.510 -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 0.049 108.820 108.800 -0.048 0.000 2.644 13 G HA2 0.265 4.247 3.960 0.037 0.000 0.307 13 G HA3 0.265 4.247 3.960 0.037 0.000 0.307 13 G C 0.484 175.361 174.900 -0.037 0.000 1.250 13 G CA -0.419 44.666 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 -0.009 0.000 2.406 14 S HA 0.008 4.500 4.470 0.037 0.000 0.228 14 S C 2.062 176.698 174.600 0.060 0.000 1.020 14 S CA 1.432 59.630 58.200 -0.002 0.000 0.965 14 S CB 0.055 63.237 63.200 -0.030 0.000 0.798 14 S HN 0.805 nan 8.310 nan 0.000 0.488 15 G N 0.069 108.896 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.345 3.960 0.037 0.000 0.201 15 G HA3 0.363 4.345 3.960 0.037 0.000 0.201 15 G C 0.023 174.930 174.900 0.012 0.000 1.102 15 G CA 0.016 45.170 45.100 0.090 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.209 122.408 121.223 -0.040 0.000 2.354 16 L HA 0.639 5.002 4.340 0.037 0.000 0.269 16 L C -0.355 176.391 176.870 -0.207 0.000 1.005 16 L CA -1.168 53.605 54.840 -0.112 0.000 0.819 16 L CB 1.815 43.844 42.059 -0.050 0.000 1.311 16 L HN -0.124 nan 8.230 nan 0.000 0.423 17 V N 2.168 121.820 119.914 -0.436 0.000 2.539 17 V HA 0.503 4.645 4.120 0.037 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 1.800 33.049 31.823 -0.957 0.000 0.993 17 V HN 0.598 nan 8.190 nan 0.000 0.464 18 K N 2.943 123.242 120.400 -0.167 0.000 2.323 18 K HA 0.879 5.221 4.320 0.037 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 34.371 32.500 -0.175 0.000 1.109 18 K HN 0.955 nan 8.250 nan 0.000 0.429 19 A N 1.094 123.766 122.820 -0.247 0.000 2.593 19 A HA 0.960 5.302 4.320 0.037 0.000 0.290 19 A C -0.580 176.943 177.584 -0.101 0.000 1.126 19 A CA -0.203 51.847 52.037 0.022 0.000 0.695 19 A CB 1.684 20.697 19.000 0.021 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.321 107.494 108.800 0.026 0.000 2.352 20 G HA2 0.504 4.486 3.960 0.037 0.000 0.283 20 G HA3 0.504 4.486 3.960 0.037 0.000 0.283 20 G C -1.666 173.146 174.900 -0.148 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 1.370 121.520 119.950 0.334 0.000 2.443 21 F HA 0.700 5.249 4.527 0.037 0.000 0.335 21 F C 1.013 176.930 175.800 0.194 0.000 1.104 21 F CA -0.043 58.081 58.000 0.208 0.000 1.013 21 F CB 2.066 41.145 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.979 124.924 122.820 0.208 0.000 2.520 22 A HA 0.463 4.805 4.320 0.037 0.000 0.245 22 A C 1.120 178.787 177.584 0.139 0.000 1.072 22 A CA 0.933 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 1.433 nan 8.150 nan 0.000 0.499 23 G N 2.207 111.063 108.800 0.094 0.000 2.659 23 G HA2 -0.169 3.813 3.960 0.037 0.000 0.202 23 G HA3 -0.169 3.813 3.960 0.037 0.000 0.202 23 G C 0.043 175.036 174.900 0.154 0.000 1.186 23 G CA 0.118 45.286 45.100 0.113 0.000 0.783 23 G HN 0.763 nan 8.290 nan 0.000 0.521 24 D N 1.412 121.965 120.400 0.254 0.000 2.364 24 D HA 0.251 4.913 4.640 0.037 0.000 0.236 24 D C 0.594 177.075 176.300 0.302 0.000 1.221 24 D CA 0.157 54.321 54.000 0.273 0.000 0.891 24 D CB 0.644 41.651 40.800 0.345 0.000 1.190 24 D HN 0.290 nan 8.370 nan 0.000 0.449 25 D N -0.795 119.734 120.400 0.214 0.000 2.333 25 D HA 0.176 4.838 4.640 0.037 0.000 0.208 25 D C 0.179 176.618 176.300 0.231 0.000 0.984 25 D CA 0.489 54.606 54.000 0.196 0.000 0.873 25 D CB 0.684 41.552 40.800 0.114 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 4.847 4.320 0.037 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 0.110 nan 4.420 nan 0.000 0.264 27 P C 0.171 177.046 177.300 -0.710 0.000 1.193 27 P CA 0.103 62.268 63.100 -1.558 0.000 0.763 27 P CB 0.894 31.636 31.700 -1.597 0.000 0.810 28 R N 3.294 123.525 120.500 -0.448 0.000 2.148 28 R HA 0.112 4.474 4.340 0.037 0.000 0.223 28 R C 0.395 176.605 176.300 -0.149 0.000 1.088 28 R CA 1.090 57.088 56.100 -0.171 0.000 0.985 28 R CB -0.305 30.000 30.300 0.008 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.446 122.262 122.820 -0.187 0.000 2.381 29 A HA 0.636 4.978 4.320 0.037 0.000 0.299 29 A C -1.544 176.040 177.584 -0.001 0.000 1.049 29 A CA -0.686 51.339 52.037 -0.021 0.000 0.715 29 A CB 1.913 20.965 19.000 0.088 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.726 122.706 119.914 0.110 0.000 2.623 30 V HA 0.816 4.959 4.120 0.037 0.000 0.304 30 V C -0.967 175.295 176.094 0.281 0.000 1.054 30 V CA -0.483 61.854 62.300 0.061 0.000 0.882 30 V CB 0.863 32.672 31.823 -0.024 0.000 1.002 30 V HN 1.174 nan 8.190 nan 0.000 0.424 31 F N 3.583 123.516 119.950 -0.029 0.000 2.725 31 F HA 0.826 5.375 4.527 0.038 0.000 0.309 31 F C -3.137 172.645 175.800 -0.030 0.000 1.132 31 F CA -2.417 55.573 58.000 -0.017 0.000 0.957 31 F CB 1.337 40.340 39.000 0.005 0.000 1.286 31 F HN 0.317 nan 8.300 nan 0.000 0.440 32 P HA 0.021 nan 4.420 nan 0.000 0.269 32 P C -0.257 176.999 177.300 -0.074 0.000 1.209 32 P CA 0.015 63.110 63.100 -0.009 0.000 0.776 32 P CB 1.410 33.100 31.700 -0.017 0.000 0.876 33 S N 2.337 117.929 115.700 -0.180 0.000 3.548 33 S HA 0.261 4.754 4.470 0.037 0.000 0.195 33 S C 0.332 174.724 174.600 -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 0.352 120.725 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.863 4.170 0.037 0.000 0.310 34 I C -0.476 175.508 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.779 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 -0.173 nan 8.210 nan 0.000 0.447 35 V N 1.560 121.363 119.914 -0.184 0.000 2.532 35 V HA 0.626 4.768 4.120 0.037 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 1.743 33.510 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 4.687 3.960 0.037 0.000 0.326 36 G HA3 0.705 4.687 3.960 0.037 0.000 0.326 36 G C -0.826 174.111 174.900 0.062 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 2.272 122.794 120.500 0.037 0.000 2.435 37 R HA 0.437 4.799 4.340 0.037 0.000 0.308 37 R C -2.454 173.868 176.300 0.036 0.000 0.975 37 R CA -2.336 53.785 56.100 0.035 0.000 0.867 37 R CB 1.889 32.190 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 0.123 63.254 63.100 0.051 0.000 0.763 38 P CB 0.775 32.538 31.700 0.105 0.000 0.790 39 R N 2.026 122.483 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.293 4.340 0.037 0.000 0.224 39 R C 0.241 176.232 176.300 -0.516 0.000 1.101 39 R CA 1.054 56.994 56.100 -0.266 0.000 0.995 39 R CB -0.368 29.740 30.300 -0.320 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.138 117.942 119.070 0.017 0.000 2.928 40 H HA 0.237 4.815 4.556 0.037 0.000 0.371 40 H C -0.647 174.692 175.328 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 0.586 4.949 4.340 0.037 0.000 0.252 41 Q C 0.275 176.322 176.000 0.078 0.000 0.915 41 Q CA -0.095 55.760 55.803 0.086 0.000 0.915 41 Q CB 1.700 30.472 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.266 108.573 108.800 0.064 0.000 2.324 42 G HA2 0.401 4.383 3.960 0.037 0.000 0.293 42 G HA3 0.401 4.383 3.960 0.037 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 0.653 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 5.043 4.120 0.037 0.000 0.310 43 V C 0.014 176.138 176.094 0.049 0.000 1.158 43 V CA -1.355 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 1.480 121.116 119.600 0.061 0.000 2.291 44 M HA 0.458 4.961 4.480 0.037 0.000 0.324 44 M C -0.037 176.284 176.300 0.035 0.000 1.148 44 M CA -0.654 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 2.520 122.449 119.914 0.025 0.000 2.434 45 V HA 0.256 4.398 4.120 0.037 0.000 0.281 45 V C 1.295 177.402 176.094 0.021 0.000 1.005 45 V CA 1.687 63.999 62.300 0.020 0.000 1.089 45 V CB -0.356 31.476 31.823 0.014 0.000 0.978 45 V HN 1.180 nan 8.190 nan 0.000 0.474 46 G N 4.467 113.279 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.746 3.960 0.037 0.000 0.235 46 G HA3 -0.236 3.746 3.960 0.037 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 1.000 120.616 119.600 0.027 0.000 2.494 47 M HA 0.682 5.184 4.480 0.037 0.000 0.300 47 M C 1.099 177.412 176.300 0.021 0.000 1.189 47 M CA 0.495 55.812 55.300 0.028 0.000 0.982 47 M CB 1.423 34.050 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.097 108.709 108.800 0.011 0.000 2.522 48 G HA2 0.320 4.302 3.960 0.037 0.000 0.304 48 G HA3 0.320 4.302 3.960 0.037 0.000 0.304 48 G C -0.814 174.089 174.900 0.004 0.000 1.210 48 G CA -0.609 44.493 45.100 0.004 0.000 0.960 48 G HN 0.546 nan 8.290 nan 0.000 0.497 49 Q N 0.208 120.009 119.800 0.001 0.000 2.286 49 Q HA 0.071 4.433 4.340 0.037 0.000 0.290 49 Q C -0.226 175.752 176.000 -0.037 0.000 1.049 49 Q CA 0.814 56.617 55.803 -0.001 0.000 0.923 49 Q CB 0.866 29.604 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.703 123.071 120.400 -0.054 0.000 2.345 50 K HA 0.089 4.432 4.320 0.037 0.000 0.255 50 K C 0.434 176.959 176.600 -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 -0.138 0.000 2.289 51 D HA -0.045 4.618 4.640 0.037 0.000 0.207 51 D C 0.273 176.521 176.300 -0.086 0.000 0.966 51 D CA 0.346 54.295 54.000 -0.085 0.000 0.868 51 D CB 0.639 41.394 40.800 -0.074 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.771 113.818 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.026 4.470 0.037 0.000 0.269 52 S C -2.243 172.198 174.600 -0.264 0.000 1.153 52 S CA -0.728 57.394 58.200 -0.129 0.000 0.835 52 S CB 1.077 64.215 63.200 -0.103 0.000 1.122 52 S HN 0.112 nan 8.310 nan 0.000 0.462 53 Y N 0.490 120.748 120.300 -0.071 0.000 2.524 53 Y HA 0.724 5.296 4.550 0.037 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 40.577 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 4.938 4.120 0.037 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 -0.222 0.000 0.930 54 V CB 1.319 32.915 31.823 -0.380 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.933 112.667 108.800 -0.110 0.000 2.531 55 G HA2 -0.292 3.691 3.960 0.037 0.000 0.274 55 G HA3 -0.292 3.691 3.960 0.037 0.000 0.274 55 G C 0.367 175.262 174.900 -0.008 0.000 1.159 55 G CA 0.952 46.079 45.100 0.045 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.579 120.979 120.400 -0.000 0.000 2.149 56 D HA 0.111 4.773 4.640 0.037 0.000 0.201 56 D C 2.196 178.477 176.300 -0.033 0.000 0.972 56 D CA 1.314 55.311 54.000 -0.005 0.000 0.835 56 D CB -0.029 40.775 40.800 0.008 0.000 0.966 56 D HN 0.523 nan 8.370 nan 0.000 0.476 57 E N 0.161 120.346 120.200 -0.025 0.000 2.204 57 E HA -0.139 4.233 4.350 0.037 0.000 0.195 57 E C 1.982 178.493 176.600 -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 4.172 4.320 0.037 0.000 0.216 58 A C 2.046 179.558 177.584 -0.120 0.000 1.170 58 A CA 1.049 53.019 52.037 -0.112 0.000 0.645 58 A CB -0.161 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 0.786 120.532 119.800 -0.089 0.000 2.049 59 Q HA -0.116 4.246 4.340 0.037 0.000 0.198 59 Q C 2.336 178.294 176.000 -0.070 0.000 0.971 59 Q CA 2.428 58.191 55.803 -0.067 0.000 0.833 59 Q CB -0.481 28.233 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.346 115.307 115.700 -0.078 0.000 2.399 60 S HA -0.123 4.369 4.470 0.037 0.000 0.231 60 S C 1.260 175.796 174.600 -0.105 0.000 1.022 60 S CA 1.156 59.311 58.200 -0.076 0.000 0.983 60 S CB -0.203 62.956 63.200 -0.068 0.000 0.803 60 S HN 0.319 nan 8.310 nan 0.000 0.480 61 K N 1.249 121.546 120.400 -0.172 0.000 2.570 61 K HA 0.232 4.575 4.320 0.037 0.000 0.210 61 K C 1.688 178.195 176.600 -0.154 0.000 1.048 61 K CA -0.247 55.918 56.287 -0.204 0.000 1.167 61 K CB 0.227 32.488 32.500 -0.399 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.331 120.109 120.500 -0.099 0.000 2.152 62 R HA -0.070 4.293 4.340 0.037 0.000 0.232 62 R C 1.802 178.079 176.300 -0.038 0.000 1.117 62 R CA 1.496 57.556 56.100 -0.067 0.000 0.981 62 R CB -0.615 29.661 30.300 -0.041 0.000 0.870 62 R HN 0.132 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 3.807 3.960 0.037 0.000 0.219 63 G HA3 -0.175 3.807 3.960 0.037 0.000 0.219 63 G C 1.473 176.379 174.900 0.010 0.000 1.127 63 G CA 0.929 46.024 45.100 -0.007 0.000 0.766 63 G HN 0.564 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 4.682 4.170 0.037 0.000 0.337 64 I C -0.146 175.989 176.117 0.029 0.000 1.359 64 I CA -0.387 60.943 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 0.590 121.809 121.223 -0.008 0.000 2.309 65 L HA 0.642 5.005 4.340 0.037 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 2.031 44.078 42.059 -0.020 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.161 114.384 114.554 -0.014 0.000 2.756 66 T HA 0.559 4.932 4.350 0.037 0.000 0.290 66 T C -0.229 174.463 174.700 -0.014 0.000 0.985 66 T CA -0.632 61.460 62.100 -0.013 0.000 0.955 66 T CB 0.681 69.538 68.868 -0.018 0.000 0.930 66 T HN 0.283 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 0.481 4.843 4.340 0.037 0.000 0.275 67 L C 0.437 177.300 176.870 -0.013 0.000 1.115 67 L CA -0.325 54.494 54.840 -0.035 0.000 0.820 67 L CB 0.848 42.888 42.059 -0.032 0.000 1.135 67 L HN 0.654 nan 8.230 nan 0.000 0.445 68 K N 2.972 123.332 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.723 4.320 0.037 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 2.254 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 4.745 4.550 0.037 0.000 0.344 69 Y C -1.667 174.145 175.900 -0.147 0.000 0.982 69 Y CA -1.912 56.118 58.100 -0.117 0.000 1.234 69 Y CB 0.924 39.313 38.460 -0.118 0.000 1.114 69 Y HN 0.541 nan 8.280 nan 0.000 0.515 70 P HA -0.110 nan 4.420 nan 0.000 0.221 70 P C -0.229 176.950 177.300 -0.202 0.000 1.145 70 P CA 1.435 64.430 63.100 -0.176 0.000 0.795 70 P CB 0.413 31.956 31.700 -0.261 0.000 0.775 71 I N 0.200 120.689 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.357 4.170 0.037 0.000 0.280 71 I C 0.257 176.308 176.117 -0.108 0.000 1.027 71 I CA -0.568 60.649 61.300 -0.138 0.000 1.161 71 I CB 1.243 39.166 38.000 -0.128 0.000 1.300 71 I HN -0.212 nan 8.210 nan 0.000 0.463 72 E N 6.024 126.150 120.200 -0.124 0.000 2.081 72 E HA 0.184 4.556 4.350 0.037 0.000 0.281 72 E C -0.398 176.135 176.600 -0.111 0.000 0.986 72 E CA -0.401 55.887 56.400 -0.187 0.000 0.796 72 E CB 0.531 30.145 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 4.359 4.556 0.038 0.000 0.298 73 H C 1.080 176.410 175.328 0.003 0.000 1.224 73 H CA 1.101 57.127 56.048 -0.036 0.000 1.144 73 H CB -1.419 28.318 29.762 -0.043 0.000 1.372 73 H HN 1.000 nan 8.280 nan 0.000 0.408 74 G N -1.160 107.684 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.669 3.960 0.037 0.000 0.251 74 G HA3 -0.313 3.669 3.960 0.037 0.000 0.251 74 G C 0.275 175.200 174.900 0.042 0.000 0.998 74 G CA 0.276 45.419 45.100 0.073 0.000 0.621 74 G HN 0.392 nan 8.290 nan 0.000 0.524 75 I N 1.629 122.218 120.570 0.032 0.000 2.385 75 I HA 0.440 4.633 4.170 0.037 0.000 0.294 75 I C 0.981 177.039 176.117 -0.097 0.000 0.988 75 I CA -1.600 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 0.048 nan 8.210 nan 0.000 0.480 76 I N 5.641 126.089 120.570 -0.203 0.000 2.436 76 I HA 0.024 4.216 4.170 0.037 0.000 0.289 76 I C 1.314 177.141 176.117 -0.483 0.000 1.083 76 I CA 0.408 61.414 61.300 -0.491 0.000 1.372 76 I CB 0.522 37.940 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 4.411 4.350 0.037 0.000 0.250 77 T C 0.602 175.149 174.700 -0.256 0.000 1.052 77 T CA 0.507 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 0.453 nan 8.240 nan 0.000 0.473 78 N N -0.163 118.334 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.991 4.740 0.037 0.000 0.267 78 N C -0.596 174.734 175.510 -0.301 0.000 0.998 78 N CA -0.698 52.220 53.050 -0.220 0.000 0.918 78 N CB 0.743 39.162 38.487 -0.112 0.000 1.215 78 N HN 0.123 nan 8.380 nan 0.000 0.500 79 W N 1.353 122.647 121.300 -0.010 0.000 2.584 79 W HA 0.034 4.716 4.660 0.036 0.000 0.264 79 W C 1.976 178.500 176.519 0.008 0.000 1.264 79 W CA 0.110 57.457 57.345 0.004 0.000 1.306 79 W CB 0.232 29.724 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.621 121.115 120.400 0.157 0.000 2.091 80 D HA -0.181 4.481 4.640 0.037 0.000 0.199 80 D C 1.077 177.400 176.300 0.038 0.000 0.980 80 D CA 1.533 55.594 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 -0.007 nan 8.370 nan 0.000 0.460 81 D N -0.010 120.376 120.400 -0.023 0.000 2.264 81 D HA -0.106 4.557 4.640 0.037 0.000 0.208 81 D C 1.896 178.104 176.300 -0.153 0.000 0.966 81 D CA 0.486 54.440 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 0.274 nan 8.370 nan 0.000 0.499 82 M N 0.472 119.932 119.600 -0.234 0.000 2.160 82 M HA -0.047 4.455 4.480 0.037 0.000 0.264 82 M C 1.879 177.929 176.300 -0.416 0.000 1.073 82 M CA 1.321 56.320 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 -0.231 119.971 120.200 0.004 0.000 2.160 83 E HA -0.259 4.113 4.350 0.037 0.000 0.195 83 E C 1.853 178.693 176.600 0.399 0.000 0.991 83 E CA 1.356 58.014 56.400 0.430 0.000 0.810 83 E CB -0.014 29.922 29.700 0.392 0.000 0.742 83 E HN 0.505 nan 8.360 nan 0.000 0.466 84 K N 0.198 120.697 120.400 0.165 0.000 2.002 84 K HA -0.121 4.222 4.320 0.037 0.000 0.209 84 K C 2.210 178.904 176.600 0.157 0.000 1.048 84 K CA 1.614 57.986 56.287 0.141 0.000 0.930 84 K CB -0.127 32.388 32.500 0.024 0.000 0.714 84 K HN 0.236 nan 8.250 nan 0.000 0.438 85 I N -0.309 120.258 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.906 4.170 0.037 0.000 0.248 85 I C 2.082 178.250 176.117 0.085 0.000 1.115 85 I CA 0.949 62.254 61.300 0.009 0.000 1.392 85 I CB -0.320 37.564 38.000 -0.193 0.000 1.065 85 I HN 0.345 nan 8.210 nan 0.000 0.418 86 W N 0.845 122.155 121.300 0.017 0.000 2.355 86 W HA -0.204 4.478 4.660 0.036 0.000 0.309 86 W C 2.679 178.952 176.519 -0.411 0.000 1.206 86 W CA 1.623 58.760 57.345 -0.346 0.000 1.284 86 W CB -1.379 27.868 29.460 -0.356 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.402 117.871 119.070 0.338 0.000 2.319 87 H HA -0.265 4.313 4.556 0.037 0.000 0.297 87 H C 2.304 177.855 175.328 0.371 0.000 1.097 87 H CA 2.697 59.060 56.048 0.526 0.000 1.285 87 H CB -0.444 29.673 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 4.459 4.556 0.037 0.000 0.299 88 H C 2.049 177.421 175.328 0.074 0.000 1.097 88 H CA 2.343 58.519 56.048 0.214 0.000 1.311 88 H CB -0.292 29.547 29.762 0.128 0.000 1.377 88 H HN 0.415 nan 8.280 nan 0.000 0.504 89 T N 0.082 114.652 114.554 0.028 0.000 2.737 89 T HA -0.123 4.249 4.350 0.037 0.000 0.265 89 T C 1.657 176.248 174.700 -0.183 0.000 1.038 89 T CA 1.482 63.545 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 0.473 120.310 119.950 -0.188 0.000 2.060 90 F HA 0.086 4.635 4.527 0.037 0.000 0.295 90 F C 2.246 177.840 175.800 -0.344 0.000 1.120 90 F CA 0.399 58.162 58.000 -0.395 0.000 1.205 90 F CB -1.270 37.298 39.000 -0.720 0.000 0.986 90 F HN 0.135 nan 8.300 nan 0.000 0.470 91 Y N -0.104 120.223 120.300 0.045 0.000 2.337 91 Y HA -0.049 4.523 4.550 0.037 0.000 0.293 91 Y C 1.830 177.696 175.900 -0.056 0.000 1.123 91 Y CA 1.263 59.354 58.100 -0.015 0.000 1.201 91 Y CB -0.868 37.560 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 4.712 4.740 0.037 0.000 0.195 92 N C 1.515 176.892 175.510 -0.222 0.000 1.040 92 N CA 0.405 53.364 53.050 -0.151 0.000 0.890 92 N CB 0.081 38.370 38.487 -0.330 0.000 1.233 92 N HN 0.012 nan 8.380 nan 0.000 0.435 93 E N 1.258 121.243 120.200 -0.358 0.000 2.015 93 E HA -0.012 4.360 4.350 0.037 0.000 0.191 93 E C 1.800 178.340 176.600 -0.099 0.000 0.991 93 E CA 0.930 57.173 56.400 -0.262 0.000 0.802 93 E CB -0.082 29.433 29.700 -0.309 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.279 120.906 121.223 -0.064 0.000 2.529 94 L HA 0.190 4.552 4.340 0.037 0.000 0.223 94 L C 0.558 177.472 176.870 0.074 0.000 1.113 94 L CA 0.000 54.849 54.840 0.014 0.000 0.861 94 L CB -0.013 41.987 42.059 -0.099 0.000 1.012 94 L HN 0.060 nan 8.230 nan 0.000 0.461 95 R N -0.080 120.437 120.500 0.030 0.000 3.758 95 R HA -0.152 4.210 4.340 0.037 0.000 0.299 95 R C -0.028 176.313 176.300 0.068 0.000 1.182 95 R CA 0.680 56.817 56.100 0.061 0.000 0.809 95 R CB -2.301 28.034 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.983 116.937 119.914 0.011 0.000 2.973 96 V HA 0.842 4.985 4.120 0.037 0.000 0.314 96 V C 0.655 176.694 176.094 -0.091 0.000 1.066 96 V CA -0.507 61.774 62.300 -0.032 0.000 1.021 96 V CB 1.885 33.578 31.823 -0.216 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.287 126.103 122.820 -0.007 0.000 2.289 97 A HA 0.690 5.032 4.320 0.037 0.000 0.298 97 A C -1.083 176.412 177.584 -0.149 0.000 1.208 97 A CA -1.576 50.437 52.037 -0.040 0.000 0.845 97 A CB 0.602 19.649 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 0.692 177.838 177.300 -0.256 0.000 1.150 98 P CA 1.041 63.785 63.100 -0.593 0.000 0.800 98 P CB 0.202 31.165 31.700 -1.227 0.000 0.787 99 E N 1.066 121.196 120.200 -0.118 0.000 2.515 99 E HA -0.142 4.230 4.350 0.037 0.000 0.201 99 E C 1.071 177.636 176.600 -0.058 0.000 1.071 99 E CA 0.715 57.084 56.400 -0.051 0.000 0.880 99 E CB -0.570 29.133 29.700 0.005 0.000 0.828 99 E HN 0.508 nan 8.360 nan 0.000 0.540 100 E N 0.720 120.876 120.200 -0.075 0.000 2.812 100 E HA 0.063 4.435 4.350 0.037 0.000 0.211 100 E C -0.535 175.852 176.600 -0.354 0.000 0.986 100 E CA -0.389 55.905 56.400 -0.175 0.000 1.119 100 E CB -0.123 29.467 29.700 -0.183 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.498 120.465 119.070 -0.172 0.000 2.609 101 H HA 0.407 4.985 4.556 0.037 0.000 0.344 101 H C -2.580 172.599 175.328 -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 -0.102 62.703 63.100 -0.491 0.000 0.776 102 P CB 0.743 31.778 31.700 -1.107 0.000 0.881 103 T N 3.556 118.050 114.554 -0.099 0.000 2.833 103 T HA 0.413 4.786 4.350 0.037 0.000 0.297 103 T C -0.384 174.493 174.700 0.296 0.000 1.015 103 T CA -0.436 61.699 62.100 0.058 0.000 0.963 103 T CB 0.217 69.039 68.868 -0.077 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.464 126.882 121.223 0.325 0.000 2.264 104 L HA 0.627 4.990 4.340 0.037 0.000 0.289 104 L C -1.038 175.890 176.870 0.098 0.000 1.044 104 L CA -0.538 54.459 54.840 0.261 0.000 0.807 104 L CB 0.316 42.430 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.545 124.817 121.223 0.082 0.000 2.331 105 L HA 0.688 5.050 4.340 0.037 0.000 0.268 105 L C 0.122 177.016 176.870 0.041 0.000 1.015 105 L CA -0.713 54.151 54.840 0.040 0.000 0.807 105 L CB 2.180 44.241 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 0.647 5.019 4.350 0.037 0.000 0.290 106 T C -0.724 174.012 174.700 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 71.085 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.080 121.300 120.200 0.033 0.000 2.393 107 E HA 0.733 5.105 4.350 0.037 0.000 0.265 107 E C -0.609 175.996 176.600 0.008 0.000 0.941 107 E CA -1.642 54.785 56.400 0.045 0.000 0.801 107 E CB 1.676 31.409 29.700 0.055 0.000 1.313 107 E HN 0.849 nan 8.360 nan 0.000 0.435 108 A N 1.001 123.827 122.820 0.009 0.000 2.287 108 A HA 0.382 4.724 4.320 0.037 0.000 0.273 108 A C -1.756 175.767 177.584 -0.102 0.000 1.091 108 A CA -1.357 50.655 52.037 -0.043 0.000 0.817 108 A CB -0.147 18.865 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 0.222 177.450 177.300 -0.119 0.000 1.165 109 P CA 1.619 64.556 63.100 -0.273 0.000 0.922 109 P CB 0.031 31.354 31.700 -0.628 0.000 0.794 110 L N -2.405 118.792 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.636 4.340 0.037 0.000 0.259 110 L C 0.256 177.152 176.870 0.042 0.000 1.316 110 L CA -0.697 54.147 54.840 0.007 0.000 0.992 110 L CB -0.407 41.668 42.059 0.027 0.000 1.390 110 L HN -0.141 nan 8.230 nan 0.000 0.550 111 N N 2.290 121.015 118.700 0.043 0.000 2.440 111 N HA 0.085 4.848 4.740 0.037 0.000 0.265 111 N C -2.309 173.257 175.510 0.093 0.000 1.239 111 N CA -1.022 52.073 53.050 0.076 0.000 0.909 111 N CB 0.594 39.129 38.487 0.080 0.000 1.066 111 N HN 0.001 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 0.069 0.000 1.183 112 P CA 0.099 63.249 63.100 0.085 0.000 0.761 112 P CB 0.468 32.222 31.700 0.090 0.000 0.785 113 K N 2.948 123.364 120.400 0.026 0.000 2.144 113 K HA -0.277 4.065 4.320 0.037 0.000 0.209 113 K C 1.803 178.247 176.600 -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 1.559 124.307 122.820 -0.120 0.000 1.969 114 A HA -0.162 4.180 4.320 0.037 0.000 0.218 114 A C 1.721 179.282 177.584 -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 -0.454 118.293 118.700 0.079 0.000 2.171 115 N HA -0.091 4.671 4.740 0.037 0.000 0.184 115 N C 1.804 177.432 175.510 0.197 0.000 1.021 115 N CA 1.328 54.518 53.050 0.233 0.000 0.854 115 N CB -0.399 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 1.217 121.807 120.500 0.151 0.000 2.081 116 R HA -0.054 4.308 4.340 0.037 0.000 0.235 116 R C 1.453 177.818 176.300 0.108 0.000 1.131 116 R CA 1.305 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 -0.040 120.188 120.200 0.047 0.000 2.110 117 E HA -0.218 4.154 4.350 0.037 0.000 0.193 117 E C 1.877 178.468 176.600 -0.015 0.000 0.988 117 E CA 1.055 57.475 56.400 0.034 0.000 0.804 117 E CB 0.040 29.728 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 -0.123 0.000 2.031 118 K HA -0.096 4.246 4.320 0.037 0.000 0.205 118 K C 2.172 178.675 176.600 -0.161 0.000 1.049 118 K CA 1.371 57.471 56.287 -0.312 0.000 0.939 118 K CB -0.197 31.779 32.500 -0.874 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 4.464 4.480 0.037 0.000 0.263 119 M C 1.019 177.334 176.300 0.026 0.000 1.071 119 M CA 1.663 57.124 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 0.666 115.211 114.554 -0.015 0.000 2.894 120 T HA -0.097 4.275 4.350 0.037 0.000 0.258 120 T C 1.933 176.548 174.700 -0.142 0.000 1.043 120 T CA 1.296 63.328 62.100 -0.113 0.000 1.141 120 T CB -0.215 68.650 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.975 120.757 119.800 -0.029 0.000 2.077 121 Q HA -0.119 4.243 4.340 0.037 0.000 0.206 121 Q C 2.200 178.225 176.000 0.040 0.000 0.989 121 Q CA 1.644 57.476 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 0.046 120.651 120.570 0.058 0.000 2.500 122 I HA -0.237 3.956 4.170 0.037 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 -0.051 119.553 119.600 0.006 0.000 2.064 123 M HA -0.154 4.348 4.480 0.037 0.000 0.260 123 M C 2.367 178.604 176.300 -0.103 0.000 1.073 123 M CA 2.094 57.348 55.300 -0.077 0.000 1.124 123 M CB -1.017 31.322 32.600 -0.435 0.000 1.326 123 M HN 0.115 nan 8.290 nan 0.000 0.410 124 F N 0.599 120.484 119.950 -0.109 0.000 2.163 124 F HA -0.093 4.456 4.527 0.037 0.000 0.297 124 F C 2.415 178.207 175.800 -0.013 0.000 1.094 124 F CA 1.132 59.054 58.000 -0.129 0.000 1.290 124 F CB -0.708 38.035 39.000 -0.428 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.038 119.273 120.200 0.186 0.000 2.250 125 E HA -0.067 4.306 4.350 0.037 0.000 0.192 125 E C 1.938 178.582 176.600 0.072 0.000 0.986 125 E CA 1.451 57.948 56.400 0.163 0.000 0.849 125 E CB -0.067 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 -2.460 112.088 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.461 4.350 0.037 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 68.602 68.868 -0.285 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.846 121.856 119.950 0.099 0.000 2.717 127 F HA 0.399 4.948 4.527 0.037 0.000 0.295 127 F C 1.084 176.868 175.800 -0.027 0.000 1.117 127 F CA -0.642 57.385 58.000 0.046 0.000 1.361 127 F CB -0.450 38.548 39.000 -0.003 0.000 1.112 127 F HN 0.201 nan 8.300 nan 0.000 0.594 128 N N 0.844 119.644 118.700 0.166 0.000 2.738 128 N HA -0.180 4.583 4.740 0.037 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 -1.440 37.113 38.487 0.109 0.000 0.937 128 N HN 0.108 nan 8.380 nan 0.000 0.545 129 V N -2.048 117.885 119.914 0.031 0.000 2.881 129 V HA 0.422 4.564 4.120 0.037 0.000 0.303 129 V C -0.486 175.647 176.094 0.065 0.000 1.070 129 V CA -0.607 61.649 62.300 -0.073 0.000 1.074 129 V CB 0.858 32.538 31.823 -0.238 0.000 1.012 129 V HN 0.131 nan 8.190 nan 0.000 0.482 130 P HA 0.036 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 2.125 65.247 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 -1.402 121.468 122.820 0.083 0.000 2.612 131 A HA 0.738 5.081 4.320 0.037 0.000 0.293 131 A C -0.736 176.886 177.584 0.063 0.000 1.075 131 A CA -0.591 51.566 52.037 0.200 0.000 0.680 131 A CB 1.151 20.152 19.000 0.002 0.000 1.279 131 A HN 0.106 nan 8.150 nan 0.000 0.411 132 M N -0.460 119.315 119.600 0.292 0.000 3.079 132 M HA 0.931 5.433 4.480 0.037 0.000 0.277 132 M C -1.070 175.588 176.300 0.597 0.000 1.317 132 M CA -0.707 54.782 55.300 0.314 0.000 0.793 132 M CB 1.391 33.873 32.600 -0.196 0.000 1.690 132 M HN 1.187 nan 8.290 nan 0.000 0.451 133 Y N -0.826 119.630 120.300 0.261 0.000 2.457 133 Y HA 0.648 5.220 4.550 0.036 0.000 0.322 133 Y C -2.362 173.582 175.900 0.075 0.000 1.218 133 Y CA -1.094 57.096 58.100 0.150 0.000 1.116 133 Y CB 1.680 40.183 38.460 0.073 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.707 125.379 119.914 -0.403 0.000 2.350 134 V HA 0.819 4.961 4.120 0.037 0.000 0.285 134 V C 0.032 175.915 176.094 -0.353 0.000 1.014 134 V CA -0.207 61.953 62.300 -0.232 0.000 0.831 134 V CB 0.926 32.666 31.823 -0.138 0.000 1.000 134 V HN 0.901 nan 8.190 nan 0.000 0.433 135 A N 5.773 128.527 122.820 -0.110 0.000 2.293 135 A HA 0.831 5.174 4.320 0.037 0.000 0.302 135 A C -0.328 177.229 177.584 -0.045 0.000 1.119 135 A CA -0.549 51.461 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 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.223 121.766 120.570 -0.046 0.000 2.472 136 I HA 0.061 4.253 4.170 0.037 0.000 0.290 136 I C 1.432 177.525 176.117 -0.040 0.000 1.016 136 I CA 0.010 61.279 61.300 -0.051 0.000 1.348 136 I CB 1.322 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 4.204 123.979 119.800 -0.042 0.000 1.993 137 Q HA -0.220 4.143 4.340 0.037 0.000 0.202 137 Q C 2.231 178.219 176.000 -0.020 0.000 0.984 137 Q CA 2.002 57.793 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 0.442 123.233 122.820 -0.048 0.000 1.997 138 A HA -0.196 4.146 4.320 0.037 0.000 0.221 138 A C 2.331 179.906 177.584 -0.015 0.000 1.172 138 A CA 1.662 53.678 52.037 -0.034 0.000 0.645 138 A CB -0.835 18.126 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.215 119.684 119.914 -0.025 0.000 2.427 139 V HA -0.225 3.917 4.120 0.037 0.000 0.248 139 V C 2.474 178.590 176.094 0.037 0.000 1.051 139 V CA 1.872 64.167 62.300 -0.007 0.000 1.048 139 V CB -0.654 31.151 31.823 -0.031 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.682 120.561 121.223 0.034 0.000 2.156 140 L HA -0.081 4.281 4.340 0.037 0.000 0.208 140 L C 2.595 179.518 176.870 0.088 0.000 1.095 140 L CA 1.101 55.986 54.840 0.075 0.000 0.770 140 L CB -0.562 41.512 42.059 0.026 0.000 0.914 140 L HN 0.252 nan 8.230 nan 0.000 0.439 141 S N 0.201 115.933 115.700 0.054 0.000 2.368 141 S HA -0.162 4.330 4.470 0.037 0.000 0.225 141 S C 1.890 176.513 174.600 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 0.544 121.796 121.223 0.049 0.000 2.012 142 L HA -0.108 4.254 4.340 0.037 0.000 0.210 142 L C 2.073 178.977 176.870 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 41.337 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.024 120.304 120.300 -0.034 0.000 2.242 143 Y HA -0.146 4.426 4.550 0.036 0.000 0.291 143 Y C 2.286 178.164 175.900 -0.037 0.000 1.137 143 Y CA 1.281 59.357 58.100 -0.040 0.000 1.181 143 Y CB -0.584 37.844 38.460 -0.052 0.000 0.989 143 Y HN 0.217 nan 8.280 nan 0.000 0.527 144 A N -0.744 121.962 122.820 -0.191 0.000 2.125 144 A HA -0.108 4.234 4.320 0.037 0.000 0.219 144 A C 2.119 179.606 177.584 -0.163 0.000 1.156 144 A CA 1.462 53.372 52.037 -0.213 0.000 0.671 144 A CB -1.026 17.939 19.000 -0.057 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.822 113.810 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.915 4.470 0.037 0.000 0.236 145 S C 1.332 175.875 174.600 -0.096 0.000 0.956 145 S CA 0.889 59.041 58.200 -0.079 0.000 0.971 145 S CB -0.542 62.636 63.200 -0.036 0.000 0.782 145 S HN 1.789 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 3.630 3.960 0.037 0.000 0.229 146 G HA3 -0.352 3.630 3.960 0.037 0.000 0.229 146 G C 0.348 175.193 174.900 -0.091 0.000 1.156 146 G CA 0.173 45.176 45.100 -0.161 0.000 0.680 146 G HN 0.930 nan 8.290 nan 0.000 0.512 147 R N 0.439 120.917 120.500 -0.036 0.000 2.574 147 R HA 0.667 5.029 4.340 0.037 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 0.347 30.643 30.300 -0.007 0.000 1.179 147 R HN 0.500 nan 8.270 nan 0.000 0.600 148 T N -3.824 110.741 114.554 0.017 0.000 2.975 148 T HA 0.166 4.538 4.350 0.037 0.000 0.261 148 T C 0.021 174.681 174.700 -0.066 0.000 0.984 148 T CA -0.192 61.908 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 1.117 115.620 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.122 4.350 0.037 0.000 0.292 149 T C -0.141 174.540 174.700 -0.032 0.000 1.012 149 T CA -0.334 61.706 62.100 -0.100 0.000 0.982 149 T CB 1.834 70.580 68.868 -0.203 0.000 1.018 149 T HN 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.197 109.991 108.800 -0.009 0.000 2.315 150 G HA2 0.486 4.469 3.960 0.037 0.000 0.294 150 G HA3 0.486 4.469 3.960 0.037 0.000 0.294 150 G C -2.199 172.695 174.900 -0.010 0.000 1.300 150 G CA -0.766 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 0.439 120.998 120.570 -0.017 0.000 2.466 151 I HA 0.653 4.845 4.170 0.037 0.000 0.289 151 I C -0.827 175.282 176.117 -0.013 0.000 1.026 151 I CA -1.063 60.218 61.300 -0.031 0.000 1.078 151 I CB 1.788 39.752 38.000 -0.061 0.000 1.249 151 I HN 0.343 nan 8.210 nan 0.000 0.429 152 V N 7.882 127.788 119.914 -0.013 0.000 2.407 152 V HA 0.271 4.413 4.120 0.037 0.000 0.278 152 V C -0.111 175.990 176.094 0.011 0.000 1.037 152 V CA -0.581 61.719 62.300 0.001 0.000 0.900 152 V CB 1.489 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 4.911 126.148 121.223 0.023 0.000 2.255 153 L HA 0.585 4.947 4.340 0.037 0.000 0.289 153 L C -0.508 176.382 176.870 0.033 0.000 1.046 153 L CA 0.266 55.125 54.840 0.032 0.000 0.816 153 L CB 0.915 42.998 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.896 123.326 120.400 0.050 0.000 2.308 154 D HA 0.504 5.166 4.640 0.037 0.000 0.242 154 D C -1.420 174.915 176.300 0.058 0.000 1.059 154 D CA 0.021 54.052 54.000 0.053 0.000 0.830 154 D CB 1.862 42.699 40.800 0.062 0.000 1.161 154 D HN 0.424 nan 8.370 nan 0.000 0.494 155 S N 1.944 117.661 115.700 0.029 0.000 2.750 155 S HA 0.682 5.174 4.470 0.037 0.000 0.276 155 S C 0.002 174.602 174.600 -0.001 0.000 1.165 155 S CA -0.383 57.823 58.200 0.011 0.000 1.047 155 S CB 0.735 63.931 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.688 111.495 108.800 0.011 0.000 3.387 156 G HA2 0.264 4.246 3.960 0.037 0.000 0.194 156 G HA3 0.264 4.246 3.960 0.037 0.000 0.194 156 G C 0.249 175.149 174.900 0.001 0.000 1.417 156 G CA 0.122 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 -1.396 119.008 120.400 0.006 0.000 2.338 157 D HA 0.161 4.823 4.640 0.037 0.000 0.224 157 D C 2.203 178.498 176.300 -0.008 0.000 0.967 157 D CA 1.337 55.336 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 -0.505 108.298 108.800 0.004 0.000 2.743 158 G HA2 0.271 4.253 3.960 0.037 0.000 0.206 158 G HA3 0.271 4.253 3.960 0.037 0.000 0.206 158 G C 0.085 175.105 174.900 0.201 0.000 1.115 158 G CA 0.387 45.509 45.100 0.038 0.000 0.782 158 G HN 0.211 nan 8.290 nan 0.000 0.524 159 V N -1.443 118.534 119.914 0.105 0.000 2.914 159 V HA 0.788 4.930 4.120 0.037 0.000 0.314 159 V C -0.599 175.464 176.094 -0.051 0.000 1.084 159 V CA -0.818 61.480 62.300 -0.003 0.000 0.963 159 V CB 1.467 33.261 31.823 -0.048 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.493 115.948 114.554 -0.165 0.000 2.885 160 T HA 0.756 5.128 4.350 0.037 0.000 0.285 160 T C -1.040 173.514 174.700 -0.243 0.000 1.019 160 T CA -0.243 61.782 62.100 -0.125 0.000 1.010 160 T CB 1.184 69.988 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.667 119.716 119.070 -0.035 0.000 3.008 161 H HA 0.513 5.090 4.556 0.036 0.000 0.354 161 H C -0.985 174.320 175.328 -0.038 0.000 1.252 161 H CA -0.890 55.135 56.048 -0.039 0.000 1.117 161 H CB 1.496 31.238 29.762 -0.033 0.000 1.857 161 H HN 0.481 nan 8.280 nan 0.000 0.547 162 N N 0.595 119.368 118.700 0.120 0.000 2.448 162 N HA 0.443 5.206 4.740 0.037 0.000 0.279 162 N C -1.688 173.821 175.510 -0.001 0.000 1.025 162 N CA -0.500 52.570 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 3.152 123.046 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.601 4.120 0.037 0.000 0.281 163 V C -2.363 173.681 176.094 -0.085 0.000 1.015 163 V CA -1.778 60.472 62.300 -0.083 0.000 0.827 163 V CB 1.474 33.230 31.823 -0.112 0.000 1.018 163 V HN 0.527 nan 8.190 nan 0.000 0.432 164 P HA 0.425 nan 4.420 nan 0.000 0.276 164 P C -0.663 176.586 177.300 -0.085 0.000 1.243 164 P CA 0.074 63.123 63.100 -0.086 0.000 0.768 164 P CB 0.678 32.317 31.700 -0.103 0.000 0.856 165 I N 3.895 124.444 120.570 -0.036 0.000 2.465 165 I HA 0.368 4.561 4.170 0.037 0.000 0.291 165 I C -0.811 175.343 176.117 0.063 0.000 1.014 165 I CA -0.870 60.418 61.300 -0.020 0.000 1.093 165 I CB 1.626 39.606 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 4.863 4.550 0.041 0.000 0.331 166 Y C 0.361 176.314 175.900 0.089 0.000 0.962 166 Y CA -0.599 57.536 58.100 0.058 0.000 1.167 166 Y CB 0.900 39.410 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.265 124.209 120.200 -0.428 0.000 2.450 167 E HA -0.286 4.086 4.350 0.037 0.000 0.244 167 E C 1.126 177.714 176.600 -0.021 0.000 1.226 167 E CA 1.577 57.844 56.400 -0.222 0.000 0.720 167 E CB -1.387 28.179 29.700 -0.224 0.000 1.254 167 E HN 1.230 nan 8.360 nan 0.000 0.399 168 G N -0.632 108.170 108.800 0.004 0.000 2.232 168 G HA2 -0.371 3.612 3.960 0.037 0.000 0.226 168 G HA3 -0.371 3.612 3.960 0.037 0.000 0.226 168 G C -0.125 174.832 174.900 0.095 0.000 0.996 168 G CA 0.097 45.216 45.100 0.032 0.000 0.626 168 G HN 0.361 nan 8.290 nan 0.000 0.509 169 Y N 2.771 123.087 120.300 0.026 0.000 2.425 169 Y HA 0.678 5.248 4.550 0.034 0.000 0.347 169 Y C 0.557 176.478 175.900 0.035 0.000 0.976 169 Y CA -0.736 57.384 58.100 0.035 0.000 1.190 169 Y CB 0.458 38.955 38.460 0.062 0.000 1.136 169 Y HN 0.680 nan 8.280 nan 0.000 0.517 170 A N 7.033 129.615 122.820 -0.397 0.000 2.511 170 A HA 0.282 4.624 4.320 0.037 0.000 0.242 170 A C -0.533 176.599 177.584 -0.753 0.000 1.069 170 A CA -0.348 51.438 52.037 -0.419 0.000 0.763 170 A CB -0.193 18.639 19.000 -0.279 0.000 1.001 170 A HN 0.907 nan 8.150 nan 0.000 0.498 171 L N 5.907 126.822 121.223 -0.514 0.000 2.328 171 L HA 0.220 4.583 4.340 0.037 0.000 0.280 171 L C -1.019 175.507 176.870 -0.574 0.000 1.111 171 L CA -1.538 52.976 54.840 -0.542 0.000 0.909 171 L CB 0.916 42.771 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 0.989 178.149 177.300 -0.233 0.000 1.158 172 P CA 1.808 64.776 63.100 -0.219 0.000 0.895 172 P CB -0.220 31.474 31.700 -0.009 0.000 0.792 173 H N -1.718 117.339 119.070 -0.022 0.000 2.553 173 H HA 0.464 5.039 4.556 0.032 0.000 0.269 173 H C 1.197 176.511 175.328 -0.024 0.000 1.011 173 H CA 0.829 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 0.977 123.546 122.820 -0.417 0.000 2.456 174 A HA 0.274 4.617 4.320 0.037 0.000 0.237 174 A C 0.871 178.370 177.584 -0.142 0.000 1.217 174 A CA -0.484 51.428 52.037 -0.209 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 2.339 122.820 120.570 -0.148 0.000 2.683 175 I HA 0.064 4.256 4.170 0.037 0.000 0.286 175 I C -0.094 176.016 176.117 -0.012 0.000 1.175 175 I CA 0.773 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 0.475 4.977 4.480 0.037 0.000 0.308 176 M C -0.588 175.721 176.300 0.015 0.000 1.127 176 M CA -0.586 54.718 55.300 0.007 0.000 0.913 176 M CB 2.248 34.834 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.372 122.826 120.500 -0.076 0.000 2.534 177 R HA 0.730 5.092 4.340 0.037 0.000 0.301 177 R C -2.107 174.050 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.671 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 4.256 125.314 121.223 -0.276 0.000 2.372 178 L HA 0.386 4.748 4.340 0.037 0.000 0.273 178 L C -1.192 175.532 176.870 -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 43.708 42.059 -0.156 0.000 1.225 178 L HN 0.640 nan 8.230 nan 0.000 0.414 179 D N 5.841 126.076 120.400 -0.274 0.000 2.767 179 D HA 0.292 4.954 4.640 0.037 0.000 0.231 179 D C -0.686 175.511 176.300 -0.171 0.000 1.105 179 D CA 0.482 54.278 54.000 -0.339 0.000 1.024 179 D CB -0.401 40.059 40.800 -0.566 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.682 119.471 121.223 -0.117 0.000 2.528 180 L HA 0.865 5.227 4.340 0.037 0.000 0.267 180 L C -0.940 175.896 176.870 -0.056 0.000 0.961 180 L CA -0.953 53.843 54.840 -0.073 0.000 0.866 180 L CB 1.570 43.570 42.059 -0.098 0.000 1.248 180 L HN -0.059 nan 8.230 nan 0.000 0.404 181 A N 2.576 125.386 122.820 -0.018 0.000 3.005 181 A HA 0.829 5.171 4.320 0.037 0.000 0.282 181 A C 0.981 178.580 177.584 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 19.039 19.000 0.006 0.000 1.387 181 A HN 1.092 nan 8.150 nan 0.000 0.592 182 G N -0.513 108.307 108.800 0.034 0.000 2.462 182 G HA2 -0.175 3.808 3.960 0.037 0.000 0.220 182 G HA3 -0.175 3.808 3.960 0.037 0.000 0.220 182 G C 1.439 176.363 174.900 0.039 0.000 1.121 182 G CA 1.366 46.501 45.100 0.057 0.000 0.758 182 G HN 0.713 nan 8.290 nan 0.000 0.559 183 R N 0.417 120.921 120.500 0.007 0.000 2.062 183 R HA -0.062 4.300 4.340 0.037 0.000 0.231 183 R C 2.201 178.498 176.300 -0.004 0.000 1.136 183 R CA 1.837 57.926 56.100 -0.018 0.000 0.948 183 R CB -0.336 29.924 30.300 -0.067 0.000 0.845 183 R HN 0.285 nan 8.270 nan 0.000 0.430 184 D N 0.450 120.852 120.400 0.003 0.000 2.123 184 D HA -0.187 4.475 4.640 0.037 0.000 0.196 184 D C 1.734 178.066 176.300 0.052 0.000 0.992 184 D CA 1.072 55.082 54.000 0.016 0.000 0.833 184 D CB -0.092 40.707 40.800 -0.001 0.000 0.954 184 D HN 0.128 nan 8.370 nan 0.000 0.455 185 L N 0.320 121.579 121.223 0.060 0.000 2.201 185 L HA -0.085 4.277 4.340 0.037 0.000 0.212 185 L C 2.265 179.203 176.870 0.113 0.000 1.105 185 L CA 1.540 56.444 54.840 0.106 0.000 0.775 185 L CB -0.769 41.365 42.059 0.124 0.000 0.913 185 L HN 0.054 nan 8.230 nan 0.000 0.440 186 T N -1.414 113.177 114.554 0.062 0.000 2.942 186 T HA -0.097 4.275 4.350 0.037 0.000 0.265 186 T C 1.293 175.985 174.700 -0.014 0.000 1.062 186 T CA 1.180 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 -0.024 120.388 120.400 0.020 0.000 2.277 187 D HA 0.019 4.682 4.640 0.037 0.000 0.208 187 D C 1.437 177.767 176.300 0.049 0.000 0.962 187 D CA 0.430 54.438 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 1.000 121.283 120.300 -0.028 0.000 2.286 188 Y HA -0.032 4.541 4.550 0.038 0.000 0.293 188 Y C 1.909 177.792 175.900 -0.029 0.000 1.124 188 Y CA 0.661 58.752 58.100 -0.015 0.000 1.178 188 Y CB -0.323 38.140 38.460 0.005 0.000 1.010 188 Y HN -0.062 nan 8.280 nan 0.000 0.536 189 L N 0.254 121.388 121.223 -0.148 0.000 2.046 189 L HA -0.184 4.178 4.340 0.037 0.000 0.208 189 L C 2.323 179.035 176.870 -0.263 0.000 1.077 189 L CA 2.225 56.916 54.840 -0.248 0.000 0.747 189 L CB -1.076 40.897 42.059 -0.142 0.000 0.896 189 L HN 0.396 nan 8.230 nan 0.000 0.432 190 M N 0.331 119.798 119.600 -0.221 0.000 2.151 190 M HA -0.300 4.202 4.480 0.037 0.000 0.256 190 M C 2.203 178.446 176.300 -0.096 0.000 1.072 190 M CA 2.779 57.947 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 0.537 120.871 120.400 -0.110 0.000 2.001 191 K HA -0.093 4.249 4.320 0.037 0.000 0.208 191 K C 1.672 178.187 176.600 -0.141 0.000 1.048 191 K CA 2.279 58.516 56.287 -0.082 0.000 0.932 191 K CB -1.612 30.844 32.500 -0.074 0.000 0.715 191 K HN 0.654 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 4.139 4.170 0.037 0.000 0.266 192 I C 1.655 177.711 176.117 -0.103 0.000 1.257 192 I CA 0.817 61.956 61.300 -0.269 0.000 1.465 192 I CB -0.226 37.514 38.000 -0.433 0.000 1.091 192 I HN 0.095 nan 8.210 nan 0.000 0.467 193 L N 1.453 122.672 121.223 -0.008 0.000 2.357 193 L HA 0.025 4.387 4.340 0.037 0.000 0.211 193 L C 2.640 179.766 176.870 0.426 0.000 1.075 193 L CA 2.030 57.002 54.840 0.221 0.000 0.830 193 L CB -0.520 41.624 42.059 0.141 0.000 0.996 193 L HN 0.454 nan 8.230 nan 0.000 0.467 194 T N -3.647 111.105 114.554 0.330 0.000 2.904 194 T HA -0.186 4.186 4.350 0.037 0.000 0.267 194 T C 1.706 176.438 174.700 0.054 0.000 1.059 194 T CA 1.273 63.513 62.100 0.233 0.000 1.137 194 T CB -0.380 68.594 68.868 0.177 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.627 120.836 120.200 0.015 0.000 2.204 195 E HA -0.107 4.266 4.350 0.037 0.000 0.194 195 E C 2.316 178.866 176.600 -0.083 0.000 0.989 195 E CA 0.250 56.622 56.400 -0.047 0.000 0.824 195 E CB -0.047 29.614 29.700 -0.066 0.000 0.756 195 E HN 0.207 nan 8.360 nan 0.000 0.477 196 R N 0.230 120.684 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.321 4.340 0.037 0.000 0.199 196 R C 0.212 176.280 176.300 -0.386 0.000 1.018 196 R CA 0.959 56.961 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 0.442 109.039 108.800 -0.340 0.000 2.683 197 G HA2 -0.228 3.754 3.960 0.037 0.000 0.234 197 G HA3 -0.228 3.754 3.960 0.037 0.000 0.234 197 G C -0.962 173.613 174.900 -0.542 0.000 1.135 197 G CA -0.353 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 5.409 4.550 0.037 0.000 0.331 198 Y C 0.303 175.995 175.900 -0.347 0.000 1.197 198 Y CA -1.306 56.639 58.100 -0.258 0.000 1.079 198 Y CB 1.958 40.207 38.460 -0.353 0.000 1.298 198 Y HN 0.337 nan 8.280 nan 0.000 0.477 199 S N 0.786 116.246 115.700 -0.400 0.000 2.720 199 S HA 0.588 5.080 4.470 0.037 0.000 0.278 199 S C -1.996 172.208 174.600 -0.660 0.000 1.172 199 S CA -0.513 57.446 58.200 -0.402 0.000 1.019 199 S CB -0.034 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 4.417 124.379 119.950 0.019 0.000 2.307 200 F HA 0.303 4.853 4.527 0.038 0.000 0.369 200 F C 1.168 176.968 175.800 0.000 0.000 1.076 200 F CA -0.659 57.338 58.000 -0.005 0.000 1.149 200 F CB 0.657 39.645 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.523 118.429 119.914 0.063 0.000 2.484 201 V HA 0.091 4.233 4.120 0.037 0.000 0.236 201 V C 1.143 177.265 176.094 0.047 0.000 1.062 201 V CA 0.685 63.007 62.300 0.037 0.000 1.081 201 V CB -0.908 30.911 31.823 -0.007 0.000 0.751 201 V HN 0.536 nan 8.190 nan 0.000 0.484 202 T N -2.260 112.319 114.554 0.041 0.000 2.788 202 T HA 0.158 4.530 4.350 0.037 0.000 0.287 202 T C 1.112 175.842 174.700 0.050 0.000 1.007 202 T CA 0.638 62.760 62.100 0.037 0.000 1.005 202 T CB 1.019 69.903 68.868 0.026 0.000 1.012 202 T HN 0.298 nan 8.240 nan 0.000 0.530 203 T N -0.150 114.426 114.554 0.036 0.000 2.962 203 T HA 0.044 4.416 4.350 0.037 0.000 0.270 203 T C 1.939 176.661 174.700 0.038 0.000 1.088 203 T CA 1.031 63.152 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 0.457 123.302 122.820 0.040 0.000 2.206 204 A HA 0.089 4.431 4.320 0.037 0.000 0.211 204 A C 2.115 179.743 177.584 0.073 0.000 1.158 204 A CA 0.644 52.709 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 4.319 4.350 0.037 0.000 0.193 205 E C 2.033 178.729 176.600 0.160 0.000 0.950 205 E CA 0.889 57.401 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 4.130 4.340 0.037 0.000 0.242 206 R C 2.070 178.345 176.300 -0.042 0.000 1.131 206 R CA 2.435 58.549 56.100 0.023 0.000 0.937 206 R CB -0.649 29.670 30.300 0.032 0.000 0.863 206 R HN 0.203 nan 8.270 nan 0.000 0.435 207 E N -0.470 119.724 120.200 -0.011 0.000 2.085 207 E HA -0.177 4.195 4.350 0.037 0.000 0.194 207 E C 1.976 178.550 176.600 -0.043 0.000 0.994 207 E CA 1.566 57.955 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 0.096 120.642 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.059 4.170 0.037 0.000 0.268 208 I C 2.000 177.987 176.117 -0.216 0.000 1.267 208 I CA 0.192 61.450 61.300 -0.071 0.000 1.472 208 I CB 0.198 38.209 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.074 120.816 119.914 -0.285 0.000 2.490 209 V HA -0.269 3.874 4.120 0.037 0.000 0.250 209 V C 2.566 178.505 176.094 -0.259 0.000 1.061 209 V CA 2.026 64.078 62.300 -0.413 0.000 1.064 209 V CB -0.579 30.904 31.823 -0.567 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.364 120.038 120.500 -0.164 0.000 2.092 210 R HA -0.169 4.193 4.340 0.037 0.000 0.231 210 R C 2.146 178.403 176.300 -0.073 0.000 1.119 210 R CA 1.840 57.887 56.100 -0.088 0.000 0.970 210 R CB -0.465 29.805 30.300 -0.050 0.000 0.864 210 R HN 0.651 nan 8.270 nan 0.000 0.440 211 D N 0.141 120.484 120.400 -0.094 0.000 2.277 211 D HA -0.075 4.587 4.640 0.037 0.000 0.208 211 D C 1.846 178.070 176.300 -0.127 0.000 0.962 211 D CA 0.523 54.491 54.000 -0.053 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 0.739 121.122 120.570 -0.312 0.000 2.162 212 I HA -0.214 3.978 4.170 0.037 0.000 0.238 212 I C 2.694 178.742 176.117 -0.115 0.000 1.076 212 I CA 0.744 61.822 61.300 -0.370 0.000 1.353 212 I CB -0.238 37.471 38.000 -0.486 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 -0.286 4.057 4.320 0.037 0.000 0.214 213 K C 1.940 178.629 176.600 0.149 0.000 1.051 213 K CA 2.181 58.503 56.287 0.059 0.000 0.931 213 K CB -0.121 32.418 32.500 0.066 0.000 0.715 213 K HN 0.351 nan 8.250 nan 0.000 0.446 214 E N 0.158 120.409 120.200 0.085 0.000 2.031 214 E HA -0.183 4.189 4.350 0.037 0.000 0.193 214 E C 2.203 178.872 176.600 0.115 0.000 0.994 214 E CA 1.519 57.967 56.400 0.080 0.000 0.800 214 E CB 0.020 29.736 29.700 0.027 0.000 0.752 214 E HN 0.318 nan 8.360 nan 0.000 0.447 215 K N 0.356 120.823 120.400 0.112 0.000 2.025 215 K HA -0.049 4.293 4.320 0.037 0.000 0.207 215 K C 2.143 178.859 176.600 0.194 0.000 1.049 215 K CA 0.969 57.346 56.287 0.150 0.000 0.933 215 K CB 0.028 32.637 32.500 0.181 0.000 0.714 215 K HN 0.124 nan 8.250 nan 0.000 0.438 216 L N 0.249 121.571 121.223 0.164 0.000 2.513 216 L HA 0.103 4.465 4.340 0.037 0.000 0.222 216 L C 0.846 177.834 176.870 0.197 0.000 1.096 216 L CA -0.422 54.501 54.840 0.140 0.000 0.857 216 L CB 0.271 42.364 42.059 0.057 0.000 1.026 216 L HN 0.103 nan 8.230 nan 0.000 0.469 217 C N 0.613 120.080 119.300 0.279 0.000 2.644 217 C HA 0.268 4.750 4.460 0.037 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 0.371 0.000 2.035 217 C CB -0.397 27.503 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.626 121.054 120.300 0.214 0.000 2.536 218 Y HA 0.584 5.157 4.550 0.038 0.000 0.347 218 Y C -0.063 175.990 175.900 0.254 0.000 1.000 218 Y CA -1.124 57.113 58.100 0.229 0.000 1.051 218 Y CB 1.483 40.077 38.460 0.224 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.723 122.773 119.914 0.227 0.000 2.349 219 V HA 0.669 4.811 4.120 0.037 0.000 0.284 219 V C -0.086 175.831 176.094 -0.295 0.000 1.014 219 V CA -1.060 61.326 62.300 0.144 0.000 0.826 219 V CB 0.864 32.812 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.048 128.383 122.820 -0.809 0.000 2.354 220 A HA 0.805 5.147 4.320 0.037 0.000 0.269 220 A C -0.139 176.743 177.584 -1.170 0.000 1.109 220 A CA -0.428 51.072 52.037 -0.896 0.000 0.800 220 A CB 0.447 18.957 19.000 -0.815 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.100 120.758 121.223 -0.608 0.000 2.292 221 L HA 0.649 5.011 4.340 0.037 0.000 0.284 221 L C -0.030 176.620 176.870 -0.366 0.000 1.065 221 L CA -0.577 53.992 54.840 -0.451 0.000 0.806 221 L CB 0.599 42.488 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.787 122.012 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.404 4.640 0.037 0.000 0.239 222 D C 0.137 176.349 176.300 -0.148 0.000 1.136 222 D CA 0.558 54.456 54.000 -0.170 0.000 0.898 222 D CB -0.644 40.077 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.702 120.547 119.950 -0.174 0.000 2.502 223 F HA 0.035 4.583 4.527 0.036 0.000 0.298 223 F C 2.244 178.000 175.800 -0.073 0.000 1.111 223 F CA 1.361 59.256 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 0.503 nan 8.300 nan 0.000 0.558 224 E N 0.369 120.639 120.200 0.117 0.000 2.001 224 E HA -0.205 4.167 4.350 0.037 0.000 0.195 224 E C 0.817 177.451 176.600 0.057 0.000 1.002 224 E CA 1.256 57.705 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 0.815 119.522 118.700 0.011 0.000 2.597 225 N HA -0.011 4.751 4.740 0.037 0.000 0.269 225 N C 0.077 175.573 175.510 -0.025 0.000 1.204 225 N CA 0.177 53.229 53.050 0.002 0.000 0.947 225 N CB 0.910 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 -0.136 120.044 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.582 4.350 0.037 0.000 0.208 226 E C 1.686 178.366 176.600 0.133 0.000 0.820 226 E CA 0.283 56.606 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 0.514 120.268 119.600 0.256 0.000 2.099 227 M HA 0.053 4.555 4.480 0.037 0.000 0.262 227 M C 2.251 178.660 176.300 0.181 0.000 1.067 227 M CA 1.674 57.175 55.300 0.336 0.000 1.124 227 M CB -1.250 31.507 32.600 0.262 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.486 123.374 122.820 0.114 0.000 1.917 228 A HA -0.188 4.154 4.320 0.037 0.000 0.219 228 A C 2.291 179.917 177.584 0.070 0.000 1.182 228 A CA 2.629 54.710 52.037 0.072 0.000 0.633 228 A CB -1.328 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 0.421 115.019 114.554 0.073 0.000 2.746 229 T HA -0.030 4.343 4.350 0.037 0.000 0.267 229 T C 2.154 176.911 174.700 0.096 0.000 1.039 229 T CA 1.599 63.741 62.100 0.069 0.000 1.142 229 T CB -0.609 68.292 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 0.069 4.411 4.320 0.037 0.000 0.219 230 A C 2.712 180.347 177.584 0.085 0.000 1.182 230 A CA 2.017 54.144 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 4.288 4.320 0.037 0.000 0.216 231 A C 2.386 179.991 177.584 0.035 0.000 1.186 231 A CA 1.971 54.035 52.037 0.046 0.000 0.620 231 A CB -0.905 18.120 19.000 0.043 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.129 115.593 115.700 0.037 0.000 2.442 232 S HA -0.004 4.488 4.470 0.037 0.000 0.236 232 S C 0.729 175.346 174.600 0.028 0.000 1.007 232 S CA 0.831 59.048 58.200 0.029 0.000 0.965 232 S CB -0.467 62.750 63.200 0.028 0.000 0.773 232 S HN 0.615 nan 8.310 nan 0.000 0.504 233 S N 1.931 117.653 115.700 0.037 0.000 3.310 233 S HA -0.120 4.372 4.470 0.037 0.000 0.431 233 S C 0.414 175.033 174.600 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 0.807 nan 8.310 nan 0.000 0.666 234 S N 1.688 117.411 115.700 0.039 0.000 2.671 234 S HA 0.644 5.137 4.470 0.037 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 1.118 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 4.681 4.470 0.037 0.000 0.229 235 S C 0.977 175.596 174.600 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 -2.121 119.126 121.223 0.040 0.000 2.354 236 L HA 0.393 4.755 4.340 0.037 0.000 0.212 236 L C 0.742 177.629 176.870 0.027 0.000 1.091 236 L CA -0.062 54.806 54.840 0.047 0.000 0.828 236 L CB -0.441 41.673 42.059 0.092 0.000 0.973 236 L HN 0.112 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 4.400 4.350 0.037 0.000 0.264 237 E C -0.653 175.952 176.600 0.008 0.000 1.055 237 E CA 0.649 57.060 56.400 0.018 0.000 0.957 237 E CB 0.634 30.349 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 4.541 4.320 0.037 0.000 0.253 238 K C -1.320 175.311 176.600 0.051 0.000 1.002 238 K CA -0.152 56.146 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 0.223 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 0.365 4.857 4.470 0.037 0.000 0.281 239 S C -1.340 173.322 174.600 0.103 0.000 1.198 239 S CA -0.414 57.834 58.200 0.080 0.000 1.063 239 S CB 0.168 63.402 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.070 123.363 120.300 -0.012 0.000 2.360 240 Y HA 0.418 4.990 4.550 0.037 0.000 0.337 240 Y C -0.015 175.876 175.900 -0.016 0.000 1.039 240 Y CA -0.902 57.190 58.100 -0.012 0.000 1.109 240 Y CB 0.916 39.365 38.460 -0.018 0.000 1.201 240 Y HN 0.627 nan 8.280 nan 0.000 0.458 241 E N 5.570 125.597 120.200 -0.288 0.000 2.167 241 E HA 0.289 4.661 4.350 0.037 0.000 0.284 241 E C -0.931 175.578 176.600 -0.153 0.000 1.016 241 E CA -0.536 55.768 56.400 -0.159 0.000 0.817 241 E CB 0.718 30.323 29.700 -0.158 0.000 1.080 241 E HN 0.781 nan 8.360 nan 0.000 0.397 242 L N 5.988 127.250 121.223 0.064 0.000 2.416 242 L HA 0.102 4.464 4.340 0.037 0.000 0.212 242 L C -1.439 175.477 176.870 0.076 0.000 1.200 242 L CA -0.608 54.325 54.840 0.155 0.000 0.841 242 L CB -0.127 42.002 42.059 0.118 0.000 1.299 242 L HN 0.637 nan 8.230 nan 0.000 0.538 243 P HA -0.121 nan 4.420 nan 0.000 0.217 243 P C -0.537 176.774 177.300 0.018 0.000 1.148 243 P CA 1.267 64.395 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 -2.226 118.185 120.400 0.018 0.000 2.560 244 D HA 0.103 4.765 4.640 0.037 0.000 0.277 244 D C 1.642 177.941 176.300 -0.002 0.000 1.194 244 D CA -0.205 53.798 54.000 0.006 0.000 1.092 244 D CB -0.141 40.663 40.800 0.008 0.000 1.169 244 D HN -0.034 nan 8.370 nan 0.000 0.607 245 G N -0.886 107.912 108.800 -0.004 0.000 2.414 245 G HA2 -0.230 3.752 3.960 0.037 0.000 0.215 245 G HA3 -0.230 3.752 3.960 0.037 0.000 0.215 245 G C 1.038 175.938 174.900 -0.001 0.000 1.188 245 G CA 0.188 45.284 45.100 -0.007 0.000 0.783 245 G HN 0.500 nan 8.290 nan 0.000 0.537 246 Q N 1.299 121.102 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.262 4.340 0.037 0.000 0.323 246 Q C 0.570 176.578 176.000 0.014 0.000 1.097 246 Q CA 0.226 56.034 55.803 0.008 0.000 1.177 246 Q CB -1.058 27.681 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.312 121.237 119.914 0.018 0.000 2.409 247 V HA 0.187 4.330 4.120 0.037 0.000 0.270 247 V C 0.617 176.733 176.094 0.036 0.000 1.019 247 V CA -0.294 62.023 62.300 0.027 0.000 1.066 247 V CB 0.094 31.930 31.823 0.021 0.000 1.021 247 V HN 0.420 nan 8.190 nan 0.000 0.476 248 I N 4.660 125.242 120.570 0.019 0.000 2.440 248 I HA 0.505 4.698 4.170 0.037 0.000 0.294 248 I C 0.531 176.670 176.117 0.037 0.000 0.995 248 I CA 0.288 61.544 61.300 -0.074 0.000 1.306 248 I CB 1.799 39.642 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 5.036 4.350 0.037 0.000 0.279 249 T C -0.795 174.000 174.700 0.160 0.000 0.998 249 T CA -0.419 61.763 62.100 0.137 0.000 0.994 249 T CB 0.552 69.498 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.318 124.938 120.570 0.083 0.000 2.497 250 I HA 0.434 4.627 4.170 0.037 0.000 0.284 250 I C 0.842 176.965 176.117 0.010 0.000 1.060 250 I CA -0.274 61.054 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 3.905 112.703 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.962 3.960 0.037 0.000 0.217 251 G HA3 -0.020 3.962 3.960 0.037 0.000 0.217 251 G C 0.906 175.775 174.900 -0.052 0.000 1.251 251 G CA 0.348 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 4.742 4.740 0.037 0.000 0.187 252 N C 1.961 177.107 175.510 -0.606 0.000 1.043 252 N CA 1.091 53.964 53.050 -0.296 0.000 0.851 252 N CB -0.236 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 2.206 122.183 120.200 -0.371 0.000 2.253 253 E HA -0.336 4.036 4.350 0.037 0.000 0.202 253 E C 1.622 178.082 176.600 -0.233 0.000 1.014 253 E CA 1.028 57.246 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 0.654 121.039 120.500 -0.192 0.000 2.196 254 R HA -0.226 4.136 4.340 0.037 0.000 0.259 254 R C 2.124 178.481 176.300 0.095 0.000 1.154 254 R CA 2.535 58.600 56.100 -0.058 0.000 0.976 254 R CB -0.363 29.897 30.300 -0.066 0.000 0.888 254 R HN 0.468 nan 8.270 nan 0.000 0.453 255 F N -2.217 117.837 119.950 0.173 0.000 2.724 255 F HA 0.369 4.919 4.527 0.037 0.000 0.306 255 F C 1.477 177.369 175.800 0.153 0.000 1.100 255 F CA -0.581 57.612 58.000 0.322 0.000 1.255 255 F CB -0.203 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 0.042 120.499 120.500 -0.073 0.000 2.189 256 R HA -0.088 4.274 4.340 0.037 0.000 0.223 256 R C 2.165 178.648 176.300 0.305 0.000 1.092 256 R CA 1.210 57.373 56.100 0.106 0.000 0.989 256 R CB -1.069 29.213 30.300 -0.030 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.428 120.842 119.300 0.189 0.000 2.508 257 C HA 0.045 4.527 4.460 0.037 0.000 0.280 257 C C -0.607 174.374 174.990 -0.015 0.000 1.262 257 C CA 0.489 59.641 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 -0.054 nan 4.420 nan 0.000 0.225 258 P C 1.264 178.514 177.300 -0.082 0.000 1.156 258 P CA 1.147 64.094 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 -0.717 119.322 120.200 -0.269 0.000 2.331 259 E HA -0.142 4.230 4.350 0.037 0.000 0.199 259 E C 1.091 177.264 176.600 -0.713 0.000 1.008 259 E CA 1.115 57.131 56.400 -0.641 0.000 0.843 259 E CB -0.252 28.715 29.700 -1.222 0.000 0.761 259 E HN 0.206 nan 8.360 nan 0.000 0.507 260 T N 0.837 115.026 114.554 -0.610 0.000 2.788 260 T HA -0.126 4.246 4.350 0.037 0.000 0.268 260 T C 1.776 176.199 174.700 -0.461 0.000 1.044 260 T CA 0.753 62.468 62.100 -0.642 0.000 1.139 260 T CB -0.119 68.457 68.868 -0.487 0.000 0.867 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.285 120.686 121.223 -0.420 0.000 2.187 261 L HA -0.068 4.294 4.340 0.037 0.000 0.213 261 L C 1.958 178.464 176.870 -0.608 0.000 1.100 261 L CA 1.279 55.823 54.840 -0.494 0.000 0.765 261 L CB -0.489 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 -1.054 118.843 119.950 -0.088 0.000 2.582 262 F HA 0.069 4.617 4.527 0.035 0.000 0.290 262 F C 0.834 176.602 175.800 -0.053 0.000 1.115 262 F CA -0.042 57.973 58.000 0.025 0.000 1.445 262 F CB 0.069 39.074 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.079 119.786 119.800 -0.154 0.000 2.454 263 Q HA 0.277 4.639 4.340 0.037 0.000 0.255 263 Q C -2.151 173.674 176.000 -0.293 0.000 1.034 263 Q CA -1.593 54.070 55.803 -0.232 0.000 0.736 263 Q CB 1.608 30.092 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 63.812 63.100 -0.131 0.000 0.777 264 P CB 0.416 32.058 31.700 -0.098 0.000 0.814 265 S N -1.523 114.181 115.700 0.006 0.000 2.440 265 S HA -0.166 4.327 4.470 0.037 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 2.354 122.220 119.950 -0.140 0.000 2.333 266 F HA 0.190 4.740 4.527 0.039 0.000 0.300 266 F C 1.642 177.300 175.800 -0.236 0.000 1.083 266 F CA -0.237 57.642 58.000 -0.201 0.000 1.395 266 F CB -0.490 38.269 39.000 -0.401 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.210 116.342 120.570 -0.029 0.000 3.658 267 I HA 0.545 4.737 4.170 0.037 0.000 0.328 267 I C 1.160 177.270 176.117 -0.012 0.000 1.567 267 I CA 0.094 61.364 61.300 -0.050 0.000 1.078 267 I CB 0.223 38.142 38.000 -0.135 0.000 1.267 267 I HN 0.027 nan 8.210 nan 0.000 0.495 268 G N 1.831 110.635 108.800 0.006 0.000 2.203 268 G HA2 -0.269 3.713 3.960 0.037 0.000 0.263 268 G HA3 -0.269 3.713 3.960 0.037 0.000 0.263 268 G C 0.102 174.996 174.900 -0.010 0.000 1.012 268 G CA 0.404 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 -0.103 119.484 119.600 -0.022 0.000 2.209 269 M HA 0.302 4.805 4.480 0.037 0.000 0.355 269 M C 0.874 177.159 176.300 -0.025 0.000 1.171 269 M CA -0.508 54.772 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 4.406 4.350 0.037 0.000 0.194 270 E C 0.661 177.247 176.600 -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 0.553 116.230 115.700 -0.038 0.000 2.580 271 S HA 0.366 4.858 4.470 0.037 0.000 0.266 271 S C 0.616 175.188 174.600 -0.047 0.000 1.354 271 S CA -0.289 57.883 58.200 -0.048 0.000 1.008 271 S CB 1.337 64.496 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.386 124.176 122.820 -0.051 0.000 2.310 272 A HA 0.665 5.007 4.320 0.037 0.000 0.260 272 A C 0.743 178.276 177.584 -0.085 0.000 1.112 272 A CA -0.167 51.834 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 -1.363 107.370 108.800 -0.111 0.000 2.471 273 G HA2 0.468 4.451 3.960 0.037 0.000 0.332 273 G HA3 0.468 4.451 3.960 0.037 0.000 0.332 273 G C 0.659 175.465 174.900 -0.156 0.000 1.176 273 G CA -0.490 44.551 45.100 -0.099 0.000 0.949 273 G HN 0.505 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 3.808 4.170 0.037 0.000 0.242 274 I C 2.811 178.960 176.117 0.052 0.000 0.998 274 I CA 2.546 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 -0.565 118.626 119.070 0.202 0.000 2.395 275 H HA -0.015 4.562 4.556 0.036 0.000 0.299 275 H C 1.889 177.316 175.328 0.164 0.000 1.070 275 H CA 1.503 57.677 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 0.398 120.183 120.200 -0.691 0.000 2.107 276 E HA -0.071 4.301 4.350 0.037 0.000 0.191 276 E C 1.950 178.527 176.600 -0.038 0.000 0.982 276 E CA 1.291 57.519 56.400 -0.287 0.000 0.809 276 E CB 0.167 29.674 29.700 -0.321 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.230 114.733 114.554 -0.085 0.000 2.857 277 T HA -0.094 4.278 4.350 0.037 0.000 0.266 277 T C 1.922 176.631 174.700 0.016 0.000 1.048 277 T CA 1.373 63.457 62.100 -0.026 0.000 1.139 277 T CB -0.230 68.603 68.868 -0.059 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.967 115.547 114.554 0.044 0.000 2.665 278 T HA -0.164 4.208 4.350 0.037 0.000 0.268 278 T C 1.566 176.293 174.700 0.045 0.000 1.035 278 T CA 1.544 63.677 62.100 0.054 0.000 1.151 278 T CB -0.480 68.455 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 0.000 0.000 2.163 279 Y HA -0.107 4.471 4.550 0.046 0.000 0.288 279 Y C 2.143 178.037 175.900 -0.010 0.000 1.136 279 Y CA 1.522 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 -0.944 117.816 118.700 0.100 0.000 2.223 280 N HA -0.189 4.574 4.740 0.037 0.000 0.185 280 N C 1.998 177.451 175.510 -0.095 0.000 1.016 280 N CA 1.012 54.063 53.050 0.002 0.000 0.863 280 N CB -0.259 38.265 38.487 0.063 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.639 116.286 115.700 -0.088 0.000 2.359 281 S HA -0.042 4.450 4.470 0.037 0.000 0.224 281 S C 1.825 176.332 174.600 -0.154 0.000 1.035 281 S CA 0.896 59.035 58.200 -0.101 0.000 1.018 281 S CB -0.138 63.010 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 4.070 4.170 0.037 0.000 0.242 282 I C 1.835 177.766 176.117 -0.311 0.000 1.091 282 I CA 1.048 62.147 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 0.178 119.549 119.600 -0.382 0.000 2.691 283 M HA -0.028 4.475 4.480 0.037 0.000 0.227 283 M C 1.492 177.722 176.300 -0.117 0.000 1.120 283 M CA 1.090 56.239 55.300 -0.251 0.000 1.034 283 M CB -0.378 32.042 32.600 -0.300 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.665 118.678 120.400 -0.095 0.000 2.353 284 K HA 0.187 4.529 4.320 0.037 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 0.478 32.972 32.500 -0.009 0.000 0.857 284 K HN 0.285 nan 8.250 nan 0.000 0.535 285 C N 1.200 120.486 119.300 -0.023 0.000 2.325 285 C HA 0.190 4.672 4.460 0.037 0.000 0.370 285 C C 0.406 175.392 174.990 -0.007 0.000 1.217 285 C CA -0.980 58.041 59.018 0.005 0.000 2.254 285 C CB 1.045 28.760 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.122 120.518 120.400 -0.008 0.000 2.423 286 D HA 0.063 4.726 4.640 0.037 0.000 0.238 286 D C 0.859 177.140 176.300 -0.031 0.000 1.142 286 D CA -0.054 53.925 54.000 -0.033 0.000 0.884 286 D CB 0.489 41.248 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.175 122.732 120.570 -0.020 0.000 2.208 287 I HA -0.208 3.984 4.170 0.037 0.000 0.245 287 I C 1.849 177.974 176.117 0.013 0.000 1.097 287 I CA 1.248 62.548 61.300 -0.000 0.000 1.363 287 I CB -0.544 37.458 38.000 0.003 0.000 1.051 287 I HN 0.426 nan 8.210 nan 0.000 0.413 288 D N 0.881 121.279 120.400 -0.003 0.000 2.219 288 D HA -0.054 4.609 4.640 0.037 0.000 0.205 288 D C 2.201 178.516 176.300 0.026 0.000 0.970 288 D CA 1.566 55.572 54.000 0.009 0.000 0.851 288 D CB -0.009 40.785 40.800 -0.011 0.000 0.943 288 D HN 0.580 nan 8.370 nan 0.000 0.488 289 I N -1.915 118.656 120.570 0.002 0.000 3.603 289 I HA 0.084 4.277 4.170 0.037 0.000 0.297 289 I C 1.865 178.022 176.117 0.065 0.000 1.269 289 I CA 0.029 61.362 61.300 0.055 0.000 1.361 289 I CB 0.068 38.075 38.000 0.012 0.000 1.063 289 I HN -0.277 nan 8.210 nan 0.000 0.448 290 R N 2.534 123.059 120.500 0.041 0.000 2.152 290 R HA -0.096 4.266 4.340 0.037 0.000 0.232 290 R C 2.083 178.484 176.300 0.168 0.000 1.117 290 R CA 1.345 57.468 56.100 0.037 0.000 0.981 290 R CB -0.446 29.895 30.300 0.069 0.000 0.870 290 R HN 0.550 nan 8.270 nan 0.000 0.451 291 K N 0.840 121.345 120.400 0.175 0.000 2.211 291 K HA -0.122 4.221 4.320 0.037 0.000 0.203 291 K C 0.911 177.617 176.600 0.176 0.000 1.050 291 K CA 1.367 57.778 56.287 0.206 0.000 0.945 291 K CB -0.068 32.508 32.500 0.127 0.000 0.732 291 K HN 0.044 nan 8.250 nan 0.000 0.451 292 D N 1.373 121.851 120.400 0.130 0.000 2.084 292 D HA -0.074 4.589 4.640 0.037 0.000 0.196 292 D C 2.088 178.434 176.300 0.078 0.000 0.985 292 D CA 0.810 54.873 54.000 0.104 0.000 0.826 292 D CB -0.126 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 0.039 0.000 2.043 293 L HA -0.206 4.156 4.340 0.037 0.000 0.212 293 L C 2.324 179.173 176.870 -0.034 0.000 1.075 293 L CA 1.396 56.213 54.840 -0.038 0.000 0.752 293 L CB -1.216 40.765 42.059 -0.131 0.000 0.891 293 L HN 0.145 nan 8.230 nan 0.000 0.432 294 Y N -0.746 119.576 120.300 0.037 0.000 2.293 294 Y HA -0.077 4.474 4.550 0.001 0.000 0.291 294 Y C 2.274 178.197 175.900 0.038 0.000 1.137 294 Y CA 0.954 59.078 58.100 0.041 0.000 1.202 294 Y CB -0.527 37.960 38.460 0.044 0.000 0.990 294 Y HN 0.148 nan 8.280 nan 0.000 0.537 295 A N -0.746 122.187 122.820 0.189 0.000 2.337 295 A HA 0.134 4.477 4.320 0.037 0.000 0.227 295 A C 0.390 178.021 177.584 0.077 0.000 1.259 295 A CA 0.136 52.243 52.037 0.117 0.000 0.870 295 A CB -0.378 18.675 19.000 0.089 0.000 0.927 295 A HN 0.356 nan 8.150 nan 0.000 0.497 296 N N 0.532 119.273 118.700 0.069 0.000 2.673 296 N HA 0.068 4.831 4.740 0.037 0.000 0.265 296 N C -1.474 174.054 175.510 0.031 0.000 1.709 296 N CA -0.149 52.925 53.050 0.040 0.000 0.792 296 N CB 0.390 38.892 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.583 119.310 118.700 0.044 0.000 2.469 297 N HA 0.215 4.978 4.740 0.037 0.000 0.239 297 N C -0.746 174.784 175.510 0.034 0.000 1.053 297 N CA -0.121 52.954 53.050 0.040 0.000 0.937 297 N CB 0.949 39.476 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.947 123.874 119.914 0.022 0.000 2.481 298 V HA 0.355 4.497 4.120 0.037 0.000 0.286 298 V C 0.179 176.285 176.094 0.019 0.000 1.042 298 V CA -0.488 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 4.641 124.252 119.600 0.018 0.000 2.336 299 M HA 0.577 5.079 4.480 0.037 0.000 0.342 299 M C -0.200 176.103 176.300 0.005 0.000 1.128 299 M CA 0.286 55.596 55.300 0.017 0.000 1.016 299 M CB 1.837 34.450 32.600 0.021 0.000 1.665 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 2.139 117.842 115.700 0.005 0.000 2.579 300 S HA 1.016 5.508 4.470 0.037 0.000 0.272 300 S C -0.520 174.074 174.600 -0.010 0.000 1.141 300 S CA -0.267 57.932 58.200 -0.003 0.000 0.843 300 S CB 1.878 65.086 63.200 0.013 0.000 1.122 300 S HN 1.408 nan 8.310 nan 0.000 0.468 301 G N -0.186 108.597 108.800 -0.029 0.000 2.640 301 G HA2 0.406 4.389 3.960 0.037 0.000 0.686 301 G HA3 0.406 4.389 3.960 0.037 0.000 0.686 301 G C 0.625 175.470 174.900 -0.092 0.000 1.229 301 G CA -0.087 44.990 45.100 -0.038 0.000 0.796 301 G HN 1.664 nan 8.290 nan 0.000 0.654 302 G N -0.301 108.438 108.800 -0.102 0.000 2.469 302 G HA2 -0.064 3.918 3.960 0.037 0.000 0.219 302 G HA3 -0.064 3.918 3.960 0.037 0.000 0.219 302 G C 1.741 176.508 174.900 -0.222 0.000 1.150 302 G CA 2.360 47.368 45.100 -0.153 0.000 0.763 302 G HN 1.324 nan 8.290 nan 0.000 0.561 303 T N 0.534 114.982 114.554 -0.176 0.000 3.118 303 T HA -0.004 4.368 4.350 0.037 0.000 0.260 303 T C 2.378 176.924 174.700 -0.258 0.000 1.139 303 T CA 1.553 63.509 62.100 -0.241 0.000 1.085 303 T CB -0.220 68.623 68.868 -0.040 0.000 0.934 303 T HN 0.561 nan 8.240 nan 0.000 0.518 304 T N -0.814 113.644 114.554 -0.161 0.000 3.188 304 T HA 0.217 4.589 4.350 0.037 0.000 0.250 304 T C 1.615 176.248 174.700 -0.112 0.000 1.077 304 T CA -0.135 61.922 62.100 -0.073 0.000 0.967 304 T CB -0.248 68.605 68.868 -0.025 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.264 119.707 119.600 -0.262 0.000 2.514 305 M HA 0.218 4.720 4.480 0.037 0.000 0.258 305 M C -0.326 175.872 176.300 -0.170 0.000 1.119 305 M CA 0.094 55.265 55.300 -0.215 0.000 1.111 305 M CB -0.720 31.736 32.600 -0.241 0.000 1.390 305 M HN 0.279 nan 8.290 nan 0.000 0.475 306 Y N 2.155 122.459 120.300 0.006 0.000 2.846 306 Y HA -0.007 4.565 4.550 0.036 0.000 0.352 306 Y C -1.786 174.088 175.900 -0.044 0.000 1.298 306 Y CA -1.710 56.403 58.100 0.022 0.000 1.634 306 Y CB -1.360 37.150 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 0.813 178.021 177.300 -0.153 0.000 1.179 307 P CA 1.587 64.582 63.100 -0.176 0.000 0.763 307 P CB 0.542 31.987 31.700 -0.426 0.000 0.806 308 G N 2.306 111.036 108.800 -0.117 0.000 2.143 308 G HA2 -0.322 3.660 3.960 0.037 0.000 0.248 308 G HA3 -0.322 3.660 3.960 0.037 0.000 0.248 308 G C 0.715 175.591 174.900 -0.039 0.000 0.991 308 G CA 0.255 45.292 45.100 -0.105 0.000 0.689 308 G HN 0.586 nan 8.290 nan 0.000 0.522 309 I N -0.093 120.505 120.570 0.047 0.000 2.406 309 I HA 0.272 4.464 4.170 0.037 0.000 0.249 309 I C 2.710 178.902 176.117 0.125 0.000 1.122 309 I CA 2.049 63.443 61.300 0.157 0.000 1.431 309 I CB -0.107 38.007 38.000 0.189 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.310 123.162 122.820 0.055 0.000 1.872 310 A HA -0.186 4.156 4.320 0.037 0.000 0.214 310 A C 1.987 179.576 177.584 0.008 0.000 1.187 310 A CA 1.857 53.918 52.037 0.039 0.000 0.614 310 A CB -0.742 18.267 19.000 0.015 0.000 0.826 310 A HN 0.444 nan 8.150 nan 0.000 0.442 311 D N -0.524 119.857 120.400 -0.033 0.000 2.104 311 D HA -0.146 4.517 4.640 0.037 0.000 0.194 311 D C 2.107 178.345 176.300 -0.103 0.000 0.994 311 D CA 0.878 54.838 54.000 -0.067 0.000 0.830 311 D CB -0.327 40.417 40.800 -0.092 0.000 0.959 311 D HN 0.180 nan 8.370 nan 0.000 0.452 312 R N 0.217 120.630 120.500 -0.144 0.000 2.073 312 R HA -0.047 4.315 4.340 0.037 0.000 0.234 312 R C 2.149 178.335 176.300 -0.190 0.000 1.134 312 R CA 0.697 56.637 56.100 -0.265 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 4.365 4.480 0.037 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 0.088 0.000 1.114 313 M CB -0.681 32.026 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 4.193 4.340 0.037 0.000 0.204 314 Q C 1.920 177.914 176.000 -0.009 0.000 0.986 314 Q CA 1.398 57.209 55.803 0.012 0.000 0.843 314 Q CB -0.090 28.642 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.433 120.800 120.400 -0.056 0.000 2.296 315 K HA -0.027 4.315 4.320 0.037 0.000 0.200 315 K C 1.804 178.351 176.600 -0.089 0.000 1.048 315 K CA 0.366 56.606 56.287 -0.078 0.000 0.966 315 K CB 0.178 32.610 32.500 -0.113 0.000 0.754 315 K HN 0.198 nan 8.250 nan 0.000 0.466 316 E N 0.720 120.861 120.200 -0.099 0.000 2.072 316 E HA -0.094 4.278 4.350 0.037 0.000 0.190 316 E C 1.996 178.614 176.600 0.029 0.000 0.982 316 E CA 0.966 57.302 56.400 -0.108 0.000 0.803 316 E CB 0.055 29.649 29.700 -0.176 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.169 119.458 120.570 0.096 0.000 3.030 317 I HA -0.038 4.154 4.170 0.037 0.000 0.270 317 I C 2.191 178.363 176.117 0.092 0.000 1.211 317 I CA 0.939 62.338 61.300 0.164 0.000 1.479 317 I CB -0.525 37.645 38.000 0.283 0.000 1.105 317 I HN -0.146 nan 8.210 nan 0.000 0.447 318 T N 0.926 115.498 114.554 0.030 0.000 2.684 318 T HA -0.110 4.262 4.350 0.037 0.000 0.267 318 T C 1.930 176.610 174.700 -0.034 0.000 1.036 318 T CA 1.377 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 0.034 122.833 122.820 -0.035 0.000 2.255 319 A HA 0.481 4.823 4.320 0.037 0.000 0.206 319 A C 1.990 179.538 177.584 -0.060 0.000 1.193 319 A CA 0.309 52.317 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 -2.183 119.004 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.712 4.340 0.037 0.000 0.246 320 L C 1.170 178.016 176.870 -0.040 0.000 1.100 320 L CA 0.222 54.964 54.840 -0.162 0.000 0.919 320 L CB 0.254 42.090 42.059 -0.371 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.884 123.735 122.820 0.052 0.000 2.340 321 A HA 0.514 4.856 4.320 0.037 0.000 0.268 321 A C -2.324 175.226 177.584 -0.057 0.000 1.100 321 A CA -1.078 50.967 52.037 0.014 0.000 0.803 321 A CB -0.328 18.462 19.000 -0.350 0.000 1.043 321 A HN -0.029 nan 8.150 nan 0.000 0.488 322 P HA 0.117 nan 4.420 nan 0.000 0.263 322 P C 0.630 177.885 177.300 -0.075 0.000 1.195 322 P CA 0.173 63.252 63.100 -0.036 0.000 0.762 322 P CB 0.714 32.409 31.700 -0.007 0.000 0.799 323 S N 1.422 117.092 115.700 -0.051 0.000 2.462 323 S HA -0.146 4.347 4.470 0.037 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 -0.987 113.540 114.554 -0.045 0.000 3.098 324 T HA 0.152 4.524 4.350 0.037 0.000 0.266 324 T C 0.412 175.084 174.700 -0.046 0.000 1.145 324 T CA 0.370 62.450 62.100 -0.033 0.000 1.092 324 T CB -0.259 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 1.632 121.177 119.600 -0.091 0.000 2.367 325 M HA 0.448 4.951 4.480 0.037 0.000 0.339 325 M C -0.342 175.898 176.300 -0.101 0.000 1.177 325 M CA -0.906 54.317 55.300 -0.128 0.000 1.068 325 M CB 1.588 33.996 32.600 -0.320 0.000 1.602 325 M HN -0.048 nan 8.290 nan 0.000 0.457 326 K N 3.182 123.551 120.400 -0.051 0.000 2.213 326 K HA 0.491 4.833 4.320 0.037 0.000 0.270 326 K C -1.456 175.153 176.600 0.015 0.000 1.002 326 K CA -0.561 55.718 56.287 -0.013 0.000 0.868 326 K CB 0.679 33.190 32.500 0.018 0.000 1.093 326 K HN 0.581 nan 8.250 nan 0.000 0.454 327 I N 3.749 124.327 120.570 0.012 0.000 2.488 327 I HA 0.337 4.530 4.170 0.037 0.000 0.299 327 I C -0.518 175.644 176.117 0.075 0.000 0.984 327 I CA -0.165 61.178 61.300 0.072 0.000 1.250 327 I CB 1.456 39.477 38.000 0.036 0.000 1.389 327 I HN 0.575 nan 8.210 nan 0.000 0.488 328 K N 6.412 126.871 120.400 0.097 0.000 2.635 328 K HA 0.392 4.734 4.320 0.037 0.000 0.266 328 K C -1.882 174.758 176.600 0.065 0.000 1.033 328 K CA -0.462 55.864 56.287 0.065 0.000 0.919 328 K CB 0.868 33.400 32.500 0.052 0.000 1.289 328 K HN 0.337 nan 8.250 nan 0.000 0.463 329 I N 6.058 126.660 120.570 0.054 0.000 2.282 329 I HA 0.249 4.441 4.170 0.037 0.000 0.290 329 I C -0.052 176.085 176.117 0.033 0.000 1.090 329 I CA -0.743 60.588 61.300 0.051 0.000 1.231 329 I CB -0.015 38.019 38.000 0.056 0.000 1.434 329 I HN 0.472 nan 8.210 nan 0.000 0.487 330 I N 5.286 125.873 120.570 0.028 0.000 2.371 330 I HA 0.444 4.636 4.170 0.037 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 1.332 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 7.734 130.557 122.820 0.006 0.000 2.702 331 A HA 0.747 5.089 4.320 0.037 0.000 0.305 331 A C -2.549 175.028 177.584 -0.011 0.000 1.213 331 A CA -1.221 50.816 52.037 -0.001 0.000 0.745 331 A CB -0.186 18.815 19.000 0.002 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.275 nan 4.420 nan 0.000 0.274 332 P C -1.734 175.550 177.300 -0.026 0.000 1.246 332 P CA -1.230 61.861 63.100 -0.016 0.000 0.795 332 P CB 0.839 32.532 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 31.809 31.700 -0.019 0.000 0.790 334 E N 0.670 120.854 120.200 -0.028 0.000 2.494 334 E HA -0.074 4.298 4.350 0.037 0.000 0.193 334 E C 1.903 178.456 176.600 -0.078 0.000 1.074 334 E CA 0.068 56.447 56.400 -0.033 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 2.335 122.790 120.500 -0.074 0.000 2.204 335 R HA -0.297 4.065 4.340 0.037 0.000 0.253 335 R C 1.548 177.774 176.300 -0.123 0.000 1.172 335 R CA 1.909 57.965 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 -0.612 119.633 120.400 -0.259 0.000 2.360 336 K HA -0.126 4.217 4.320 0.037 0.000 0.201 336 K C 0.185 176.560 176.600 -0.376 0.000 1.046 336 K CA 1.180 57.251 56.287 -0.360 0.000 0.945 336 K CB -0.003 32.181 32.500 -0.527 0.000 0.750 336 K HN 0.321 nan 8.250 nan 0.000 0.464 337 Y N 0.775 121.095 120.300 0.033 0.000 2.696 337 Y HA 0.351 4.924 4.550 0.037 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 0.091 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 0.029 115.823 115.700 0.157 0.000 2.359 338 S HA -0.192 4.300 4.470 0.037 0.000 0.223 338 S C 2.248 176.925 174.600 0.129 0.000 1.039 338 S CA 1.918 60.188 58.200 0.116 0.000 1.042 338 S CB -0.440 62.794 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.041 119.952 119.914 0.132 0.000 2.250 339 V HA -0.259 3.884 4.120 0.037 0.000 0.250 339 V C 1.836 178.003 176.094 0.122 0.000 1.060 339 V CA 2.234 64.601 62.300 0.112 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 0.077 121.415 121.300 0.065 0.000 2.381 340 W HA -0.091 4.591 4.660 0.037 0.000 0.301 340 W C 2.249 178.786 176.519 0.029 0.000 1.205 340 W CA 1.547 58.915 57.345 0.037 0.000 1.285 340 W CB -0.125 29.351 29.460 0.026 0.000 1.133 340 W HN 0.176 nan 8.180 nan 0.000 0.521 341 I N 0.218 120.934 120.570 0.243 0.000 2.315 341 I HA -0.162 4.030 4.170 0.037 0.000 0.248 341 I C 2.617 178.701 176.117 -0.054 0.000 1.117 341 I CA 1.446 62.829 61.300 0.139 0.000 1.404 341 I CB -1.177 36.953 38.000 0.216 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.462 109.249 108.800 -0.022 0.000 2.432 342 G HA2 -0.180 3.803 3.960 0.037 0.000 0.219 342 G HA3 -0.180 3.803 3.960 0.037 0.000 0.219 342 G C 1.685 176.560 174.900 -0.041 0.000 1.135 342 G CA 0.844 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 0.102 108.775 108.800 -0.211 0.000 2.408 343 G HA2 -0.101 3.881 3.960 0.037 0.000 0.215 343 G HA3 -0.101 3.881 3.960 0.037 0.000 0.215 343 G C 2.016 176.655 174.900 -0.435 0.000 1.156 343 G CA 1.321 46.216 45.100 -0.343 0.000 0.793 343 G HN 0.443 nan 8.290 nan 0.000 0.535 344 S N 0.046 115.414 115.700 -0.554 0.000 2.368 344 S HA -0.056 4.436 4.470 0.037 0.000 0.225 344 S C 2.365 176.835 174.600 -0.217 0.000 1.030 344 S CA 1.004 58.925 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 0.822 121.300 120.570 -0.153 0.000 2.090 345 I HA -0.158 4.034 4.170 0.037 0.000 0.236 345 I C 2.319 178.400 176.117 -0.060 0.000 1.064 345 I CA 1.103 62.364 61.300 -0.065 0.000 1.324 345 I CB -0.399 37.564 38.000 -0.062 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.109 122.292 121.223 -0.067 0.000 2.013 346 L HA -0.221 4.142 4.340 0.037 0.000 0.212 346 L C 2.379 178.872 176.870 -0.629 0.000 1.073 346 L CA 2.372 57.032 54.840 -0.300 0.000 0.753 346 L CB -0.696 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 -1.473 120.973 122.820 -0.623 0.000 2.067 347 A HA -0.066 4.276 4.320 0.037 0.000 0.217 347 A C 2.321 179.868 177.584 -0.063 0.000 1.156 347 A CA 1.228 52.938 52.037 -0.544 0.000 0.683 347 A CB -0.750 18.093 19.000 -0.260 0.000 0.808 347 A HN 0.647 nan 8.150 nan 0.000 0.455 348 S N -0.826 114.841 115.700 -0.055 0.000 2.501 348 S HA 0.212 4.705 4.470 0.037 0.000 0.220 348 S C 0.721 175.356 174.600 0.059 0.000 0.997 348 S CA -0.301 57.926 58.200 0.046 0.000 0.919 348 S CB -0.365 62.853 63.200 0.029 0.000 0.778 348 S HN 0.278 nan 8.310 nan 0.000 0.523 349 L N 3.081 124.317 121.223 0.022 0.000 2.514 349 L HA 0.109 4.471 4.340 0.037 0.000 0.280 349 L C 1.343 178.274 176.870 0.103 0.000 1.223 349 L CA 0.453 55.325 54.840 0.053 0.000 0.864 349 L CB 0.349 42.430 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.586 117.332 115.700 0.077 0.000 2.383 350 S HA -0.158 4.335 4.470 0.037 0.000 0.229 350 S C 1.422 176.063 174.600 0.069 0.000 1.030 350 S CA 1.882 60.124 58.200 0.070 0.000 1.002 350 S CB -0.276 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 -0.763 113.829 114.554 0.063 0.000 3.107 351 T HA 0.257 4.630 4.350 0.037 0.000 0.249 351 T C 1.065 175.774 174.700 0.015 0.000 1.096 351 T CA -0.138 61.982 62.100 0.034 0.000 1.012 351 T CB -0.306 68.571 68.868 0.016 0.000 0.977 351 T HN 0.335 nan 8.240 nan 0.000 0.527 352 F N 1.817 121.687 119.950 -0.133 0.000 2.615 352 F HA 0.222 4.771 4.527 0.036 0.000 0.297 352 F C 2.403 178.040 175.800 -0.273 0.000 1.124 352 F CA 0.111 57.937 58.000 -0.291 0.000 1.451 352 F CB -0.118 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 -0.223 4.139 4.340 0.037 0.000 0.206 353 Q C 1.775 177.780 176.000 0.009 0.000 0.987 353 Q CA 1.871 57.770 55.803 0.159 0.000 0.858 353 Q CB -0.253 28.585 28.738 0.167 0.000 0.905 353 Q HN 0.541 nan 8.270 nan 0.000 0.420 354 Q N -0.989 118.743 119.800 -0.112 0.000 2.515 354 Q HA -0.068 4.294 4.340 0.037 0.000 0.212 354 Q C 1.077 176.942 176.000 -0.224 0.000 0.970 354 Q CA 0.594 56.327 55.803 -0.116 0.000 0.941 354 Q CB -0.175 28.514 28.738 -0.082 0.000 0.998 354 Q HN 0.355 nan 8.270 nan 0.000 0.518 355 M N -1.311 117.968 119.600 -0.536 0.000 2.382 355 M HA 0.196 4.699 4.480 0.037 0.000 0.247 355 M C -0.435 175.574 176.300 -0.485 0.000 1.104 355 M CA -0.163 54.796 55.300 -0.568 0.000 1.030 355 M CB 0.175 32.280 32.600 -0.825 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.957 122.966 121.300 -0.486 0.000 2.443 356 W HA 0.011 4.695 4.660 0.039 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 0.075 29.483 29.460 -0.088 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.679 125.525 120.570 0.460 0.000 2.436 357 I HA 0.009 4.201 4.170 0.037 0.000 0.289 357 I C 1.036 177.401 176.117 0.413 0.000 1.083 357 I CA -0.280 61.243 61.300 0.373 0.000 1.372 357 I CB -0.741 37.499 38.000 0.399 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.246 117.920 114.554 0.200 0.000 2.918 358 T HA 0.310 4.682 4.350 0.037 0.000 0.283 358 T C 1.194 175.805 174.700 -0.148 0.000 1.001 358 T CA -0.833 61.327 62.100 0.100 0.000 1.041 358 T CB 1.362 70.255 68.868 0.042 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.562 120.819 120.400 -0.239 0.000 2.228 359 K HA -0.210 4.132 4.320 0.037 0.000 0.205 359 K C 2.039 178.527 176.600 -0.187 0.000 1.045 359 K CA 1.292 57.354 56.287 -0.375 0.000 0.931 359 K CB -0.557 31.861 32.500 -0.137 0.000 0.727 359 K HN 0.572 nan 8.250 nan 0.000 0.458 360 Q N 1.155 120.894 119.800 -0.103 0.000 1.967 360 Q HA -0.178 4.184 4.340 0.037 0.000 0.202 360 Q C 1.948 177.906 176.000 -0.070 0.000 0.985 360 Q CA 1.974 57.736 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 -0.372 119.801 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.138 4.350 0.037 0.000 0.200 361 E C 1.769 178.353 176.600 -0.027 0.000 1.012 361 E CA 1.857 58.246 56.400 -0.018 0.000 0.812 361 E CB -0.436 29.285 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 4.364 4.550 0.037 0.000 0.285 362 Y C 1.775 177.564 175.900 -0.184 0.000 1.131 362 Y CA 1.861 59.794 58.100 -0.278 0.000 1.121 362 Y CB -0.337 37.720 38.460 -0.672 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.065 120.302 120.400 -0.271 0.000 2.271 363 D HA -0.183 4.479 4.640 0.037 0.000 0.207 363 D C 1.737 177.898 176.300 -0.230 0.000 0.983 363 D CA 1.684 55.518 54.000 -0.276 0.000 0.878 363 D CB -0.084 40.637 40.800 -0.131 0.000 0.920 363 D HN 0.622 nan 8.370 nan 0.000 0.479 364 E N -0.521 119.574 120.200 -0.175 0.000 2.216 364 E HA 0.148 4.520 4.350 0.037 0.000 0.192 364 E C 1.620 178.148 176.600 -0.120 0.000 0.973 364 E CA 0.368 56.694 56.400 -0.124 0.000 0.851 364 E CB 0.401 30.054 29.700 -0.078 0.000 0.804 364 E HN 0.136 nan 8.360 nan 0.000 0.477 365 A N 0.560 123.304 122.820 -0.126 0.000 2.382 365 A HA 0.488 4.830 4.320 0.037 0.000 0.228 365 A C 0.950 178.483 177.584 -0.086 0.000 1.217 365 A CA 0.542 52.534 52.037 -0.076 0.000 0.923 365 A CB 0.298 19.290 19.000 -0.013 0.000 0.979 365 A HN 0.232 nan 8.150 nan 0.000 0.515 366 G N -0.358 108.310 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.842 3.960 0.037 0.000 0.628 366 G HA3 -0.140 3.842 3.960 0.037 0.000 0.628 366 G C -1.607 173.332 174.900 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 -0.004 nan 4.420 nan 0.000 0.223 367 P C 2.013 179.469 177.300 0.261 0.000 1.144 367 P CA 1.573 64.922 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 -0.645 115.164 115.700 0.181 0.000 2.374 368 S HA -0.217 4.275 4.470 0.037 0.000 0.227 368 S C 1.740 176.445 174.600 0.175 0.000 1.037 368 S CA 1.119 59.422 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 0.943 121.607 120.570 0.156 0.000 2.113 369 I HA -0.156 4.036 4.170 0.037 0.000 0.242 369 I C 2.177 178.372 176.117 0.130 0.000 1.057 369 I CA 1.609 62.989 61.300 0.133 0.000 1.314 369 I CB -0.595 37.495 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.488 119.531 119.914 0.176 0.000 2.951 370 V HA -0.192 3.950 4.120 0.037 0.000 0.255 370 V C 2.451 178.585 176.094 0.067 0.000 1.088 370 V CA 1.653 64.028 62.300 0.126 0.000 1.109 370 V CB -0.886 31.036 31.823 0.166 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.495 120.598 119.070 0.055 0.000 2.457 371 H HA -0.015 4.563 4.556 0.037 0.000 0.297 371 H C 1.398 176.738 175.328 0.020 0.000 1.092 371 H CA 1.543 57.612 56.048 0.035 0.000 1.309 371 H CB -0.166 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 0.000 120.337 120.500 -0.272 0.000 2.786 372 R HA 0.000 4.362 4.340 0.037 0.000 0.208 372 R CA 0.000 55.960 56.100 -0.234 0.000 0.921 372 R CB 0.000 30.189 30.300 -0.185 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535