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 3dmt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPIKVGINGF GRIGRMVFQA LCEDGLLGTE IDVVAVVDMN TDAEYFAYQM DATA SEQUENCE RYDTVHGKFK YEVTTTKSSP SVAKDDTLVV NGHRILCVKA QRNPADLPWG DATA SEQUENCE KLGVEYVIES TGLFTAKAAA EGHLRGGARK VVISAPASGG AKTLVMGVNH DATA SEQUENCE HEYNPSEHHV VSNASCTTNC LAPIVHVLVK EGFGVQTGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSVKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTQ GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFTAARDTSI QEIDAALKRA SKTYMKGILG YTDEELVSAD DATA SEQUENCE FINDNRSSIY DSKATLQNNL PKERRFFKIV SWYDNEWGYS HRVVDLVRHM DATA SEQUENCE ASKDRSARL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 P HA 0.420 nan 4.420 nan 0.000 0.261 2 P C -0.308 176.991 177.300 -0.002 0.000 1.165 2 P CA 0.038 63.132 63.100 -0.010 0.000 0.759 2 P CB 0.187 31.892 31.700 0.008 0.000 0.772 3 I N 3.449 123.993 120.570 -0.043 0.000 2.452 3 I HA 0.039 4.217 4.170 0.013 0.000 0.287 3 I C 1.044 177.164 176.117 0.005 0.000 1.079 3 I CA -0.116 61.151 61.300 -0.055 0.000 1.387 3 I CB 0.293 38.157 38.000 -0.227 0.000 1.404 3 I HN 0.069 nan 8.210 nan 0.000 0.522 4 K N 6.630 127.089 120.400 0.097 0.000 2.284 4 K HA 0.456 4.784 4.320 0.013 0.000 0.287 4 K C -0.764 175.899 176.600 0.105 0.000 1.081 4 K CA -0.334 56.015 56.287 0.103 0.000 0.910 4 K CB 1.510 34.072 32.500 0.103 0.000 1.088 4 K HN 0.317 nan 8.250 nan 0.000 0.478 5 V N 1.266 121.212 119.914 0.053 0.000 2.680 5 V HA 0.627 4.755 4.120 0.013 0.000 0.309 5 V C 0.290 176.372 176.094 -0.020 0.000 1.052 5 V CA -0.926 61.373 62.300 -0.001 0.000 0.908 5 V CB 2.217 34.028 31.823 -0.021 0.000 1.001 5 V HN 0.885 nan 8.190 nan 0.000 0.431 6 G N 3.219 111.910 108.800 -0.181 0.000 2.542 6 G HA2 0.765 4.733 3.960 0.013 0.000 0.311 6 G HA3 0.765 4.733 3.960 0.013 0.000 0.311 6 G C -1.310 173.503 174.900 -0.146 0.000 1.298 6 G CA -0.573 44.442 45.100 -0.141 0.000 0.973 6 G HN 0.587 nan 8.290 nan 0.000 0.487 7 I N 1.697 122.317 120.570 0.084 0.000 2.362 7 I HA 0.248 4.426 4.170 0.013 0.000 0.289 7 I C -0.050 176.224 176.117 0.262 0.000 0.994 7 I CA -0.615 60.770 61.300 0.142 0.000 1.158 7 I CB 1.833 39.979 38.000 0.244 0.000 1.315 7 I HN 0.409 nan 8.210 nan 0.000 0.451 8 N N 5.783 124.638 118.700 0.258 0.000 2.462 8 N HA 0.423 5.171 4.740 0.013 0.000 0.242 8 N C -0.219 175.494 175.510 0.338 0.000 1.010 8 N CA -0.046 53.233 53.050 0.380 0.000 0.939 8 N CB 0.901 39.670 38.487 0.469 0.000 1.127 8 N HN 0.949 nan 8.380 nan 0.000 0.509 9 G N 3.358 112.359 108.800 0.334 0.000 3.035 9 G HA2 -0.205 3.763 3.960 0.013 0.000 0.674 9 G HA3 -0.205 3.763 3.960 0.013 0.000 0.674 9 G C -0.776 174.307 174.900 0.306 0.000 1.159 9 G CA -0.778 44.494 45.100 0.287 0.000 1.098 9 G HN 0.568 nan 8.290 nan 0.000 0.473 10 F N 3.354 123.349 119.950 0.075 0.000 2.980 10 F HA 0.517 5.052 4.527 0.013 0.000 0.299 10 F C 1.244 177.004 175.800 -0.067 0.000 1.211 10 F CA -0.104 57.903 58.000 0.011 0.000 1.328 10 F CB -0.006 39.012 39.000 0.029 0.000 1.154 10 F HN 0.613 nan 8.300 nan 0.000 0.528 11 G N 0.491 109.257 108.800 -0.058 0.000 2.714 11 G HA2 0.137 4.105 3.960 0.013 0.000 0.197 11 G HA3 0.137 4.105 3.960 0.013 0.000 0.197 11 G C 1.107 175.920 174.900 -0.144 0.000 1.449 11 G CA -0.330 44.707 45.100 -0.105 0.000 1.065 11 G HN 0.060 nan 8.290 nan 0.000 0.575 12 R N -0.624 119.841 120.500 -0.058 0.000 2.136 12 R HA -0.122 4.225 4.340 0.013 0.000 0.242 12 R C 2.320 178.599 176.300 -0.034 0.000 1.131 12 R CA 1.211 57.298 56.100 -0.021 0.000 0.937 12 R CB -1.090 29.239 30.300 0.047 0.000 0.863 12 R HN 0.402 nan 8.270 nan 0.000 0.435 13 I N -0.492 120.080 120.570 0.003 0.000 2.480 13 I HA -0.029 4.148 4.170 0.013 0.000 0.251 13 I C 2.390 178.502 176.117 -0.008 0.000 1.124 13 I CA 1.184 62.505 61.300 0.035 0.000 1.444 13 I CB -1.765 36.307 38.000 0.121 0.000 1.098 13 I HN 0.222 nan 8.210 nan 0.000 0.428 14 G N 1.315 110.111 108.800 -0.006 0.000 2.491 14 G HA2 -0.273 3.695 3.960 0.013 0.000 0.218 14 G HA3 -0.273 3.695 3.960 0.013 0.000 0.218 14 G C 1.901 176.695 174.900 -0.175 0.000 1.180 14 G CA 0.581 45.704 45.100 0.038 0.000 0.774 14 G HN 0.306 nan 8.290 nan 0.000 0.562 15 R N -0.984 119.150 120.500 -0.609 0.000 2.092 15 R HA 0.092 4.440 4.340 0.013 0.000 0.231 15 R C 2.670 178.789 176.300 -0.302 0.000 1.119 15 R CA 1.065 56.694 56.100 -0.785 0.000 0.970 15 R CB -0.272 29.531 30.300 -0.829 0.000 0.864 15 R HN 0.264 nan 8.270 nan 0.000 0.440 16 M N 0.177 119.646 119.600 -0.220 0.000 2.254 16 M HA -0.080 4.408 4.480 0.013 0.000 0.265 16 M C 2.263 178.357 176.300 -0.344 0.000 1.066 16 M CA 1.122 56.289 55.300 -0.222 0.000 1.123 16 M CB -0.467 32.055 32.600 -0.129 0.000 1.388 16 M HN -0.034 nan 8.290 nan 0.000 0.425 17 V N -0.146 119.639 119.914 -0.215 0.000 2.261 17 V HA -0.282 3.846 4.120 0.013 0.000 0.246 17 V C 2.206 178.204 176.094 -0.159 0.000 1.047 17 V CA 1.767 63.936 62.300 -0.218 0.000 1.015 17 V CB -0.842 30.927 31.823 -0.090 0.000 0.642 17 V HN 0.312 nan 8.190 nan 0.000 0.446 18 F N 0.753 120.628 119.950 -0.125 0.000 2.091 18 F HA -0.279 4.256 4.527 0.013 0.000 0.299 18 F C 2.564 178.312 175.800 -0.086 0.000 1.103 18 F CA 2.153 60.137 58.000 -0.026 0.000 1.228 18 F CB -0.211 38.905 39.000 0.193 0.000 0.984 18 F HN 0.174 nan 8.300 nan 0.000 0.477 19 Q N -0.074 119.657 119.800 -0.115 0.000 2.119 19 Q HA -0.161 4.186 4.340 0.013 0.000 0.201 19 Q C 2.503 178.385 176.000 -0.196 0.000 0.972 19 Q CA 1.262 56.987 55.803 -0.130 0.000 0.847 19 Q CB -0.493 28.164 28.738 -0.136 0.000 0.903 19 Q HN 0.559 nan 8.270 nan 0.000 0.433 20 A N 1.481 123.955 122.820 -0.577 0.000 1.883 20 A HA -0.210 4.118 4.320 0.013 0.000 0.217 20 A C 2.152 179.446 177.584 -0.484 0.000 1.186 20 A CA 1.804 53.279 52.037 -0.937 0.000 0.624 20 A CB -0.761 17.360 19.000 -1.465 0.000 0.822 20 A HN 0.434 nan 8.150 nan 0.000 0.444 21 L N -2.182 118.811 121.223 -0.384 0.000 2.217 21 L HA -0.035 4.313 4.340 0.013 0.000 0.211 21 L C 2.243 178.990 176.870 -0.205 0.000 1.107 21 L CA 1.762 56.436 54.840 -0.277 0.000 0.783 21 L CB -1.371 40.521 42.059 -0.278 0.000 0.919 21 L HN 0.269 nan 8.230 nan 0.000 0.442 22 C N 0.203 119.390 119.300 -0.189 0.000 2.476 22 C HA -0.106 4.362 4.460 0.013 0.000 0.278 22 C C 2.777 177.939 174.990 0.287 0.000 1.274 22 C CA 1.007 60.054 59.018 0.049 0.000 1.713 22 C CB -0.784 27.125 27.740 0.283 0.000 2.039 22 C HN 0.736 nan 8.230 nan 0.000 0.484 23 E N 0.978 121.292 120.200 0.189 0.000 2.097 23 E HA -0.273 4.084 4.350 0.013 0.000 0.196 23 E C 0.805 177.481 176.600 0.126 0.000 1.000 23 E CA 1.672 58.160 56.400 0.148 0.000 0.804 23 E CB -0.262 29.565 29.700 0.212 0.000 0.740 23 E HN 0.555 nan 8.360 nan 0.000 0.454 24 D N -0.750 119.692 120.400 0.070 0.000 2.352 24 D HA 0.047 4.695 4.640 0.013 0.000 0.232 24 D C 0.888 177.202 176.300 0.023 0.000 1.055 24 D CA 0.956 54.980 54.000 0.040 0.000 0.891 24 D CB 0.079 40.879 40.800 -0.002 0.000 0.897 24 D HN 0.419 nan 8.370 nan 0.000 0.529 25 G N 0.917 109.751 108.800 0.057 0.000 2.221 25 G HA2 -0.299 3.669 3.960 0.013 0.000 0.265 25 G HA3 -0.299 3.669 3.960 0.013 0.000 0.265 25 G C 0.869 175.730 174.900 -0.065 0.000 1.041 25 G CA 0.321 45.431 45.100 0.016 0.000 0.807 25 G HN 0.437 nan 8.290 nan 0.000 0.502 26 L N -1.269 119.894 121.223 -0.100 0.000 2.513 26 L HA 0.367 4.715 4.340 0.013 0.000 0.222 26 L C 1.462 178.215 176.870 -0.195 0.000 1.096 26 L CA -0.334 54.424 54.840 -0.136 0.000 0.857 26 L CB 0.118 42.091 42.059 -0.144 0.000 1.026 26 L HN 0.294 nan 8.230 nan 0.000 0.469 27 L N 1.564 122.639 121.223 -0.246 0.000 2.456 27 L HA 0.344 4.692 4.340 0.013 0.000 0.277 27 L C 1.125 177.779 176.870 -0.359 0.000 1.124 27 L CA 0.905 55.529 54.840 -0.359 0.000 0.880 27 L CB 0.236 42.070 42.059 -0.375 0.000 1.192 27 L HN 0.292 nan 8.230 nan 0.000 0.463 28 G N 2.042 110.577 108.800 -0.443 0.000 2.184 28 G HA2 -0.397 3.571 3.960 0.013 0.000 0.264 28 G HA3 -0.397 3.571 3.960 0.013 0.000 0.264 28 G C 0.735 175.586 174.900 -0.083 0.000 0.975 28 G CA 1.085 46.071 45.100 -0.189 0.000 0.642 28 G HN 0.913 nan 8.290 nan 0.000 0.536 29 T N -4.248 110.236 114.554 -0.116 0.000 3.114 29 T HA 0.378 4.736 4.350 0.013 0.000 0.240 29 T C 1.615 176.273 174.700 -0.070 0.000 0.983 29 T CA 1.420 63.474 62.100 -0.076 0.000 1.151 29 T CB 0.299 69.120 68.868 -0.079 0.000 0.974 29 T HN 0.054 nan 8.240 nan 0.000 0.442 30 E N 0.468 120.611 120.200 -0.095 0.000 2.391 30 E HA 0.444 4.801 4.350 0.013 0.000 0.206 30 E C 0.105 176.639 176.600 -0.109 0.000 0.851 30 E CA 0.155 56.501 56.400 -0.090 0.000 1.059 30 E CB 1.130 30.775 29.700 -0.093 0.000 1.065 30 E HN 0.559 nan 8.360 nan 0.000 0.512 31 I N 1.875 122.361 120.570 -0.140 0.000 2.466 31 I HA 0.181 4.359 4.170 0.013 0.000 0.289 31 I C -0.583 175.434 176.117 -0.166 0.000 1.026 31 I CA -0.870 60.343 61.300 -0.146 0.000 1.078 31 I CB 2.010 39.909 38.000 -0.169 0.000 1.249 31 I HN -0.264 nan 8.210 nan 0.000 0.429 32 D N 6.955 127.318 120.400 -0.062 0.000 2.441 32 D HA 0.167 4.815 4.640 0.013 0.000 0.221 32 D C -0.465 175.898 176.300 0.105 0.000 1.156 32 D CA -0.256 53.774 54.000 0.049 0.000 0.896 32 D CB 1.038 41.937 40.800 0.165 0.000 1.028 32 D HN 0.109 nan 8.370 nan 0.000 0.509 33 V N 5.274 125.253 119.914 0.107 0.000 2.403 33 V HA -0.010 4.118 4.120 0.013 0.000 0.265 33 V C 1.667 177.951 176.094 0.318 0.000 1.034 33 V CA -0.256 62.173 62.300 0.216 0.000 1.036 33 V CB 0.946 32.950 31.823 0.302 0.000 1.032 33 V HN 0.420 nan 8.190 nan 0.000 0.478 34 V N 4.051 124.086 119.914 0.202 0.000 2.535 34 V HA 0.244 4.372 4.120 0.013 0.000 0.246 34 V C 0.978 177.138 176.094 0.110 0.000 1.045 34 V CA 1.515 63.907 62.300 0.154 0.000 1.058 34 V CB -0.045 31.863 31.823 0.141 0.000 0.689 34 V HN 0.920 nan 8.190 nan 0.000 0.461 35 A N -0.130 122.771 122.820 0.136 0.000 2.547 35 A HA 0.704 5.032 4.320 0.013 0.000 0.297 35 A C -0.993 176.630 177.584 0.066 0.000 1.056 35 A CA -0.273 51.817 52.037 0.089 0.000 0.688 35 A CB 1.937 21.044 19.000 0.178 0.000 1.282 35 A HN 0.473 nan 8.150 nan 0.000 0.400 36 V N -0.331 119.513 119.914 -0.116 0.000 2.815 36 V HA 0.955 5.083 4.120 0.013 0.000 0.314 36 V C -0.290 175.767 176.094 -0.062 0.000 1.064 36 V CA -0.697 61.495 62.300 -0.180 0.000 0.952 36 V CB 1.226 32.583 31.823 -0.776 0.000 1.020 36 V HN 2.018 nan 8.190 nan 0.000 0.439 37 V N 1.734 121.727 119.914 0.132 0.000 2.760 37 V HA 0.759 4.887 4.120 0.013 0.000 0.309 37 V C -1.277 175.024 176.094 0.344 0.000 1.077 37 V CA 0.055 62.489 62.300 0.223 0.000 0.910 37 V CB 1.495 33.423 31.823 0.176 0.000 1.008 37 V HN 1.248 nan 8.190 nan 0.000 0.424 38 D N 3.607 124.247 120.400 0.400 0.000 3.158 38 D HA 0.331 4.979 4.640 0.013 0.000 0.314 38 D C 0.463 176.909 176.300 0.245 0.000 1.308 38 D CA -0.535 53.636 54.000 0.284 0.000 1.001 38 D CB 2.051 42.923 40.800 0.120 0.000 1.389 38 D HN 0.494 nan 8.370 nan 0.000 0.595 39 M N 0.354 120.059 119.600 0.175 0.000 2.557 39 M HA 0.060 4.548 4.480 0.013 0.000 0.259 39 M C 0.412 176.821 176.300 0.183 0.000 1.086 39 M CA 1.047 56.440 55.300 0.155 0.000 1.096 39 M CB -1.832 30.840 32.600 0.119 0.000 1.424 39 M HN 0.302 nan 8.290 nan 0.000 0.488 40 N N -1.646 117.219 118.700 0.275 0.000 2.831 40 N HA 0.495 5.243 4.740 0.013 0.000 0.276 40 N C 0.012 175.804 175.510 0.469 0.000 1.416 40 N CA -0.401 52.844 53.050 0.326 0.000 0.799 40 N CB 0.895 39.580 38.487 0.330 0.000 1.554 40 N HN -0.057 nan 8.380 nan 0.000 0.541 41 T N -4.942 109.792 114.554 0.300 0.000 3.337 41 T HA 0.179 4.536 4.350 0.013 0.000 0.299 41 T C -0.513 174.208 174.700 0.036 0.000 0.998 41 T CA -0.375 61.753 62.100 0.046 0.000 0.948 41 T CB -0.514 68.336 68.868 -0.030 0.000 1.170 41 T HN 0.509 nan 8.240 nan 0.000 0.508 42 D N 1.948 122.524 120.400 0.294 0.000 2.416 42 D HA 0.493 5.141 4.640 0.013 0.000 0.240 42 D C 1.465 177.980 176.300 0.359 0.000 1.250 42 D CA -0.074 54.092 54.000 0.276 0.000 0.967 42 D CB 0.785 41.768 40.800 0.305 0.000 1.059 42 D HN 0.327 nan 8.370 nan 0.000 0.512 43 A N 4.113 126.981 122.820 0.080 0.000 1.940 43 A HA -0.229 4.099 4.320 0.013 0.000 0.219 43 A C 1.938 179.660 177.584 0.229 0.000 1.176 43 A CA 1.430 53.479 52.037 0.020 0.000 0.631 43 A CB -0.352 18.600 19.000 -0.080 0.000 0.814 43 A HN 0.662 nan 8.150 nan 0.000 0.446 44 E N -1.741 118.598 120.200 0.231 0.000 2.085 44 E HA -0.239 4.119 4.350 0.013 0.000 0.194 44 E C 1.910 178.747 176.600 0.395 0.000 0.994 44 E CA 1.591 58.148 56.400 0.262 0.000 0.801 44 E CB -0.317 29.500 29.700 0.196 0.000 0.743 44 E HN 0.774 nan 8.360 nan 0.000 0.453 45 Y N 0.347 120.819 120.300 0.287 0.000 2.163 45 Y HA -0.187 4.371 4.550 0.013 0.000 0.288 45 Y C 1.784 177.902 175.900 0.364 0.000 1.136 45 Y CA 1.024 59.300 58.100 0.294 0.000 1.147 45 Y CB -0.482 38.102 38.460 0.206 0.000 0.987 45 Y HN -0.052 nan 8.280 nan 0.000 0.509 46 F N 0.072 120.081 119.950 0.098 0.000 2.091 46 F HA -0.239 4.296 4.527 0.013 0.000 0.299 46 F C 2.702 178.558 175.800 0.093 0.000 1.103 46 F CA 1.693 59.728 58.000 0.058 0.000 1.228 46 F CB -1.385 37.645 39.000 0.051 0.000 0.984 46 F HN 0.105 nan 8.300 nan 0.000 0.477 47 A N -0.721 122.304 122.820 0.341 0.000 1.883 47 A HA -0.299 4.029 4.320 0.013 0.000 0.217 47 A C 2.128 179.857 177.584 0.241 0.000 1.186 47 A CA 1.850 54.045 52.037 0.264 0.000 0.624 47 A CB -1.666 17.482 19.000 0.247 0.000 0.822 47 A HN 0.529 nan 8.150 nan 0.000 0.444 48 Y N 0.600 121.015 120.300 0.193 0.000 2.165 48 Y HA -0.281 4.277 4.550 0.013 0.000 0.286 48 Y C 2.427 178.426 175.900 0.165 0.000 1.155 48 Y CA 2.424 60.669 58.100 0.242 0.000 1.164 48 Y CB -0.462 38.181 38.460 0.304 0.000 0.978 48 Y HN 0.460 nan 8.280 nan 0.000 0.513 49 Q N -0.547 119.190 119.800 -0.105 0.000 2.119 49 Q HA -0.166 4.182 4.340 0.013 0.000 0.201 49 Q C 2.361 178.222 176.000 -0.231 0.000 0.972 49 Q CA 1.849 57.484 55.803 -0.279 0.000 0.847 49 Q CB -0.139 28.394 28.738 -0.341 0.000 0.903 49 Q HN 0.564 nan 8.270 nan 0.000 0.433 50 M N -0.353 119.164 119.600 -0.139 0.000 2.132 50 M HA -0.143 4.345 4.480 0.013 0.000 0.263 50 M C 2.299 178.522 176.300 -0.128 0.000 1.065 50 M CA 1.285 56.478 55.300 -0.178 0.000 1.122 50 M CB -0.122 32.440 32.600 -0.065 0.000 1.365 50 M HN 0.063 nan 8.290 nan 0.000 0.411 51 R N -0.299 120.143 120.500 -0.097 0.000 2.066 51 R HA -0.107 4.241 4.340 0.013 0.000 0.232 51 R C -0.433 175.558 176.300 -0.516 0.000 1.131 51 R CA 1.186 57.131 56.100 -0.258 0.000 0.955 51 R CB 0.185 30.252 30.300 -0.389 0.000 0.851 51 R HN 0.195 nan 8.270 nan 0.000 0.432 52 Y N 0.284 120.487 120.300 -0.161 0.000 2.328 52 Y HA 0.321 4.878 4.550 0.013 0.000 0.337 52 Y C -0.727 175.071 175.900 -0.171 0.000 0.966 52 Y CA -1.190 56.807 58.100 -0.171 0.000 1.136 52 Y CB 1.544 39.847 38.460 -0.262 0.000 1.170 52 Y HN -0.035 nan 8.280 nan 0.000 0.470 53 D N 1.836 122.269 120.400 0.054 0.000 2.502 53 D HA 0.179 4.827 4.640 0.013 0.000 0.249 53 D C 0.419 176.729 176.300 0.017 0.000 1.092 53 D CA -0.127 53.892 54.000 0.031 0.000 0.839 53 D CB 2.174 43.023 40.800 0.082 0.000 1.264 53 D HN 0.606 nan 8.370 nan 0.000 0.511 54 T N 2.153 116.706 114.554 -0.001 0.000 2.684 54 T HA -0.109 4.249 4.350 0.013 0.000 0.267 54 T C 1.886 176.534 174.700 -0.087 0.000 1.036 54 T CA 1.140 63.227 62.100 -0.021 0.000 1.148 54 T CB 0.200 69.065 68.868 -0.004 0.000 0.863 54 T HN 0.304 nan 8.240 nan 0.000 0.436 55 V N 0.538 120.349 119.914 -0.172 0.000 2.379 55 V HA -0.040 4.088 4.120 0.013 0.000 0.243 55 V C 1.883 177.695 176.094 -0.470 0.000 1.035 55 V CA 1.212 63.284 62.300 -0.380 0.000 1.035 55 V CB -0.430 31.032 31.823 -0.601 0.000 0.673 55 V HN 0.563 nan 8.190 nan 0.000 0.457 56 H N -0.142 118.869 119.070 -0.097 0.000 2.549 56 H HA 0.423 4.987 4.556 0.013 0.000 0.279 56 H C 1.347 176.593 175.328 -0.137 0.000 1.018 56 H CA 0.797 56.732 56.048 -0.189 0.000 1.175 56 H CB 0.232 29.854 29.762 -0.233 0.000 1.485 56 H HN 0.489 nan 8.280 nan 0.000 0.543 57 G N 1.705 110.500 108.800 -0.009 0.000 2.525 57 G HA2 -0.274 3.694 3.960 0.013 0.000 0.248 57 G HA3 -0.274 3.694 3.960 0.013 0.000 0.248 57 G C -0.368 174.559 174.900 0.045 0.000 1.238 57 G CA -0.572 44.533 45.100 0.007 0.000 0.926 57 G HN 0.266 nan 8.290 nan 0.000 0.574 58 K N -0.125 120.295 120.400 0.033 0.000 2.183 58 K HA 0.458 4.786 4.320 0.013 0.000 0.274 58 K C -0.103 176.546 176.600 0.083 0.000 1.009 58 K CA -0.652 55.643 56.287 0.013 0.000 0.888 58 K CB 1.303 33.794 32.500 -0.015 0.000 1.078 58 K HN 0.374 nan 8.250 nan 0.000 0.459 59 F N 4.208 124.108 119.950 -0.084 0.000 2.623 59 F HA -0.099 4.436 4.527 0.013 0.000 0.383 59 F C 1.432 177.188 175.800 -0.073 0.000 1.077 59 F CA -0.201 57.779 58.000 -0.033 0.000 1.268 59 F CB 0.542 39.550 39.000 0.013 0.000 1.053 59 F HN 0.527 nan 8.300 nan 0.000 0.571 60 K N 4.582 124.766 120.400 -0.361 0.000 2.439 60 K HA -0.056 4.271 4.320 0.013 0.000 0.197 60 K C -0.532 175.600 176.600 -0.781 0.000 1.041 60 K CA 0.946 56.898 56.287 -0.558 0.000 0.970 60 K CB -0.150 31.986 32.500 -0.605 0.000 0.773 60 K HN 0.568 nan 8.250 nan 0.000 0.479 61 Y N 1.452 121.199 120.300 -0.923 0.000 2.429 61 Y HA 0.241 4.799 4.550 0.013 0.000 0.342 61 Y C 0.085 175.727 175.900 -0.430 0.000 1.004 61 Y CA -1.673 56.038 58.100 -0.649 0.000 1.075 61 Y CB 1.469 39.521 38.460 -0.679 0.000 1.214 61 Y HN -0.100 nan 8.280 nan 0.000 0.455 62 E N 2.021 122.232 120.200 0.018 0.000 2.384 62 E HA 0.161 4.518 4.350 0.013 0.000 0.266 62 E C -0.860 175.831 176.600 0.153 0.000 1.012 62 E CA -0.071 56.369 56.400 0.066 0.000 0.901 62 E CB 1.263 31.000 29.700 0.062 0.000 0.967 62 E HN 0.296 nan 8.360 nan 0.000 0.435 63 V N 3.078 123.117 119.914 0.208 0.000 2.459 63 V HA 0.401 4.528 4.120 0.013 0.000 0.295 63 V C 0.500 176.696 176.094 0.171 0.000 1.029 63 V CA -0.715 61.735 62.300 0.251 0.000 0.874 63 V CB 1.523 33.543 31.823 0.328 0.000 0.985 63 V HN 0.793 nan 8.190 nan 0.000 0.438 64 T N 0.437 115.076 114.554 0.142 0.000 2.927 64 T HA 0.831 5.189 4.350 0.013 0.000 0.286 64 T C -0.098 174.659 174.700 0.096 0.000 1.040 64 T CA -0.523 61.643 62.100 0.110 0.000 1.010 64 T CB 2.047 70.964 68.868 0.082 0.000 1.177 64 T HN 0.811 nan 8.240 nan 0.000 0.546 65 T N -2.025 112.576 114.554 0.078 0.000 2.924 65 T HA 0.795 5.153 4.350 0.013 0.000 0.291 65 T C -0.342 174.378 174.700 0.033 0.000 1.045 65 T CA -0.652 61.480 62.100 0.052 0.000 1.015 65 T CB 1.857 70.764 68.868 0.063 0.000 1.103 65 T HN 0.991 nan 8.240 nan 0.000 0.496 66 T N -0.247 114.313 114.554 0.010 0.000 2.665 66 T HA 0.543 4.901 4.350 0.013 0.000 0.303 66 T C -1.837 172.855 174.700 -0.014 0.000 1.334 66 T CA -0.852 61.249 62.100 0.002 0.000 1.011 66 T CB 1.478 70.346 68.868 -0.001 0.000 1.573 66 T HN 0.772 nan 8.240 nan 0.000 0.492 67 K N 1.321 121.712 120.400 -0.015 0.000 2.244 67 K HA 0.437 4.765 4.320 0.013 0.000 0.260 67 K C 1.349 177.931 176.600 -0.029 0.000 0.951 67 K CA -0.337 55.937 56.287 -0.022 0.000 0.826 67 K CB 1.581 34.074 32.500 -0.013 0.000 1.108 67 K HN 0.623 nan 8.250 nan 0.000 0.433 68 S N 0.789 116.465 115.700 -0.039 0.000 2.370 68 S HA -0.106 4.372 4.470 0.013 0.000 0.226 68 S C 0.700 175.282 174.600 -0.030 0.000 1.033 68 S CA 0.696 58.871 58.200 -0.041 0.000 1.011 68 S CB 0.025 63.196 63.200 -0.049 0.000 0.852 68 S HN 0.353 nan 8.310 nan 0.000 0.457 69 S N 1.716 117.401 115.700 -0.025 0.000 2.547 69 S HA 0.536 5.014 4.470 0.013 0.000 0.281 69 S C -2.483 172.109 174.600 -0.014 0.000 1.118 69 S CA -1.273 56.916 58.200 -0.019 0.000 0.947 69 S CB 2.055 65.243 63.200 -0.019 0.000 1.053 69 S HN 0.010 nan 8.310 nan 0.000 0.482 70 P HA -0.104 nan 4.420 nan 0.000 0.223 70 P C 1.195 178.492 177.300 -0.005 0.000 1.144 70 P CA 0.891 63.987 63.100 -0.007 0.000 0.783 70 P CB 0.045 31.742 31.700 -0.005 0.000 0.771 71 S N -2.173 113.523 115.700 -0.007 0.000 2.478 71 S HA 0.004 4.482 4.470 0.013 0.000 0.222 71 S C 1.601 176.197 174.600 -0.006 0.000 1.008 71 S CA 0.098 58.294 58.200 -0.006 0.000 0.928 71 S CB -1.226 61.970 63.200 -0.007 0.000 0.781 71 S HN -0.000 nan 8.310 nan 0.000 0.518 72 V N 1.896 121.804 119.914 -0.009 0.000 3.564 72 V HA 0.324 4.451 4.120 0.013 0.000 0.283 72 V C 1.340 177.430 176.094 -0.006 0.000 1.227 72 V CA 0.455 62.748 62.300 -0.011 0.000 1.217 72 V CB -1.805 30.006 31.823 -0.019 0.000 0.994 72 V HN 0.819 nan 8.190 nan 0.000 0.446 73 A N 0.352 123.171 122.820 -0.002 0.000 5.255 73 A HA -0.350 3.978 4.320 0.013 0.000 0.295 73 A C 0.676 178.265 177.584 0.007 0.000 2.040 73 A CA 1.424 53.463 52.037 0.003 0.000 0.716 73 A CB -1.322 17.681 19.000 0.004 0.000 1.229 73 A HN 0.593 nan 8.150 nan 0.000 0.358 74 K N 1.946 122.354 120.400 0.013 0.000 2.448 74 K HA 0.348 4.676 4.320 0.013 0.000 0.278 74 K C -0.671 175.938 176.600 0.014 0.000 1.009 74 K CA 0.602 56.902 56.287 0.022 0.000 0.995 74 K CB 0.065 32.585 32.500 0.034 0.000 0.917 74 K HN 0.515 nan 8.250 nan 0.000 0.481 75 D N 2.590 123.001 120.400 0.019 0.000 2.583 75 D HA -0.094 4.553 4.640 0.013 0.000 0.232 75 D C 0.221 176.508 176.300 -0.021 0.000 1.128 75 D CA 0.794 54.798 54.000 0.005 0.000 0.859 75 D CB 0.555 41.370 40.800 0.024 0.000 1.169 75 D HN 0.601 nan 8.370 nan 0.000 0.481 76 D N -0.652 119.712 120.400 -0.060 0.000 2.500 76 D HA 0.014 4.661 4.640 0.013 0.000 0.217 76 D C -0.384 175.810 176.300 -0.177 0.000 1.159 76 D CA -0.178 53.749 54.000 -0.121 0.000 0.828 76 D CB 0.139 40.881 40.800 -0.097 0.000 1.039 76 D HN 0.102 nan 8.370 nan 0.000 0.512 77 T N 1.555 116.033 114.554 -0.127 0.000 2.841 77 T HA 0.391 4.748 4.350 0.013 0.000 0.285 77 T C -0.545 174.099 174.700 -0.094 0.000 0.991 77 T CA -0.724 61.301 62.100 -0.125 0.000 0.966 77 T CB 1.838 70.657 68.868 -0.082 0.000 0.962 77 T HN -0.077 nan 8.240 nan 0.000 0.438 78 L N 3.518 124.672 121.223 -0.115 0.000 2.350 78 L HA 0.549 4.897 4.340 0.013 0.000 0.275 78 L C -0.097 176.792 176.870 0.031 0.000 1.099 78 L CA -0.408 54.411 54.840 -0.035 0.000 0.808 78 L CB 1.148 43.160 42.059 -0.079 0.000 1.149 78 L HN 0.427 nan 8.230 nan 0.000 0.442 79 V N 4.100 124.064 119.914 0.083 0.000 2.407 79 V HA 0.513 4.641 4.120 0.013 0.000 0.291 79 V C -0.207 175.988 176.094 0.168 0.000 1.018 79 V CA -0.680 61.681 62.300 0.103 0.000 0.842 79 V CB 2.134 33.993 31.823 0.059 0.000 0.996 79 V HN 0.438 nan 8.190 nan 0.000 0.426 80 V N 4.661 124.709 119.914 0.223 0.000 2.483 80 V HA 0.503 4.631 4.120 0.013 0.000 0.297 80 V C 0.151 176.294 176.094 0.082 0.000 1.027 80 V CA -0.813 61.617 62.300 0.216 0.000 0.855 80 V CB 1.635 33.712 31.823 0.423 0.000 0.995 80 V HN 0.961 nan 8.190 nan 0.000 0.424 81 N N 4.085 122.770 118.700 -0.024 0.000 2.725 81 N HA -0.209 4.538 4.740 0.013 0.000 0.251 81 N C 1.237 176.738 175.510 -0.014 0.000 1.031 81 N CA 1.575 54.562 53.050 -0.104 0.000 0.720 81 N CB -1.052 37.254 38.487 -0.303 0.000 0.930 81 N HN 1.548 nan 8.380 nan 0.000 0.543 82 G N -1.142 107.673 108.800 0.024 0.000 2.220 82 G HA2 -0.381 3.587 3.960 0.013 0.000 0.269 82 G HA3 -0.381 3.587 3.960 0.013 0.000 0.269 82 G C -0.116 174.819 174.900 0.059 0.000 0.977 82 G CA 0.849 45.968 45.100 0.033 0.000 0.634 82 G HN 0.799 nan 8.290 nan 0.000 0.539 83 H N 1.072 120.147 119.070 0.010 0.000 2.562 83 H HA 0.502 5.066 4.556 0.013 0.000 0.314 83 H C 0.257 175.618 175.328 0.055 0.000 1.079 83 H CA -0.479 55.587 56.048 0.030 0.000 1.349 83 H CB 0.487 30.268 29.762 0.032 0.000 1.432 83 H HN 0.260 nan 8.280 nan 0.000 0.479 84 R N 5.285 125.577 120.500 -0.346 0.000 2.202 84 R HA 0.268 4.616 4.340 0.013 0.000 0.334 84 R C -0.586 175.618 176.300 -0.161 0.000 1.036 84 R CA -0.648 55.340 56.100 -0.187 0.000 0.878 84 R CB 0.521 30.716 30.300 -0.175 0.000 1.067 84 R HN 0.419 nan 8.270 nan 0.000 0.457 85 I N 4.178 124.731 120.570 -0.029 0.000 2.382 85 I HA 0.166 4.343 4.170 0.013 0.000 0.286 85 I C -0.483 175.559 176.117 -0.125 0.000 1.002 85 I CA -0.734 60.553 61.300 -0.022 0.000 1.135 85 I CB 1.487 39.496 38.000 0.015 0.000 1.288 85 I HN 0.335 nan 8.210 nan 0.000 0.448 86 L N 7.049 128.203 121.223 -0.115 0.000 2.367 86 L HA 0.326 4.674 4.340 0.013 0.000 0.275 86 L C -0.434 176.288 176.870 -0.246 0.000 1.129 86 L CA 0.295 55.043 54.840 -0.153 0.000 0.839 86 L CB 0.460 42.463 42.059 -0.094 0.000 1.133 86 L HN 0.701 nan 8.230 nan 0.000 0.453 87 C N 6.152 125.235 119.300 -0.362 0.000 2.227 87 C HA 0.445 4.913 4.460 0.013 0.000 0.333 87 C C 0.457 175.284 174.990 -0.271 0.000 1.145 87 C CA -1.191 57.517 59.018 -0.517 0.000 1.643 87 C CB -1.155 25.977 27.740 -1.013 0.000 2.185 87 C HN 0.647 nan 8.230 nan 0.000 0.497 88 V N 1.811 121.626 119.914 -0.166 0.000 2.686 88 V HA 0.424 4.551 4.120 0.013 0.000 0.295 88 V C 0.156 176.215 176.094 -0.058 0.000 1.057 88 V CA -0.764 61.469 62.300 -0.112 0.000 1.012 88 V CB 0.689 32.432 31.823 -0.133 0.000 1.006 88 V HN 0.744 nan 8.190 nan 0.000 0.477 89 K N 3.515 123.885 120.400 -0.051 0.000 2.447 89 K HA 0.389 4.717 4.320 0.013 0.000 0.281 89 K C 0.574 177.174 176.600 -0.000 0.000 1.031 89 K CA 0.452 56.736 56.287 -0.006 0.000 1.019 89 K CB 0.612 33.102 32.500 -0.016 0.000 0.918 89 K HN 1.058 nan 8.250 nan 0.000 0.476 90 A N 4.041 126.900 122.820 0.066 0.000 2.561 90 A HA -0.050 4.278 4.320 0.013 0.000 0.234 90 A C 0.040 177.653 177.584 0.050 0.000 1.055 90 A CA 0.234 52.325 52.037 0.091 0.000 0.756 90 A CB 0.261 19.350 19.000 0.147 0.000 0.986 90 A HN 0.614 nan 8.150 nan 0.000 0.505 91 Q N 0.756 120.580 119.800 0.041 0.000 2.342 91 Q HA 0.294 4.642 4.340 0.013 0.000 0.267 91 Q C 0.705 176.753 176.000 0.080 0.000 1.038 91 Q CA -0.753 55.053 55.803 0.005 0.000 0.832 91 Q CB 1.842 30.525 28.738 -0.092 0.000 1.323 91 Q HN 0.872 nan 8.270 nan 0.000 0.448 92 R N 1.195 121.746 120.500 0.086 0.000 2.193 92 R HA -0.038 4.309 4.340 0.013 0.000 0.229 92 R C 0.111 176.515 176.300 0.173 0.000 1.110 92 R CA 0.810 57.011 56.100 0.169 0.000 0.988 92 R CB 0.326 30.693 30.300 0.112 0.000 0.871 92 R HN 0.592 nan 8.270 nan 0.000 0.458 93 N N -0.467 118.212 118.700 -0.034 0.000 2.504 93 N HA 0.153 4.901 4.740 0.013 0.000 0.280 93 N C -2.368 172.917 175.510 -0.375 0.000 1.052 93 N CA -1.721 51.210 53.050 -0.198 0.000 0.887 93 N CB 2.085 40.519 38.487 -0.088 0.000 1.323 93 N HN -0.270 nan 8.380 nan 0.000 0.509 94 P HA -0.201 nan 4.420 nan 0.000 0.218 94 P C 0.952 178.018 177.300 -0.389 0.000 1.152 94 P CA 1.274 63.927 63.100 -0.746 0.000 0.857 94 P CB 0.209 31.078 31.700 -1.385 0.000 0.787 95 A N -0.605 122.045 122.820 -0.283 0.000 2.125 95 A HA -0.182 4.146 4.320 0.013 0.000 0.219 95 A C 1.703 179.205 177.584 -0.137 0.000 1.156 95 A CA 1.656 53.608 52.037 -0.141 0.000 0.671 95 A CB -1.044 17.896 19.000 -0.100 0.000 0.794 95 A HN 0.114 nan 8.150 nan 0.000 0.459 96 D N -0.521 119.773 120.400 -0.177 0.000 2.349 96 D HA 0.088 4.736 4.640 0.013 0.000 0.224 96 D C -0.039 176.114 176.300 -0.244 0.000 1.029 96 D CA 0.128 54.028 54.000 -0.168 0.000 0.879 96 D CB 0.035 40.753 40.800 -0.136 0.000 0.906 96 D HN 0.146 nan 8.370 nan 0.000 0.528 97 L N 2.380 123.382 121.223 -0.370 0.000 2.367 97 L HA 0.172 4.520 4.340 0.013 0.000 0.275 97 L C -1.721 174.747 176.870 -0.670 0.000 1.129 97 L CA -1.908 52.523 54.840 -0.681 0.000 0.839 97 L CB 0.550 41.906 42.059 -1.173 0.000 1.133 97 L HN -0.154 nan 8.230 nan 0.000 0.453 98 P HA -0.008 nan 4.420 nan 0.000 0.228 98 P C 0.674 177.896 177.300 -0.129 0.000 1.748 98 P CA 0.107 63.051 63.100 -0.261 0.000 0.909 98 P CB -0.378 31.210 31.700 -0.185 0.000 1.882 99 W N 0.809 122.117 121.300 0.014 0.000 2.358 99 W HA -0.071 4.597 4.660 0.013 0.000 0.303 99 W C 2.541 179.062 176.519 0.004 0.000 1.208 99 W CA 0.778 58.132 57.345 0.015 0.000 1.274 99 W CB -1.076 28.400 29.460 0.028 0.000 1.138 99 W HN 0.152 nan 8.180 nan 0.000 0.515 100 G N 0.452 109.384 108.800 0.221 0.000 2.422 100 G HA2 -0.212 3.756 3.960 0.013 0.000 0.218 100 G HA3 -0.212 3.756 3.960 0.013 0.000 0.218 100 G C 1.589 176.536 174.900 0.080 0.000 1.146 100 G CA 0.779 45.950 45.100 0.118 0.000 0.769 100 G HN -0.005 nan 8.290 nan 0.000 0.547 101 K N 0.149 120.583 120.400 0.057 0.000 2.148 101 K HA 0.134 4.461 4.320 0.013 0.000 0.204 101 K C 2.386 179.014 176.600 0.047 0.000 1.050 101 K CA 0.469 56.774 56.287 0.031 0.000 0.942 101 K CB -0.334 32.164 32.500 -0.003 0.000 0.724 101 K HN 0.355 nan 8.250 nan 0.000 0.446 102 L N -0.488 120.788 121.223 0.088 0.000 2.418 102 L HA 0.048 4.396 4.340 0.013 0.000 0.218 102 L C 1.191 178.130 176.870 0.115 0.000 1.125 102 L CA 0.622 55.528 54.840 0.109 0.000 0.835 102 L CB -0.240 41.925 42.059 0.176 0.000 0.953 102 L HN 0.364 nan 8.230 nan 0.000 0.454 103 G N 0.205 109.076 108.800 0.118 0.000 2.143 103 G HA2 -0.250 3.717 3.960 0.013 0.000 0.248 103 G HA3 -0.250 3.717 3.960 0.013 0.000 0.248 103 G C 0.255 175.215 174.900 0.100 0.000 0.991 103 G CA 0.071 45.227 45.100 0.092 0.000 0.689 103 G HN 0.102 nan 8.290 nan 0.000 0.522 104 V N 1.120 121.122 119.914 0.148 0.000 2.450 104 V HA 0.289 4.417 4.120 0.013 0.000 0.281 104 V C 1.412 177.491 176.094 -0.024 0.000 1.019 104 V CA 1.268 63.613 62.300 0.075 0.000 1.062 104 V CB 0.929 32.812 31.823 0.098 0.000 0.979 104 V HN 0.723 nan 8.190 nan 0.000 0.477 105 E N 3.597 123.770 120.200 -0.045 0.000 2.389 105 E HA 0.098 4.455 4.350 0.013 0.000 0.199 105 E C -0.545 175.790 176.600 -0.442 0.000 0.978 105 E CA 0.017 56.300 56.400 -0.195 0.000 0.912 105 E CB 0.290 29.888 29.700 -0.169 0.000 0.907 105 E HN 0.631 nan 8.360 nan 0.000 0.494 106 Y N 1.047 121.229 120.300 -0.197 0.000 2.331 106 Y HA 0.425 4.983 4.550 0.013 0.000 0.334 106 Y C -0.600 175.066 175.900 -0.389 0.000 0.960 106 Y CA -1.207 56.754 58.100 -0.232 0.000 1.130 106 Y CB 2.007 40.367 38.460 -0.166 0.000 1.164 106 Y HN -0.206 nan 8.280 nan 0.000 0.458 107 V N 5.733 125.417 119.914 -0.383 0.000 2.394 107 V HA 0.343 4.471 4.120 0.013 0.000 0.282 107 V C -0.117 175.789 176.094 -0.314 0.000 1.031 107 V CA -0.787 61.152 62.300 -0.602 0.000 0.881 107 V CB 1.244 32.439 31.823 -1.045 0.000 0.982 107 V HN 0.542 nan 8.190 nan 0.000 0.451 108 I N 4.253 124.693 120.570 -0.218 0.000 2.312 108 I HA 0.277 4.455 4.170 0.013 0.000 0.291 108 I C 0.257 176.344 176.117 -0.050 0.000 1.031 108 I CA 0.001 61.248 61.300 -0.089 0.000 1.293 108 I CB 1.110 39.093 38.000 -0.029 0.000 1.403 108 I HN 0.582 nan 8.210 nan 0.000 0.484 109 E N 5.094 125.296 120.200 0.003 0.000 2.035 109 E HA 0.281 4.638 4.350 0.013 0.000 0.271 109 E C 0.059 176.768 176.600 0.182 0.000 0.953 109 E CA -0.307 56.166 56.400 0.122 0.000 0.777 109 E CB 0.571 30.391 29.700 0.200 0.000 1.104 109 E HN 0.515 nan 8.360 nan 0.000 0.408 110 S N 1.184 117.006 115.700 0.204 0.000 2.846 110 S HA 0.015 4.493 4.470 0.013 0.000 0.249 110 S C 1.215 175.916 174.600 0.167 0.000 1.028 110 S CA 0.137 58.441 58.200 0.174 0.000 1.043 110 S CB -0.153 63.140 63.200 0.155 0.000 0.990 110 S HN 0.452 nan 8.310 nan 0.000 0.564 111 T N -1.653 113.024 114.554 0.205 0.000 2.951 111 T HA 0.333 4.691 4.350 0.013 0.000 0.268 111 T C 1.901 176.615 174.700 0.022 0.000 1.073 111 T CA 1.277 63.461 62.100 0.140 0.000 1.134 111 T CB -0.785 68.197 68.868 0.190 0.000 0.884 111 T HN 1.353 nan 8.240 nan 0.000 0.479 112 G N 1.000 109.808 108.800 0.012 0.000 2.175 112 G HA2 -0.217 3.750 3.960 0.013 0.000 0.244 112 G HA3 -0.217 3.750 3.960 0.013 0.000 0.244 112 G C 0.670 175.490 174.900 -0.134 0.000 0.982 112 G CA 0.360 45.440 45.100 -0.034 0.000 0.641 112 G HN 0.570 nan 8.290 nan 0.000 0.527 113 L N -1.291 119.739 121.223 -0.321 0.000 2.672 113 L HA 0.456 4.804 4.340 0.013 0.000 0.236 113 L C 0.816 177.218 176.870 -0.780 0.000 1.092 113 L CA 0.114 54.562 54.840 -0.653 0.000 0.887 113 L CB 0.208 41.628 42.059 -1.065 0.000 1.168 113 L HN 0.124 nan 8.230 nan 0.000 0.502 114 F N -1.041 118.972 119.950 0.105 0.000 2.928 114 F HA 0.263 4.798 4.527 0.014 0.000 0.337 114 F C 1.563 177.429 175.800 0.111 0.000 1.259 114 F CA -0.293 57.771 58.000 0.108 0.000 1.267 114 F CB -0.233 38.849 39.000 0.138 0.000 0.986 114 F HN -0.249 nan 8.300 nan 0.000 0.507 115 T N 0.114 114.754 114.554 0.143 0.000 3.023 115 T HA 0.141 4.499 4.350 0.013 0.000 0.266 115 T C 1.255 176.019 174.700 0.107 0.000 1.093 115 T CA 0.647 62.814 62.100 0.111 0.000 1.129 115 T CB -0.070 68.829 68.868 0.052 0.000 0.899 115 T HN 0.308 nan 8.240 nan 0.000 0.491 116 A N 1.333 124.221 122.820 0.113 0.000 2.409 116 A HA 0.350 4.678 4.320 0.013 0.000 0.262 116 A C 1.480 179.135 177.584 0.119 0.000 1.113 116 A CA -0.370 51.726 52.037 0.099 0.000 0.790 116 A CB 0.364 19.417 19.000 0.089 0.000 1.046 116 A HN 0.333 nan 8.150 nan 0.000 0.496 117 K N 2.391 122.849 120.400 0.098 0.000 2.044 117 K HA -0.227 4.101 4.320 0.013 0.000 0.210 117 K C 1.955 178.618 176.600 0.106 0.000 1.049 117 K CA 1.939 58.288 56.287 0.103 0.000 0.927 117 K CB -0.263 32.288 32.500 0.085 0.000 0.713 117 K HN 0.806 nan 8.250 nan 0.000 0.443 118 A N 0.643 123.516 122.820 0.089 0.000 1.972 118 A HA -0.112 4.216 4.320 0.013 0.000 0.219 118 A C 2.249 179.879 177.584 0.078 0.000 1.169 118 A CA 1.909 53.992 52.037 0.076 0.000 0.635 118 A CB -0.685 18.352 19.000 0.062 0.000 0.810 118 A HN 0.526 nan 8.150 nan 0.000 0.446 119 A N -0.196 122.691 122.820 0.112 0.000 1.872 119 A HA 0.260 4.587 4.320 0.013 0.000 0.214 119 A C 2.501 180.137 177.584 0.087 0.000 1.187 119 A CA 1.771 53.890 52.037 0.137 0.000 0.614 119 A CB -1.055 18.114 19.000 0.281 0.000 0.826 119 A HN 1.055 nan 8.150 nan 0.000 0.442 120 A N -0.206 122.722 122.820 0.180 0.000 1.972 120 A HA -0.177 4.151 4.320 0.013 0.000 0.219 120 A C 1.831 179.519 177.584 0.174 0.000 1.169 120 A CA 1.697 53.875 52.037 0.236 0.000 0.635 120 A CB -0.542 18.624 19.000 0.277 0.000 0.810 120 A HN 0.643 nan 8.150 nan 0.000 0.446 121 E N -0.640 119.628 120.200 0.113 0.000 2.204 121 E HA -0.107 4.251 4.350 0.013 0.000 0.195 121 E C 2.061 178.689 176.600 0.047 0.000 0.990 121 E CA 0.521 56.977 56.400 0.093 0.000 0.821 121 E CB -0.352 29.397 29.700 0.081 0.000 0.750 121 E HN 0.649 nan 8.360 nan 0.000 0.477 122 G N 1.138 109.918 108.800 -0.033 0.000 2.505 122 G HA2 -0.323 3.644 3.960 0.013 0.000 0.220 122 G HA3 -0.323 3.644 3.960 0.013 0.000 0.220 122 G C 1.205 176.071 174.900 -0.056 0.000 1.145 122 G CA 1.140 46.176 45.100 -0.107 0.000 0.761 122 G HN 0.333 nan 8.290 nan 0.000 0.571 123 H N -0.075 119.052 119.070 0.096 0.000 2.353 123 H HA -0.071 4.492 4.556 0.013 0.000 0.298 123 H C 2.723 178.172 175.328 0.202 0.000 1.103 123 H CA 1.351 57.547 56.048 0.247 0.000 1.293 123 H CB -0.415 29.441 29.762 0.156 0.000 1.372 123 H HN 0.204 nan 8.280 nan 0.000 0.501 124 L N 0.844 122.187 121.223 0.200 0.000 2.042 124 L HA -0.164 4.184 4.340 0.013 0.000 0.210 124 L C 2.616 179.538 176.870 0.087 0.000 1.076 124 L CA 1.469 56.369 54.840 0.100 0.000 0.749 124 L CB -0.656 41.434 42.059 0.053 0.000 0.893 124 L HN 0.160 nan 8.230 nan 0.000 0.432 125 R N -1.084 119.459 120.500 0.071 0.000 2.148 125 R HA -0.030 4.318 4.340 0.013 0.000 0.227 125 R C 2.065 178.396 176.300 0.052 0.000 1.103 125 R CA 0.954 57.077 56.100 0.038 0.000 0.983 125 R CB -0.667 29.638 30.300 0.009 0.000 0.874 125 R HN 0.454 nan 8.270 nan 0.000 0.451 126 G N -0.426 108.436 108.800 0.103 0.000 2.776 126 G HA2 0.045 4.012 3.960 0.013 0.000 0.209 126 G HA3 0.045 4.012 3.960 0.013 0.000 0.209 126 G C 0.875 175.890 174.900 0.191 0.000 1.145 126 G CA 0.681 45.846 45.100 0.109 0.000 0.791 126 G HN 0.493 nan 8.290 nan 0.000 0.530 127 G N -1.763 107.148 108.800 0.186 0.000 2.192 127 G HA2 0.174 4.142 3.960 0.013 0.000 0.193 127 G HA3 0.174 4.142 3.960 0.013 0.000 0.193 127 G C 0.519 175.498 174.900 0.131 0.000 0.999 127 G CA 0.225 45.409 45.100 0.140 0.000 0.659 127 G HN 1.207 nan 8.290 nan 0.000 0.503 128 A N -0.107 122.807 122.820 0.157 0.000 2.313 128 A HA 0.786 5.113 4.320 0.013 0.000 0.261 128 A C 1.310 178.842 177.584 -0.087 0.000 1.090 128 A CA 0.697 52.712 52.037 -0.037 0.000 0.807 128 A CB 0.366 19.231 19.000 -0.226 0.000 1.055 128 A HN 0.366 nan 8.150 nan 0.000 0.492 129 R N -0.460 119.921 120.500 -0.198 0.000 2.191 129 R HA 0.157 4.505 4.340 0.013 0.000 0.196 129 R C -0.394 175.797 176.300 -0.182 0.000 0.991 129 R CA 0.389 56.368 56.100 -0.202 0.000 1.075 129 R CB 0.141 30.294 30.300 -0.246 0.000 1.040 129 R HN 0.485 nan 8.270 nan 0.000 0.526 130 K N 1.161 121.378 120.400 -0.305 0.000 2.426 130 K HA 0.462 4.790 4.320 0.013 0.000 0.251 130 K C -1.074 175.454 176.600 -0.120 0.000 0.941 130 K CA -0.772 55.414 56.287 -0.168 0.000 0.808 130 K CB 3.091 35.441 32.500 -0.251 0.000 1.265 130 K HN -0.216 nan 8.250 nan 0.000 0.432 131 V N 1.723 121.631 119.914 -0.009 0.000 2.577 131 V HA 0.345 4.473 4.120 0.013 0.000 0.303 131 V C -0.521 175.585 176.094 0.019 0.000 1.042 131 V CA -1.041 61.245 62.300 -0.023 0.000 0.872 131 V CB 2.093 33.947 31.823 0.052 0.000 0.998 131 V HN 0.422 nan 8.190 nan 0.000 0.423 132 V N 6.208 126.118 119.914 -0.008 0.000 2.350 132 V HA 0.430 4.558 4.120 0.013 0.000 0.276 132 V C 0.118 176.230 176.094 0.032 0.000 1.028 132 V CA -0.324 61.976 62.300 -0.000 0.000 0.860 132 V CB 1.378 33.175 31.823 -0.043 0.000 0.990 132 V HN 0.676 nan 8.190 nan 0.000 0.453 133 I N 4.561 125.174 120.570 0.071 0.000 2.396 133 I HA 0.129 4.307 4.170 0.013 0.000 0.289 133 I C 1.228 177.428 176.117 0.138 0.000 1.056 133 I CA 0.155 61.524 61.300 0.114 0.000 1.365 133 I CB 1.510 39.586 38.000 0.126 0.000 1.407 133 I HN 0.727 nan 8.210 nan 0.000 0.509 134 S N 5.337 121.140 115.700 0.171 0.000 2.871 134 S HA 0.571 5.048 4.470 0.013 0.000 0.254 134 S C 0.135 174.912 174.600 0.295 0.000 1.088 134 S CA -0.221 58.159 58.200 0.301 0.000 1.166 134 S CB -0.316 63.047 63.200 0.272 0.000 0.826 134 S HN 0.759 nan 8.310 nan 0.000 0.471 135 A N 0.714 123.656 122.820 0.204 0.000 2.566 135 A HA 0.744 5.072 4.320 0.013 0.000 0.290 135 A C -3.337 174.297 177.584 0.084 0.000 1.071 135 A CA -1.577 50.509 52.037 0.082 0.000 0.658 135 A CB 0.047 19.069 19.000 0.036 0.000 1.285 135 A HN 0.294 nan 8.150 nan 0.000 0.427 136 P HA 0.398 nan 4.420 nan 0.000 0.267 136 P C -0.458 176.869 177.300 0.045 0.000 1.200 136 P CA 0.508 63.631 63.100 0.039 0.000 0.772 136 P CB 0.778 32.487 31.700 0.014 0.000 0.855 137 A N 2.134 124.983 122.820 0.048 0.000 2.355 137 A HA 0.677 5.005 4.320 0.013 0.000 0.324 137 A C 0.018 177.628 177.584 0.043 0.000 1.117 137 A CA -0.322 51.748 52.037 0.056 0.000 0.785 137 A CB 0.873 19.915 19.000 0.069 0.000 1.254 137 A HN 0.530 nan 8.150 nan 0.000 0.453 138 S N 0.095 115.823 115.700 0.047 0.000 2.722 138 S HA 0.726 5.204 4.470 0.013 0.000 0.292 138 S C 0.840 175.468 174.600 0.047 0.000 1.135 138 S CA 0.070 58.293 58.200 0.039 0.000 1.003 138 S CB 1.246 64.466 63.200 0.033 0.000 1.067 138 S HN 2.606 nan 8.310 nan 0.000 0.546 139 G N -0.514 108.311 108.800 0.041 0.000 2.143 139 G HA2 0.233 4.201 3.960 0.013 0.000 0.249 139 G HA3 0.233 4.201 3.960 0.013 0.000 0.249 139 G C 1.059 175.987 174.900 0.046 0.000 0.981 139 G CA 0.337 45.464 45.100 0.045 0.000 0.665 139 G HN 2.421 nan 8.290 nan 0.000 0.528 140 G N -1.345 107.480 108.800 0.040 0.000 2.165 140 G HA2 0.273 4.241 3.960 0.013 0.000 0.226 140 G HA3 0.273 4.241 3.960 0.013 0.000 0.226 140 G C 0.640 175.565 174.900 0.043 0.000 1.035 140 G CA 0.939 46.062 45.100 0.038 0.000 0.744 140 G HN 2.272 nan 8.290 nan 0.000 0.501 141 A N -0.183 122.663 122.820 0.043 0.000 2.477 141 A HA 0.612 4.940 4.320 0.013 0.000 0.246 141 A C 0.814 178.395 177.584 -0.006 0.000 1.078 141 A CA 0.676 52.735 52.037 0.038 0.000 0.770 141 A CB 0.424 19.456 19.000 0.053 0.000 1.011 141 A HN 1.066 nan 8.150 nan 0.000 0.494 142 K N 2.081 122.443 120.400 -0.063 0.000 2.447 142 K HA 0.162 4.490 4.320 0.013 0.000 0.281 142 K C -0.309 176.227 176.600 -0.108 0.000 1.031 142 K CA 0.782 56.957 56.287 -0.186 0.000 1.019 142 K CB -0.150 31.982 32.500 -0.613 0.000 0.918 142 K HN 0.571 nan 8.250 nan 0.000 0.476 143 T N 6.157 120.669 114.554 -0.071 0.000 2.767 143 T HA 0.411 4.769 4.350 0.013 0.000 0.288 143 T C -0.355 174.325 174.700 -0.033 0.000 0.963 143 T CA -0.562 61.520 62.100 -0.031 0.000 1.019 143 T CB 0.216 69.081 68.868 -0.005 0.000 0.923 143 T HN 0.416 nan 8.240 nan 0.000 0.468 144 L N 3.518 124.729 121.223 -0.020 0.000 2.356 144 L HA 0.629 4.976 4.340 0.013 0.000 0.277 144 L C -0.652 176.205 176.870 -0.022 0.000 0.996 144 L CA -1.097 53.738 54.840 -0.009 0.000 0.822 144 L CB 1.901 43.969 42.059 0.014 0.000 1.256 144 L HN 0.332 nan 8.230 nan 0.000 0.413 145 V N 4.145 124.044 119.914 -0.026 0.000 2.357 145 V HA 0.353 4.480 4.120 0.013 0.000 0.284 145 V C 0.426 176.478 176.094 -0.072 0.000 1.018 145 V CA -0.654 61.615 62.300 -0.051 0.000 0.841 145 V CB 1.627 33.423 31.823 -0.045 0.000 0.991 145 V HN 0.663 nan 8.190 nan 0.000 0.437 146 M N 3.464 122.970 119.600 -0.157 0.000 2.260 146 M HA 0.208 4.696 4.480 0.013 0.000 0.348 146 M C 1.467 177.652 176.300 -0.192 0.000 1.342 146 M CA 1.314 56.417 55.300 -0.328 0.000 1.040 146 M CB -0.510 31.841 32.600 -0.414 0.000 1.810 146 M HN 1.063 nan 8.290 nan 0.000 0.453 147 G N 2.625 111.372 108.800 -0.088 0.000 2.199 147 G HA2 -0.209 3.759 3.960 0.013 0.000 0.254 147 G HA3 -0.209 3.759 3.960 0.013 0.000 0.254 147 G C 0.506 175.353 174.900 -0.089 0.000 0.982 147 G CA 0.376 45.483 45.100 0.013 0.000 0.632 147 G HN 0.545 nan 8.290 nan 0.000 0.529 148 V N 0.400 120.209 119.914 -0.174 0.000 2.950 148 V HA 0.244 4.372 4.120 0.013 0.000 0.231 148 V C 1.527 177.446 176.094 -0.292 0.000 1.205 148 V CA 1.697 63.677 62.300 -0.533 0.000 1.239 148 V CB 0.317 31.931 31.823 -0.348 0.000 1.050 148 V HN 0.678 nan 8.190 nan 0.000 0.498 149 N N 0.135 118.770 118.700 -0.107 0.000 2.217 149 N HA 0.007 4.754 4.740 0.013 0.000 0.239 149 N C 1.060 176.535 175.510 -0.059 0.000 1.330 149 N CA 0.512 53.525 53.050 -0.062 0.000 0.838 149 N CB -0.775 37.696 38.487 -0.026 0.000 1.287 149 N HN 0.717 nan 8.380 nan 0.000 0.498 150 H N -1.058 117.908 119.070 -0.174 0.000 2.489 150 H HA 0.058 4.622 4.556 0.013 0.000 0.293 150 H C 0.811 176.068 175.328 -0.118 0.000 1.066 150 H CA 1.495 57.412 56.048 -0.218 0.000 1.305 150 H CB -0.537 28.955 29.762 -0.451 0.000 1.386 150 H HN 0.380 nan 8.280 nan 0.000 0.551 151 H N 0.259 119.007 119.070 -0.536 0.000 2.559 151 H HA 0.025 4.589 4.556 0.013 0.000 0.273 151 H C 1.351 176.697 175.328 0.030 0.000 1.000 151 H CA 0.636 56.557 56.048 -0.212 0.000 1.195 151 H CB 0.257 29.828 29.762 -0.319 0.000 1.368 151 H HN 0.604 nan 8.280 nan 0.000 0.592 152 E N 0.206 120.489 120.200 0.138 0.000 2.418 152 E HA -0.127 4.231 4.350 0.013 0.000 0.197 152 E C -0.217 176.538 176.600 0.259 0.000 1.026 152 E CA -0.113 56.381 56.400 0.156 0.000 0.862 152 E CB 0.111 29.874 29.700 0.104 0.000 0.799 152 E HN 0.429 nan 8.360 nan 0.000 0.518 153 Y N 2.254 122.682 120.300 0.213 0.000 2.717 153 Y HA -0.045 4.513 4.550 0.013 0.000 0.330 153 Y C -0.127 175.911 175.900 0.229 0.000 1.217 153 Y CA -0.127 58.145 58.100 0.287 0.000 1.506 153 Y CB 0.237 38.846 38.460 0.248 0.000 1.268 153 Y HN -0.197 nan 8.280 nan 0.000 0.561 154 N N 8.651 127.028 118.700 -0.538 0.000 2.626 154 N HA 0.295 5.043 4.740 0.013 0.000 0.249 154 N C -2.332 172.609 175.510 -0.949 0.000 1.021 154 N CA -2.343 50.277 53.050 -0.716 0.000 0.886 154 N CB 1.647 39.727 38.487 -0.677 0.000 1.149 154 N HN 0.345 nan 8.380 nan 0.000 0.517 155 P HA -0.175 nan 4.420 nan 0.000 0.217 155 P C 1.319 178.498 177.300 -0.202 0.000 1.151 155 P CA 1.488 64.318 63.100 -0.450 0.000 0.849 155 P CB 0.273 31.892 31.700 -0.135 0.000 0.787 156 S N -1.584 113.997 115.700 -0.198 0.000 2.428 156 S HA -0.093 4.385 4.470 0.013 0.000 0.230 156 S C 1.765 176.299 174.600 -0.110 0.000 1.014 156 S CA 1.149 59.320 58.200 -0.048 0.000 0.957 156 S CB -0.650 62.507 63.200 -0.072 0.000 0.784 156 S HN 0.063 nan 8.310 nan 0.000 0.499 157 E N 0.170 120.095 120.200 -0.458 0.000 2.399 157 E HA 0.250 4.608 4.350 0.013 0.000 0.205 157 E C -0.343 175.807 176.600 -0.750 0.000 0.906 157 E CA 0.244 56.310 56.400 -0.557 0.000 0.998 157 E CB 0.424 29.790 29.700 -0.555 0.000 1.002 157 E HN 0.749 nan 8.360 nan 0.000 0.501 158 H N -0.505 118.198 119.070 -0.611 0.000 2.661 158 H HA 0.296 4.860 4.556 0.013 0.000 0.290 158 H C -0.102 175.081 175.328 -0.242 0.000 1.082 158 H CA -0.173 55.680 56.048 -0.324 0.000 1.234 158 H CB 0.762 30.517 29.762 -0.013 0.000 1.387 158 H HN 0.188 nan 8.280 nan 0.000 0.476 159 H N 0.997 120.205 119.070 0.230 0.000 2.594 159 H HA 0.183 4.747 4.556 0.013 0.000 0.274 159 H C 0.060 175.461 175.328 0.121 0.000 0.982 159 H CA -0.083 56.054 56.048 0.148 0.000 1.228 159 H CB 1.049 30.854 29.762 0.072 0.000 1.447 159 H HN 0.240 nan 8.280 nan 0.000 0.485 160 V N 3.171 123.210 119.914 0.208 0.000 2.384 160 V HA 0.389 4.517 4.120 0.013 0.000 0.287 160 V C -0.430 175.733 176.094 0.116 0.000 1.020 160 V CA -0.732 61.658 62.300 0.150 0.000 0.850 160 V CB 1.529 33.441 31.823 0.148 0.000 0.987 160 V HN 0.224 nan 8.190 nan 0.000 0.436 161 V N 2.055 122.023 119.914 0.089 0.000 3.078 161 V HA 0.905 5.033 4.120 0.013 0.000 0.311 161 V C -0.463 175.656 176.094 0.042 0.000 1.138 161 V CA -0.589 61.740 62.300 0.048 0.000 1.007 161 V CB 2.220 34.069 31.823 0.043 0.000 1.045 161 V HN 0.735 nan 8.190 nan 0.000 0.432 162 S N 1.249 116.966 115.700 0.028 0.000 2.503 162 S HA 0.498 4.976 4.470 0.013 0.000 0.301 162 S C 0.193 174.815 174.600 0.036 0.000 1.087 162 S CA -0.448 57.782 58.200 0.050 0.000 1.042 162 S CB 1.497 64.732 63.200 0.057 0.000 1.043 162 S HN 0.984 nan 8.310 nan 0.000 0.489 163 N N 2.592 121.333 118.700 0.067 0.000 2.313 163 N HA 0.408 5.156 4.740 0.013 0.000 0.207 163 N C 0.553 176.170 175.510 0.179 0.000 1.141 163 N CA 0.762 53.830 53.050 0.030 0.000 0.830 163 N CB -0.254 38.149 38.487 -0.140 0.000 1.008 163 N HN 0.982 nan 8.380 nan 0.000 0.481 164 A N -0.683 122.234 122.820 0.161 0.000 6.219 164 A HA -0.190 4.138 4.320 0.013 0.000 0.263 164 A C 0.350 178.045 177.584 0.185 0.000 2.100 164 A CA 0.684 52.805 52.037 0.141 0.000 0.709 164 A CB -2.045 17.010 19.000 0.091 0.000 1.081 164 A HN 0.754 nan 8.150 nan 0.000 0.372 165 S N -1.210 114.521 115.700 0.053 0.000 2.690 165 S HA 0.489 4.967 4.470 0.013 0.000 0.291 165 S C 1.535 176.062 174.600 -0.122 0.000 1.138 165 S CA 0.250 58.373 58.200 -0.128 0.000 1.013 165 S CB 0.869 64.023 63.200 -0.076 0.000 1.053 165 S HN 2.441 nan 8.310 nan 0.000 0.539 166 C N 0.532 119.635 119.300 -0.327 0.000 2.398 166 C HA -0.095 4.373 4.460 0.013 0.000 0.276 166 C C 2.521 177.436 174.990 -0.125 0.000 1.222 166 C CA 1.534 60.542 59.018 -0.016 0.000 1.746 166 C CB -2.386 25.437 27.740 0.139 0.000 2.039 166 C HN 0.909 nan 8.230 nan 0.000 0.470 167 T N 1.069 115.571 114.554 -0.087 0.000 2.720 167 T HA -0.154 4.204 4.350 0.013 0.000 0.268 167 T C 1.833 176.378 174.700 -0.258 0.000 1.037 167 T CA 2.517 64.450 62.100 -0.279 0.000 1.144 167 T CB -0.773 68.124 68.868 0.049 0.000 0.864 167 T HN 0.734 nan 8.240 nan 0.000 0.444 168 T N 2.188 116.673 114.554 -0.114 0.000 2.867 168 T HA -0.039 4.319 4.350 0.013 0.000 0.268 168 T C 1.943 176.598 174.700 -0.075 0.000 1.057 168 T CA 0.677 62.733 62.100 -0.074 0.000 1.136 168 T CB -0.275 68.580 68.868 -0.021 0.000 0.874 168 T HN 0.389 nan 8.240 nan 0.000 0.466 169 N N 0.401 119.074 118.700 -0.045 0.000 2.381 169 N HA -0.063 4.685 4.740 0.013 0.000 0.182 169 N C 2.016 177.462 175.510 -0.107 0.000 1.025 169 N CA 0.592 53.629 53.050 -0.021 0.000 0.888 169 N CB -0.190 38.363 38.487 0.110 0.000 0.965 169 N HN 0.381 nan 8.380 nan 0.000 0.438 170 C N 0.283 119.416 119.300 -0.279 0.000 2.492 170 C HA 0.185 4.652 4.460 0.013 0.000 0.279 170 C C 2.535 177.404 174.990 -0.202 0.000 1.335 170 C CA -0.104 58.708 59.018 -0.344 0.000 1.734 170 C CB -1.049 26.141 27.740 -0.917 0.000 2.027 170 C HN 0.355 nan 8.230 nan 0.000 0.496 171 L N 0.843 121.952 121.223 -0.190 0.000 2.102 171 L HA 0.118 4.466 4.340 0.013 0.000 0.202 171 L C 2.893 179.715 176.870 -0.081 0.000 1.076 171 L CA 1.542 56.310 54.840 -0.121 0.000 0.761 171 L CB -0.856 41.140 42.059 -0.105 0.000 0.921 171 L HN 0.405 nan 8.230 nan 0.000 0.444 172 A N 1.063 123.845 122.820 -0.064 0.000 1.884 172 A HA -0.194 4.134 4.320 0.013 0.000 0.219 172 A C -0.241 177.348 177.584 0.008 0.000 1.197 172 A CA 2.050 54.071 52.037 -0.027 0.000 0.637 172 A CB -1.992 16.989 19.000 -0.031 0.000 0.827 172 A HN 0.346 nan 8.150 nan 0.000 0.450 173 P HA -0.171 nan 4.420 nan 0.000 0.216 173 P C 1.347 178.664 177.300 0.029 0.000 1.153 173 P CA 1.145 64.267 63.100 0.037 0.000 0.858 173 P CB -0.111 31.593 31.700 0.006 0.000 0.789 174 I N -1.153 119.390 120.570 -0.045 0.000 2.113 174 I HA -0.156 4.022 4.170 0.013 0.000 0.238 174 I C 2.325 178.344 176.117 -0.163 0.000 1.070 174 I CA 1.532 62.755 61.300 -0.127 0.000 1.332 174 I CB -1.734 36.181 38.000 -0.142 0.000 1.044 174 I HN -0.136 nan 8.210 nan 0.000 0.402 175 V N 0.836 120.668 119.914 -0.136 0.000 2.332 175 V HA -0.310 3.818 4.120 0.013 0.000 0.248 175 V C 2.632 178.693 176.094 -0.055 0.000 1.055 175 V CA 2.003 64.213 62.300 -0.149 0.000 1.038 175 V CB -1.142 30.622 31.823 -0.098 0.000 0.651 175 V HN 0.507 nan 8.190 nan 0.000 0.450 176 H N -0.062 118.970 119.070 -0.062 0.000 2.319 176 H HA -0.151 4.412 4.556 0.013 0.000 0.299 176 H C 2.267 177.617 175.328 0.037 0.000 1.092 176 H CA 2.263 58.310 56.048 -0.001 0.000 1.302 176 H CB 0.192 29.976 29.762 0.036 0.000 1.373 176 H HN 0.307 nan 8.280 nan 0.000 0.497 177 V N 1.420 121.317 119.914 -0.027 0.000 2.358 177 V HA -0.243 3.884 4.120 0.013 0.000 0.246 177 V C 2.983 179.075 176.094 -0.003 0.000 1.047 177 V CA 1.279 63.572 62.300 -0.012 0.000 1.035 177 V CB -0.581 31.223 31.823 -0.032 0.000 0.658 177 V HN 0.335 nan 8.190 nan 0.000 0.452 178 L N -0.329 120.832 121.223 -0.103 0.000 2.013 178 L HA -0.199 4.149 4.340 0.013 0.000 0.212 178 L C 2.444 179.364 176.870 0.082 0.000 1.073 178 L CA 1.429 56.237 54.840 -0.053 0.000 0.753 178 L CB -0.726 41.108 42.059 -0.375 0.000 0.890 178 L HN 0.218 nan 8.230 nan 0.000 0.432 179 V N -0.322 119.570 119.914 -0.036 0.000 2.346 179 V HA -0.232 3.896 4.120 0.013 0.000 0.244 179 V C 2.482 178.528 176.094 -0.081 0.000 1.037 179 V CA 1.763 64.038 62.300 -0.041 0.000 1.029 179 V CB -0.414 31.378 31.823 -0.051 0.000 0.663 179 V HN 0.395 nan 8.190 nan 0.000 0.454 180 K N 0.151 120.444 120.400 -0.177 0.000 2.097 180 K HA -0.172 4.156 4.320 0.013 0.000 0.206 180 K C 1.872 178.402 176.600 -0.116 0.000 1.049 180 K CA 1.438 57.594 56.287 -0.219 0.000 0.933 180 K CB -0.024 32.221 32.500 -0.425 0.000 0.717 180 K HN 0.312 nan 8.250 nan 0.000 0.442 181 E N -0.611 119.581 120.200 -0.013 0.000 2.489 181 E HA 0.043 4.401 4.350 0.013 0.000 0.193 181 E C 0.695 177.148 176.600 -0.245 0.000 1.057 181 E CA 0.771 57.160 56.400 -0.018 0.000 0.866 181 E CB 0.670 30.511 29.700 0.235 0.000 0.916 181 E HN 0.583 nan 8.360 nan 0.000 0.500 182 G N 0.871 109.564 108.800 -0.179 0.000 2.137 182 G HA2 -0.295 3.673 3.960 0.013 0.000 0.237 182 G HA3 -0.295 3.673 3.960 0.013 0.000 0.237 182 G C 0.581 175.286 174.900 -0.324 0.000 1.002 182 G CA 0.326 45.284 45.100 -0.236 0.000 0.702 182 G HN 0.271 nan 8.290 nan 0.000 0.515 183 F N 0.874 120.816 119.950 -0.014 0.000 2.179 183 F HA 0.416 4.951 4.527 0.013 0.000 0.292 183 F C 2.062 177.907 175.800 0.076 0.000 1.089 183 F CA 1.672 59.696 58.000 0.039 0.000 1.295 183 F CB -0.363 38.657 39.000 0.034 0.000 1.041 183 F HN 1.047 nan 8.300 nan 0.000 0.487 184 G N 0.302 109.230 108.800 0.212 0.000 2.731 184 G HA2 -0.044 3.924 3.960 0.013 0.000 0.686 184 G HA3 -0.044 3.924 3.960 0.013 0.000 0.686 184 G C -1.301 173.708 174.900 0.181 0.000 1.395 184 G CA -0.715 44.466 45.100 0.135 0.000 0.870 184 G HN 0.201 nan 8.290 nan 0.000 0.591 185 V N 2.775 122.757 119.914 0.114 0.000 2.376 185 V HA 0.401 4.529 4.120 0.013 0.000 0.287 185 V C 1.242 177.415 176.094 0.131 0.000 1.015 185 V CA 0.417 62.808 62.300 0.153 0.000 0.834 185 V CB 1.145 32.985 31.823 0.028 0.000 1.001 185 V HN 1.038 nan 8.190 nan 0.000 0.428 186 Q N 3.399 123.296 119.800 0.162 0.000 1.994 186 Q HA 0.004 4.352 4.340 0.013 0.000 0.198 186 Q C 0.296 176.351 176.000 0.091 0.000 0.976 186 Q CA 1.365 57.233 55.803 0.108 0.000 0.828 186 Q CB 0.385 29.186 28.738 0.105 0.000 0.894 186 Q HN 0.747 nan 8.270 nan 0.000 0.432 187 T N -0.770 113.847 114.554 0.105 0.000 2.909 187 T HA 0.686 5.044 4.350 0.013 0.000 0.299 187 T C -0.964 173.794 174.700 0.098 0.000 1.073 187 T CA -0.329 61.818 62.100 0.079 0.000 0.999 187 T CB 1.862 70.765 68.868 0.059 0.000 1.098 187 T HN 0.348 nan 8.240 nan 0.000 0.477 188 G N 1.455 110.298 108.800 0.071 0.000 2.740 188 G HA2 0.652 4.620 3.960 0.013 0.000 0.296 188 G HA3 0.652 4.620 3.960 0.013 0.000 0.296 188 G C -1.695 173.229 174.900 0.039 0.000 1.439 188 G CA -0.545 44.601 45.100 0.076 0.000 1.066 188 G HN 0.687 nan 8.290 nan 0.000 0.527 189 L N 2.363 123.604 121.223 0.030 0.000 2.356 189 L HA 0.645 4.993 4.340 0.013 0.000 0.277 189 L C 0.049 176.939 176.870 0.033 0.000 0.996 189 L CA -0.941 53.916 54.840 0.029 0.000 0.822 189 L CB 2.108 44.188 42.059 0.035 0.000 1.256 189 L HN 0.769 nan 8.230 nan 0.000 0.413 190 M N 1.661 121.279 119.600 0.030 0.000 2.528 190 M HA 0.666 5.154 4.480 0.013 0.000 0.321 190 M C -0.832 175.501 176.300 0.055 0.000 1.153 190 M CA -0.036 55.285 55.300 0.035 0.000 0.951 190 M CB 2.086 34.695 32.600 0.016 0.000 1.705 190 M HN 0.235 nan 8.290 nan 0.000 0.451 191 T N 1.415 116.016 114.554 0.079 0.000 2.807 191 T HA 0.527 4.885 4.350 0.013 0.000 0.279 191 T C -0.894 173.877 174.700 0.118 0.000 0.993 191 T CA -0.545 61.636 62.100 0.134 0.000 0.970 191 T CB 1.629 70.626 68.868 0.215 0.000 0.950 191 T HN 0.803 nan 8.240 nan 0.000 0.441 192 T N 3.198 117.844 114.554 0.153 0.000 2.779 192 T HA 0.553 4.911 4.350 0.013 0.000 0.280 192 T C -0.415 174.412 174.700 0.211 0.000 0.987 192 T CA -0.672 61.534 62.100 0.177 0.000 0.966 192 T CB -0.035 68.998 68.868 0.275 0.000 0.933 192 T HN 0.292 nan 8.240 nan 0.000 0.442 193 I N 6.385 127.023 120.570 0.112 0.000 2.308 193 I HA 0.289 4.466 4.170 0.013 0.000 0.293 193 I C 0.617 176.768 176.117 0.057 0.000 1.078 193 I CA -0.256 61.107 61.300 0.105 0.000 1.292 193 I CB 0.205 38.196 38.000 -0.015 0.000 1.423 193 I HN 0.550 nan 8.210 nan 0.000 0.493 194 H N 4.845 123.938 119.070 0.037 0.000 2.469 194 H HA 0.453 5.017 4.556 0.013 0.000 0.342 194 H C -0.330 174.976 175.328 -0.036 0.000 1.115 194 H CA -0.435 55.606 56.048 -0.012 0.000 1.204 194 H CB 1.702 31.488 29.762 0.039 0.000 1.492 194 H HN 0.481 nan 8.280 nan 0.000 0.499 195 S N 3.208 118.839 115.700 -0.116 0.000 2.579 195 S HA 0.044 4.522 4.470 0.013 0.000 0.275 195 S C -0.369 174.282 174.600 0.086 0.000 1.345 195 S CA -0.429 57.695 58.200 -0.127 0.000 1.031 195 S CB 0.025 63.064 63.200 -0.269 0.000 0.892 195 S HN 0.456 nan 8.310 nan 0.000 0.529 196 Y N 0.591 120.963 120.300 0.121 0.000 2.385 196 Y HA 0.549 5.106 4.550 0.012 0.000 0.346 196 Y C 0.784 176.744 175.900 0.101 0.000 1.270 196 Y CA -0.799 57.364 58.100 0.105 0.000 1.472 196 Y CB -0.455 38.044 38.460 0.064 0.000 1.354 196 Y HN 0.635 nan 8.280 nan 0.000 0.611 197 T N -3.091 111.669 114.554 0.343 0.000 2.716 197 T HA 0.660 5.017 4.350 0.013 0.000 0.286 197 T C 0.866 175.667 174.700 0.167 0.000 1.052 197 T CA -0.607 61.625 62.100 0.220 0.000 1.024 197 T CB 1.119 70.076 68.868 0.148 0.000 1.349 197 T HN 0.943 nan 8.240 nan 0.000 0.525 198 A N 0.657 123.545 122.820 0.113 0.000 1.978 198 A HA -0.023 4.304 4.320 0.013 0.000 0.220 198 A C 2.372 179.985 177.584 0.049 0.000 1.170 198 A CA 2.605 54.687 52.037 0.075 0.000 0.636 198 A CB -1.810 17.225 19.000 0.057 0.000 0.810 198 A HN 1.210 nan 8.150 nan 0.000 0.448 199 T N -2.387 112.193 114.554 0.043 0.000 2.995 199 T HA 0.012 4.370 4.350 0.013 0.000 0.269 199 T C 1.046 175.760 174.700 0.023 0.000 1.091 199 T CA 0.699 62.813 62.100 0.024 0.000 1.128 199 T CB -0.254 68.620 68.868 0.011 0.000 0.891 199 T HN 0.601 nan 8.240 nan 0.000 0.492 200 Q N 0.709 120.530 119.800 0.036 0.000 2.407 200 Q HA 0.476 4.824 4.340 0.013 0.000 0.214 200 Q C -0.774 175.216 176.000 -0.018 0.000 1.043 200 Q CA -0.402 55.411 55.803 0.018 0.000 0.983 200 Q CB 0.510 29.273 28.738 0.042 0.000 1.211 200 Q HN 0.063 nan 8.270 nan 0.000 0.564 201 K N -0.087 120.288 120.400 -0.042 0.000 2.270 201 K HA 0.178 4.506 4.320 0.013 0.000 0.255 201 K C 0.484 177.026 176.600 -0.097 0.000 0.936 201 K CA -0.207 56.048 56.287 -0.054 0.000 0.809 201 K CB 1.566 34.045 32.500 -0.034 0.000 1.131 201 K HN 0.694 nan 8.250 nan 0.000 0.427 202 T N -1.639 112.857 114.554 -0.096 0.000 2.777 202 T HA -0.032 4.325 4.350 0.013 0.000 0.266 202 T C 1.000 175.649 174.700 -0.086 0.000 1.040 202 T CA 0.993 63.023 62.100 -0.117 0.000 1.141 202 T CB -0.385 68.432 68.868 -0.085 0.000 0.868 202 T HN 0.318 nan 8.240 nan 0.000 0.444 203 V N -1.408 118.471 119.914 -0.059 0.000 3.001 203 V HA 0.583 4.711 4.120 0.013 0.000 0.314 203 V C -1.373 174.698 176.094 -0.038 0.000 1.099 203 V CA -1.613 60.661 62.300 -0.044 0.000 0.989 203 V CB 1.683 33.485 31.823 -0.035 0.000 1.040 203 V HN -0.024 nan 8.190 nan 0.000 0.434 204 D N 2.245 122.626 120.400 -0.033 0.000 2.581 204 D HA 0.473 5.121 4.640 0.013 0.000 0.238 204 D C 0.400 176.676 176.300 -0.040 0.000 1.145 204 D CA 1.723 55.703 54.000 -0.033 0.000 0.866 204 D CB 0.774 41.554 40.800 -0.033 0.000 1.151 204 D HN 1.166 nan 8.370 nan 0.000 0.500 205 G N 0.293 109.069 108.800 -0.040 0.000 2.725 205 G HA2 0.460 4.427 3.960 0.013 0.000 0.288 205 G HA3 0.460 4.427 3.960 0.013 0.000 0.288 205 G C -0.880 173.989 174.900 -0.051 0.000 1.399 205 G CA -0.667 44.407 45.100 -0.043 0.000 0.859 205 G HN 0.315 nan 8.290 nan 0.000 0.479 206 V N 0.735 120.618 119.914 -0.052 0.000 2.521 206 V HA 0.466 4.593 4.120 0.013 0.000 0.286 206 V C 0.640 176.720 176.094 -0.023 0.000 1.034 206 V CA 0.502 62.767 62.300 -0.059 0.000 1.045 206 V CB 1.207 32.997 31.823 -0.055 0.000 0.974 206 V HN 0.735 nan 8.190 nan 0.000 0.480 207 S N 3.347 119.042 115.700 -0.008 0.000 2.564 207 S HA 0.182 4.660 4.470 0.013 0.000 0.141 207 S C 0.623 175.311 174.600 0.147 0.000 1.474 207 S CA -0.110 58.124 58.200 0.056 0.000 1.236 207 S CB 0.842 64.082 63.200 0.066 0.000 1.481 207 S HN 0.674 nan 8.310 nan 0.000 0.397 208 V N 1.931 121.921 119.914 0.127 0.000 2.469 208 V HA -0.031 4.096 4.120 0.013 0.000 0.251 208 V C 1.989 178.246 176.094 0.271 0.000 1.064 208 V CA 1.409 63.844 62.300 0.224 0.000 1.066 208 V CB -0.697 31.208 31.823 0.136 0.000 0.667 208 V HN 0.626 nan 8.190 nan 0.000 0.461 209 K N 0.264 120.755 120.400 0.152 0.000 2.426 209 K HA 0.096 4.424 4.320 0.013 0.000 0.193 209 K C 0.224 176.860 176.600 0.060 0.000 1.028 209 K CA 0.824 57.158 56.287 0.078 0.000 1.047 209 K CB 0.149 32.672 32.500 0.038 0.000 0.821 209 K HN 0.562 nan 8.250 nan 0.000 0.513 210 D N -1.021 119.468 120.400 0.148 0.000 2.634 210 D HA 0.032 4.679 4.640 0.013 0.000 0.236 210 D C 0.059 176.506 176.300 0.245 0.000 1.323 210 D CA -0.408 53.657 54.000 0.109 0.000 0.884 210 D CB -0.119 40.710 40.800 0.047 0.000 1.496 210 D HN -0.159 nan 8.370 nan 0.000 0.525 211 W N 2.322 123.610 121.300 -0.020 0.000 2.333 211 W HA -0.060 4.603 4.660 0.006 0.000 0.316 211 W C 2.117 178.627 176.519 -0.014 0.000 1.215 211 W CA 0.710 58.046 57.345 -0.015 0.000 1.278 211 W CB -0.655 28.798 29.460 -0.012 0.000 1.154 211 W HN 0.390 nan 8.180 nan 0.000 0.486 212 R N -0.655 119.983 120.500 0.230 0.000 2.103 212 R HA -0.139 4.209 4.340 0.013 0.000 0.242 212 R C 2.360 178.711 176.300 0.085 0.000 1.142 212 R CA 1.640 57.813 56.100 0.121 0.000 0.960 212 R CB -1.441 28.898 30.300 0.065 0.000 0.858 212 R HN 0.276 nan 8.270 nan 0.000 0.439 213 G N -0.037 108.808 108.800 0.075 0.000 2.625 213 G HA2 -0.122 3.846 3.960 0.013 0.000 0.214 213 G HA3 -0.122 3.846 3.960 0.013 0.000 0.214 213 G C 1.262 176.187 174.900 0.041 0.000 1.132 213 G CA 0.617 45.746 45.100 0.048 0.000 0.782 213 G HN 0.460 nan 8.290 nan 0.000 0.538 214 G N -0.059 108.772 108.800 0.051 0.000 2.777 214 G HA2 0.060 4.027 3.960 0.013 0.000 0.211 214 G HA3 0.060 4.027 3.960 0.013 0.000 0.211 214 G C 0.949 175.851 174.900 0.003 0.000 1.149 214 G CA -0.463 44.649 45.100 0.019 0.000 0.785 214 G HN 0.162 nan 8.290 nan 0.000 0.536 215 R N 0.750 121.261 120.500 0.018 0.000 2.594 215 R HA 0.403 4.750 4.340 0.013 0.000 0.272 215 R C 0.446 176.743 176.300 -0.005 0.000 1.074 215 R CA -0.365 55.741 56.100 0.010 0.000 1.105 215 R CB 0.340 30.658 30.300 0.031 0.000 1.008 215 R HN 0.092 nan 8.270 nan 0.000 0.472 216 A N 1.922 124.732 122.820 -0.017 0.000 2.563 216 A HA 0.142 4.470 4.320 0.013 0.000 0.256 216 A C 1.340 178.897 177.584 -0.046 0.000 1.056 216 A CA 0.801 52.813 52.037 -0.041 0.000 0.775 216 A CB -0.118 18.862 19.000 -0.033 0.000 0.973 216 A HN 0.839 nan 8.150 nan 0.000 0.516 217 A N 2.921 125.675 122.820 -0.110 0.000 2.014 217 A HA 0.274 4.601 4.320 0.013 0.000 0.218 217 A C 1.951 179.471 177.584 -0.105 0.000 1.163 217 A CA 1.633 53.596 52.037 -0.123 0.000 0.652 217 A CB -0.202 18.639 19.000 -0.264 0.000 0.808 217 A HN 1.724 nan 8.150 nan 0.000 0.449 218 A N -0.540 122.171 122.820 -0.182 0.000 2.345 218 A HA 0.431 4.759 4.320 0.013 0.000 0.225 218 A C 1.241 178.858 177.584 0.055 0.000 1.243 218 A CA 0.860 52.877 52.037 -0.033 0.000 0.875 218 A CB -0.240 18.688 19.000 -0.120 0.000 0.929 218 A HN 1.051 nan 8.150 nan 0.000 0.502 219 V N -4.474 115.460 119.914 0.034 0.000 3.382 219 V HA 0.386 4.514 4.120 0.013 0.000 0.296 219 V C -0.380 175.744 176.094 0.051 0.000 1.529 219 V CA -0.559 61.765 62.300 0.039 0.000 1.048 219 V CB -0.492 31.340 31.823 0.016 0.000 0.878 219 V HN 0.264 nan 8.190 nan 0.000 0.442 220 N N 0.725 119.466 118.700 0.068 0.000 2.240 220 N HA 0.657 5.405 4.740 0.013 0.000 0.302 220 N C -1.206 174.371 175.510 0.111 0.000 1.106 220 N CA -0.411 52.685 53.050 0.077 0.000 0.778 220 N CB 2.888 41.415 38.487 0.067 0.000 1.431 220 N HN 0.190 nan 8.380 nan 0.000 0.479 221 I N 2.055 122.695 120.570 0.116 0.000 2.325 221 I HA 0.344 4.521 4.170 0.013 0.000 0.291 221 I C 0.006 176.236 176.117 0.188 0.000 1.019 221 I CA -0.172 61.227 61.300 0.165 0.000 1.302 221 I CB 0.659 38.749 38.000 0.150 0.000 1.401 221 I HN 0.255 nan 8.210 nan 0.000 0.485 222 I N 8.733 129.418 120.570 0.192 0.000 2.420 222 I HA 0.317 4.495 4.170 0.013 0.000 0.282 222 I C -2.377 173.772 176.117 0.053 0.000 1.019 222 I CA -2.037 59.334 61.300 0.119 0.000 1.130 222 I CB 1.471 39.525 38.000 0.089 0.000 1.262 222 I HN 0.235 nan 8.210 nan 0.000 0.454 223 P HA 0.059 nan 4.420 nan 0.000 0.267 223 P C -0.546 176.617 177.300 -0.229 0.000 1.200 223 P CA 0.104 63.001 63.100 -0.337 0.000 0.772 223 P CB 0.828 32.363 31.700 -0.276 0.000 0.855 224 S N 0.568 116.091 115.700 -0.295 0.000 2.546 224 S HA 0.536 5.014 4.470 0.013 0.000 0.274 224 S C -0.605 173.878 174.600 -0.194 0.000 1.121 224 S CA -0.564 57.523 58.200 -0.189 0.000 0.887 224 S CB 0.606 63.716 63.200 -0.150 0.000 1.094 224 S HN 0.499 nan 8.310 nan 0.000 0.474 225 T N 1.153 115.622 114.554 -0.141 0.000 2.856 225 T HA 0.505 4.862 4.350 0.013 0.000 0.306 225 T C 0.251 174.891 174.700 -0.100 0.000 1.062 225 T CA -0.306 61.726 62.100 -0.113 0.000 1.083 225 T CB 1.018 69.833 68.868 -0.089 0.000 0.984 225 T HN 0.653 nan 8.240 nan 0.000 0.542 226 T N -0.795 113.714 114.554 -0.076 0.000 2.923 226 T HA 0.578 4.935 4.350 0.013 0.000 0.311 226 T C 0.988 175.663 174.700 -0.042 0.000 1.183 226 T CA -0.164 61.899 62.100 -0.060 0.000 1.020 226 T CB 1.259 70.097 68.868 -0.051 0.000 1.165 226 T HN 0.885 nan 8.240 nan 0.000 0.482 227 G N 1.268 110.046 108.800 -0.036 0.000 3.088 227 G HA2 0.387 4.354 3.960 0.013 0.000 0.212 227 G HA3 0.387 4.354 3.960 0.013 0.000 0.212 227 G C 1.395 176.284 174.900 -0.020 0.000 1.173 227 G CA 0.620 45.705 45.100 -0.025 0.000 0.779 227 G HN 0.953 nan 8.290 nan 0.000 0.540 228 A N 1.147 123.954 122.820 -0.021 0.000 1.873 228 A HA 0.281 4.609 4.320 0.013 0.000 0.215 228 A C 2.732 180.302 177.584 -0.023 0.000 1.186 228 A CA 2.065 54.090 52.037 -0.021 0.000 0.616 228 A CB -0.605 18.384 19.000 -0.019 0.000 0.823 228 A HN 0.607 nan 8.150 nan 0.000 0.442 229 A N -0.328 122.480 122.820 -0.019 0.000 1.897 229 A HA -0.078 4.249 4.320 0.013 0.000 0.215 229 A C 2.110 179.687 177.584 -0.012 0.000 1.181 229 A CA 1.820 53.846 52.037 -0.018 0.000 0.620 229 A CB -0.453 18.540 19.000 -0.011 0.000 0.821 229 A HN 0.543 nan 8.150 nan 0.000 0.443 230 K N -0.018 120.376 120.400 -0.010 0.000 2.074 230 K HA -0.146 4.182 4.320 0.013 0.000 0.209 230 K C 1.954 178.551 176.600 -0.005 0.000 1.048 230 K CA 1.436 57.720 56.287 -0.006 0.000 0.926 230 K CB -0.320 32.175 32.500 -0.008 0.000 0.713 230 K HN 0.359 nan 8.250 nan 0.000 0.444 231 A N 0.455 123.270 122.820 -0.007 0.000 2.066 231 A HA -0.033 4.295 4.320 0.013 0.000 0.218 231 A C 2.060 179.641 177.584 -0.004 0.000 1.157 231 A CA 1.065 53.099 52.037 -0.004 0.000 0.670 231 A CB -0.291 18.707 19.000 -0.004 0.000 0.804 231 A HN 0.177 nan 8.150 nan 0.000 0.453 232 V N 0.023 119.931 119.914 -0.009 0.000 2.688 232 V HA -0.220 3.908 4.120 0.013 0.000 0.256 232 V C 2.664 178.759 176.094 0.001 0.000 1.084 232 V CA 1.726 64.021 62.300 -0.008 0.000 1.103 232 V CB -1.281 30.532 31.823 -0.017 0.000 0.688 232 V HN 0.620 nan 8.190 nan 0.000 0.480 233 G N 0.662 109.463 108.800 0.002 0.000 2.422 233 G HA2 -0.268 3.700 3.960 0.013 0.000 0.218 233 G HA3 -0.268 3.700 3.960 0.013 0.000 0.218 233 G C 1.535 176.441 174.900 0.009 0.000 1.140 233 G CA 1.107 46.211 45.100 0.007 0.000 0.775 233 G HN 0.641 nan 8.290 nan 0.000 0.545 234 M N -0.503 119.101 119.600 0.006 0.000 2.388 234 M HA 0.250 4.738 4.480 0.013 0.000 0.265 234 M C 2.016 178.319 176.300 0.006 0.000 1.088 234 M CA 0.954 56.258 55.300 0.007 0.000 1.134 234 M CB -0.090 32.512 32.600 0.004 0.000 1.384 234 M HN -0.047 nan 8.290 nan 0.000 0.447 235 V N 1.372 121.289 119.914 0.005 0.000 2.599 235 V HA 0.110 4.238 4.120 0.013 0.000 0.245 235 V C 1.285 177.389 176.094 0.018 0.000 1.046 235 V CA 0.978 63.279 62.300 0.003 0.000 1.065 235 V CB 0.109 31.928 31.823 -0.006 0.000 0.703 235 V HN 0.443 nan 8.190 nan 0.000 0.464 236 I N 0.847 121.433 120.570 0.026 0.000 2.555 236 I HA 0.239 4.417 4.170 0.013 0.000 0.275 236 I C -1.926 174.209 176.117 0.031 0.000 1.082 236 I CA -1.595 59.733 61.300 0.047 0.000 1.167 236 I CB 1.647 39.685 38.000 0.063 0.000 1.312 236 I HN 0.101 nan 8.210 nan 0.000 0.493 237 P HA -0.201 nan 4.420 nan 0.000 0.217 237 P C 1.605 178.916 177.300 0.019 0.000 1.148 237 P CA 1.355 64.468 63.100 0.021 0.000 0.828 237 P CB 0.147 31.859 31.700 0.021 0.000 0.783 238 S N -1.778 113.934 115.700 0.020 0.000 2.474 238 S HA -0.102 4.376 4.470 0.013 0.000 0.235 238 S C 1.606 176.217 174.600 0.018 0.000 0.997 238 S CA 1.558 59.768 58.200 0.018 0.000 0.949 238 S CB -1.722 61.488 63.200 0.016 0.000 0.766 238 S HN 0.307 nan 8.310 nan 0.000 0.517 239 T N -2.226 112.338 114.554 0.017 0.000 3.105 239 T HA 0.262 4.620 4.350 0.013 0.000 0.253 239 T C 0.331 175.039 174.700 0.013 0.000 1.047 239 T CA -0.421 61.687 62.100 0.014 0.000 0.944 239 T CB -0.180 68.691 68.868 0.005 0.000 1.016 239 T HN 0.231 nan 8.240 nan 0.000 0.544 240 Q N 1.427 121.235 119.800 0.014 0.000 2.289 240 Q HA 0.461 4.808 4.340 0.013 0.000 0.273 240 Q C 1.402 177.410 176.000 0.013 0.000 1.029 240 Q CA 1.323 57.133 55.803 0.012 0.000 0.896 240 Q CB -0.006 28.739 28.738 0.012 0.000 1.182 240 Q HN 0.555 nan 8.270 nan 0.000 0.385 241 G N 3.904 112.711 108.800 0.012 0.000 2.205 241 G HA2 -0.328 3.640 3.960 0.013 0.000 0.261 241 G HA3 -0.328 3.640 3.960 0.013 0.000 0.261 241 G C 0.727 175.637 174.900 0.017 0.000 0.980 241 G CA 0.549 45.656 45.100 0.013 0.000 0.632 241 G HN 0.617 nan 8.290 nan 0.000 0.533 242 K N -0.642 119.770 120.400 0.019 0.000 2.352 242 K HA 0.453 4.780 4.320 0.013 0.000 0.194 242 K C 0.590 177.206 176.600 0.027 0.000 1.038 242 K CA 0.365 56.669 56.287 0.027 0.000 1.023 242 K CB 0.424 32.943 32.500 0.031 0.000 0.840 242 K HN 0.386 nan 8.250 nan 0.000 0.519 243 L N 0.140 121.373 121.223 0.017 0.000 2.410 243 L HA 0.394 4.741 4.340 0.013 0.000 0.270 243 L C -0.346 176.529 176.870 0.007 0.000 0.983 243 L CA -0.626 54.221 54.840 0.013 0.000 0.822 243 L CB 2.257 44.318 42.059 0.003 0.000 1.285 243 L HN -0.169 nan 8.230 nan 0.000 0.409 244 T N 0.796 115.355 114.554 0.008 0.000 2.681 244 T HA 0.916 5.274 4.350 0.013 0.000 0.296 244 T C -0.874 173.828 174.700 0.003 0.000 1.157 244 T CA 0.067 62.167 62.100 0.001 0.000 1.025 244 T CB 2.201 71.068 68.868 -0.002 0.000 1.441 244 T HN 0.923 nan 8.240 nan 0.000 0.504 245 G N 0.469 109.266 108.800 -0.005 0.000 2.430 245 G HA2 0.569 4.537 3.960 0.013 0.000 0.300 245 G HA3 0.569 4.537 3.960 0.013 0.000 0.300 245 G C -1.446 173.439 174.900 -0.024 0.000 1.330 245 G CA -0.165 44.934 45.100 -0.001 0.000 0.813 245 G HN 1.042 nan 8.290 nan 0.000 0.487 246 M N -1.334 118.249 119.600 -0.028 0.000 2.779 246 M HA 0.886 5.374 4.480 0.013 0.000 0.277 246 M C -0.975 175.276 176.300 -0.082 0.000 1.284 246 M CA -0.916 54.325 55.300 -0.098 0.000 0.801 246 M CB 1.909 34.397 32.600 -0.186 0.000 1.712 246 M HN 0.928 nan 8.290 nan 0.000 0.453 247 S N -0.181 115.413 115.700 -0.176 0.000 2.542 247 S HA 0.830 5.308 4.470 0.013 0.000 0.293 247 S C -1.911 172.516 174.600 -0.287 0.000 1.089 247 S CA -0.579 57.568 58.200 -0.088 0.000 0.961 247 S CB 1.195 64.357 63.200 -0.062 0.000 1.062 247 S HN 0.548 nan 8.310 nan 0.000 0.483 248 F N 2.780 122.762 119.950 0.054 0.000 2.403 248 F HA 0.498 5.030 4.527 0.009 0.000 0.355 248 F C 0.590 176.438 175.800 0.080 0.000 1.119 248 F CA -0.784 57.247 58.000 0.051 0.000 1.007 248 F CB 1.514 40.537 39.000 0.040 0.000 1.194 248 F HN 0.381 nan 8.300 nan 0.000 0.443 249 R N 3.093 123.718 120.500 0.208 0.000 2.248 249 R HA 0.533 4.881 4.340 0.013 0.000 0.328 249 R C -0.622 175.806 176.300 0.214 0.000 1.067 249 R CA -0.573 55.646 56.100 0.199 0.000 0.924 249 R CB 0.909 31.291 30.300 0.136 0.000 1.013 249 R HN 0.509 nan 8.270 nan 0.000 0.454 250 V N 0.608 120.638 119.914 0.193 0.000 2.919 250 V HA 0.538 4.666 4.120 0.013 0.000 0.316 250 V C -2.524 173.675 176.094 0.176 0.000 1.077 250 V CA -3.185 59.213 62.300 0.164 0.000 0.977 250 V CB 2.129 34.017 31.823 0.108 0.000 1.039 250 V HN 0.517 nan 8.190 nan 0.000 0.441 251 P HA 0.217 nan 4.420 nan 0.000 0.238 251 P C -0.312 177.047 177.300 0.098 0.000 1.729 251 P CA 0.496 63.793 63.100 0.328 0.000 1.055 251 P CB -0.732 31.117 31.700 0.247 0.000 1.980 252 T N -1.876 112.533 114.554 -0.240 0.000 2.893 252 T HA 0.440 4.797 4.350 0.013 0.000 0.293 252 T C -2.334 171.811 174.700 -0.925 0.000 1.027 252 T CA -2.466 59.419 62.100 -0.358 0.000 0.988 252 T CB 2.421 71.174 68.868 -0.192 0.000 1.043 252 T HN -0.149 nan 8.240 nan 0.000 0.461 253 P HA 0.200 nan 4.420 nan 0.000 0.231 253 P C -0.235 176.876 177.300 -0.316 0.000 1.168 253 P CA 0.818 63.591 63.100 -0.545 0.000 0.779 253 P CB 0.154 31.786 31.700 -0.113 0.000 0.844 254 D N -1.907 118.331 120.400 -0.269 0.000 2.663 254 D HA 0.386 5.034 4.640 0.013 0.000 0.233 254 D C -1.607 174.598 176.300 -0.158 0.000 1.240 254 D CA -0.406 53.490 54.000 -0.173 0.000 0.774 254 D CB 1.499 42.227 40.800 -0.121 0.000 1.443 254 D HN -0.256 nan 8.370 nan 0.000 0.441 255 V N 0.869 120.684 119.914 -0.164 0.000 3.231 255 V HA 0.101 4.228 4.120 0.013 0.000 0.466 255 V C -0.506 175.424 176.094 -0.274 0.000 0.682 255 V CA 0.077 62.283 62.300 -0.158 0.000 2.006 255 V CB -0.924 30.901 31.823 0.003 0.000 2.469 255 V HN 0.689 nan 8.190 nan 0.000 0.497 256 S N 2.082 117.457 115.700 -0.541 0.000 2.732 256 S HA 0.942 5.420 4.470 0.013 0.000 0.293 256 S C -0.625 173.671 174.600 -0.507 0.000 1.159 256 S CA -0.311 57.502 58.200 -0.646 0.000 0.847 256 S CB 2.534 65.042 63.200 -1.154 0.000 1.169 256 S HN 1.914 nan 8.310 nan 0.000 0.501 257 V N 1.178 120.894 119.914 -0.329 0.000 2.777 257 V HA 0.568 4.696 4.120 0.013 0.000 0.306 257 V C -1.420 174.619 176.094 -0.090 0.000 1.112 257 V CA -0.520 61.552 62.300 -0.380 0.000 0.917 257 V CB 1.769 32.864 31.823 -1.213 0.000 1.018 257 V HN 0.702 nan 8.190 nan 0.000 0.426 258 V N 5.476 125.381 119.914 -0.015 0.000 2.461 258 V HA 0.367 4.495 4.120 0.013 0.000 0.275 258 V C -0.129 175.911 176.094 -0.090 0.000 1.047 258 V CA -0.051 62.238 62.300 -0.019 0.000 0.955 258 V CB 1.485 33.278 31.823 -0.050 0.000 0.988 258 V HN 0.939 nan 8.190 nan 0.000 0.471 259 D N 5.033 125.406 120.400 -0.045 0.000 2.473 259 D HA 0.317 4.965 4.640 0.013 0.000 0.226 259 D C -0.768 175.541 176.300 0.015 0.000 1.089 259 D CA -0.384 53.598 54.000 -0.031 0.000 0.883 259 D CB 1.184 41.969 40.800 -0.026 0.000 1.029 259 D HN 0.357 nan 8.370 nan 0.000 0.517 260 L N 3.333 124.573 121.223 0.029 0.000 2.272 260 L HA 0.540 4.888 4.340 0.013 0.000 0.289 260 L C -0.674 176.261 176.870 0.108 0.000 1.032 260 L CA -0.064 54.810 54.840 0.057 0.000 0.810 260 L CB 1.683 43.761 42.059 0.033 0.000 1.205 260 L HN 0.150 nan 8.230 nan 0.000 0.422 261 T N 6.799 121.390 114.554 0.061 0.000 2.756 261 T HA 0.615 4.972 4.350 0.013 0.000 0.290 261 T C -0.723 173.945 174.700 -0.053 0.000 0.985 261 T CA -0.066 62.003 62.100 -0.052 0.000 0.955 261 T CB 0.280 69.075 68.868 -0.123 0.000 0.930 261 T HN 0.472 nan 8.240 nan 0.000 0.451 262 F N 0.220 119.999 119.950 -0.286 0.000 2.629 262 F HA 0.818 5.353 4.527 0.013 0.000 0.316 262 F C -0.429 175.211 175.800 -0.267 0.000 1.081 262 F CA -1.254 56.615 58.000 -0.217 0.000 0.954 262 F CB 1.046 39.997 39.000 -0.082 0.000 1.337 262 F HN 0.406 nan 8.300 nan 0.000 0.474 263 T N 0.812 115.243 114.554 -0.205 0.000 2.770 263 T HA 0.800 5.158 4.350 0.013 0.000 0.283 263 T C -0.120 174.668 174.700 0.147 0.000 0.988 263 T CA -0.419 61.566 62.100 -0.191 0.000 0.957 263 T CB 0.940 69.784 68.868 -0.040 0.000 0.930 263 T HN 1.086 nan 8.240 nan 0.000 0.443 264 A N 2.517 125.429 122.820 0.152 0.000 2.425 264 A HA 0.644 4.972 4.320 0.013 0.000 0.242 264 A C 1.478 179.217 177.584 0.259 0.000 1.077 264 A CA -0.256 52.041 52.037 0.433 0.000 0.781 264 A CB -0.251 19.053 19.000 0.507 0.000 1.020 264 A HN 1.385 nan 8.150 nan 0.000 0.494 265 A N 1.627 124.588 122.820 0.235 0.000 2.278 265 A HA 0.394 4.722 4.320 0.013 0.000 0.212 265 A C 0.791 178.442 177.584 0.112 0.000 1.213 265 A CA 0.557 52.679 52.037 0.141 0.000 0.840 265 A CB -0.382 18.683 19.000 0.108 0.000 0.866 265 A HN 0.906 nan 8.150 nan 0.000 0.489 266 R N -1.649 118.936 120.500 0.141 0.000 2.692 266 R HA 0.427 4.775 4.340 0.013 0.000 0.269 266 R C -2.107 174.284 176.300 0.150 0.000 1.030 266 R CA -1.049 55.114 56.100 0.105 0.000 0.882 266 R CB 0.231 30.563 30.300 0.054 0.000 1.250 266 R HN -0.088 nan 8.270 nan 0.000 0.465 267 D N 0.950 121.420 120.400 0.117 0.000 2.493 267 D HA 0.208 4.856 4.640 0.013 0.000 0.240 267 D C -0.129 176.278 176.300 0.179 0.000 1.142 267 D CA 1.050 55.137 54.000 0.144 0.000 0.872 267 D CB 1.353 42.209 40.800 0.094 0.000 1.173 267 D HN 0.564 nan 8.370 nan 0.000 0.467 268 T N -0.505 114.213 114.554 0.274 0.000 2.606 268 T HA 0.649 5.006 4.350 0.013 0.000 0.289 268 T C -1.512 173.364 174.700 0.292 0.000 1.113 268 T CA -0.279 61.978 62.100 0.262 0.000 1.106 268 T CB 0.704 69.788 68.868 0.360 0.000 1.611 268 T HN 0.406 nan 8.240 nan 0.000 0.471 269 S N -0.264 115.509 115.700 0.123 0.000 2.565 269 S HA 0.516 4.994 4.470 0.013 0.000 0.269 269 S C 0.424 174.866 174.600 -0.264 0.000 1.153 269 S CA -0.534 57.728 58.200 0.104 0.000 0.835 269 S CB 1.052 64.331 63.200 0.131 0.000 1.122 269 S HN 0.644 nan 8.310 nan 0.000 0.462 270 I N 1.482 121.958 120.570 -0.156 0.000 2.454 270 I HA -0.066 4.112 4.170 0.013 0.000 0.254 270 I C 2.266 178.315 176.117 -0.114 0.000 1.156 270 I CA 1.714 62.878 61.300 -0.225 0.000 1.433 270 I CB -0.517 37.526 38.000 0.072 0.000 1.082 270 I HN 0.795 nan 8.210 nan 0.000 0.432 271 Q N 0.171 119.955 119.800 -0.028 0.000 2.119 271 Q HA -0.185 4.163 4.340 0.013 0.000 0.201 271 Q C 2.174 178.164 176.000 -0.017 0.000 0.972 271 Q CA 1.724 57.527 55.803 -0.001 0.000 0.847 271 Q CB -0.228 28.528 28.738 0.031 0.000 0.903 271 Q HN 0.540 nan 8.270 nan 0.000 0.433 272 E N -0.095 120.103 120.200 -0.003 0.000 2.028 272 E HA -0.153 4.205 4.350 0.013 0.000 0.191 272 E C 1.928 178.528 176.600 0.001 0.000 0.988 272 E CA 0.999 57.456 56.400 0.094 0.000 0.799 272 E CB -0.115 29.735 29.700 0.250 0.000 0.755 272 E HN 0.331 nan 8.360 nan 0.000 0.447 273 I N 1.177 121.556 120.570 -0.318 0.000 2.163 273 I HA -0.289 3.889 4.170 0.013 0.000 0.243 273 I C 2.328 178.165 176.117 -0.467 0.000 1.085 273 I CA 1.443 62.308 61.300 -0.726 0.000 1.347 273 I CB -0.289 37.251 38.000 -0.766 0.000 1.044 273 I HN 0.122 nan 8.210 nan 0.000 0.408 274 D N 1.021 121.263 120.400 -0.264 0.000 2.103 274 D HA -0.245 4.403 4.640 0.013 0.000 0.190 274 D C 2.165 178.366 176.300 -0.165 0.000 0.997 274 D CA 1.939 55.862 54.000 -0.128 0.000 0.833 274 D CB -0.023 40.809 40.800 0.053 0.000 0.961 274 D HN 0.310 nan 8.370 nan 0.000 0.447 275 A N 0.178 122.935 122.820 -0.104 0.000 1.940 275 A HA 0.015 4.342 4.320 0.013 0.000 0.219 275 A C 2.344 179.872 177.584 -0.093 0.000 1.176 275 A CA 2.259 54.247 52.037 -0.083 0.000 0.631 275 A CB -1.032 17.957 19.000 -0.019 0.000 0.814 275 A HN 0.372 nan 8.150 nan 0.000 0.446 276 A N -0.430 122.345 122.820 -0.075 0.000 1.930 276 A HA 0.048 4.376 4.320 0.013 0.000 0.217 276 A C 2.129 179.632 177.584 -0.135 0.000 1.175 276 A CA 1.398 53.430 52.037 -0.008 0.000 0.627 276 A CB -0.491 18.610 19.000 0.168 0.000 0.815 276 A HN 0.462 nan 8.150 nan 0.000 0.443 277 L N -0.809 120.234 121.223 -0.301 0.000 2.109 277 L HA -0.128 4.220 4.340 0.013 0.000 0.207 277 L C 2.498 179.198 176.870 -0.282 0.000 1.086 277 L CA 1.367 55.987 54.840 -0.367 0.000 0.760 277 L CB -0.360 41.263 42.059 -0.728 0.000 0.910 277 L HN 0.293 nan 8.230 nan 0.000 0.437 278 K N -0.116 120.077 120.400 -0.346 0.000 2.026 278 K HA -0.207 4.120 4.320 0.013 0.000 0.208 278 K C 2.267 178.749 176.600 -0.198 0.000 1.048 278 K CA 1.368 57.373 56.287 -0.469 0.000 0.929 278 K CB -0.192 31.930 32.500 -0.630 0.000 0.713 278 K HN 0.128 nan 8.250 nan 0.000 0.439 279 R N 0.721 121.137 120.500 -0.139 0.000 2.082 279 R HA -0.182 4.166 4.340 0.013 0.000 0.234 279 R C 2.352 178.574 176.300 -0.130 0.000 1.136 279 R CA 1.645 57.703 56.100 -0.069 0.000 0.935 279 R CB -0.396 29.894 30.300 -0.016 0.000 0.842 279 R HN 0.244 nan 8.270 nan 0.000 0.430 280 A N 0.197 122.875 122.820 -0.237 0.000 1.884 280 A HA -0.292 4.035 4.320 0.013 0.000 0.219 280 A C 2.176 179.495 177.584 -0.440 0.000 1.197 280 A CA 2.372 54.027 52.037 -0.637 0.000 0.637 280 A CB -1.289 17.373 19.000 -0.563 0.000 0.827 280 A HN 0.564 nan 8.150 nan 0.000 0.450 281 S N -0.057 115.528 115.700 -0.191 0.000 2.378 281 S HA -0.297 4.181 4.470 0.013 0.000 0.229 281 S C 1.905 176.511 174.600 0.009 0.000 1.052 281 S CA 2.200 60.392 58.200 -0.014 0.000 1.084 281 S CB -0.466 62.855 63.200 0.202 0.000 0.950 281 S HN 0.620 nan 8.310 nan 0.000 0.440 282 K N 0.516 120.935 120.400 0.032 0.000 2.442 282 K HA 0.001 4.329 4.320 0.013 0.000 0.198 282 K C 1.762 178.369 176.600 0.012 0.000 1.042 282 K CA 1.297 57.614 56.287 0.050 0.000 0.958 282 K CB -0.052 32.490 32.500 0.070 0.000 0.766 282 K HN 0.787 nan 8.250 nan 0.000 0.474 283 T N -2.322 112.203 114.554 -0.048 0.000 2.964 283 T HA -0.034 4.324 4.350 0.013 0.000 0.161 283 T C 1.583 176.297 174.700 0.024 0.000 0.859 283 T CA -0.289 61.816 62.100 0.008 0.000 1.015 283 T CB -0.731 68.184 68.868 0.078 0.000 2.138 283 T HN 0.199 nan 8.240 nan 0.000 0.367 284 Y N 0.661 120.999 120.300 0.063 0.000 2.546 284 Y HA 0.513 5.070 4.550 0.013 0.000 0.287 284 Y C 1.762 177.715 175.900 0.089 0.000 1.158 284 Y CA -0.185 57.961 58.100 0.078 0.000 1.307 284 Y CB -0.333 38.177 38.460 0.084 0.000 1.036 284 Y HN 0.053 nan 8.280 nan 0.000 0.532 285 M N 0.919 120.387 119.600 -0.220 0.000 2.356 285 M HA 0.177 4.665 4.480 0.013 0.000 0.262 285 M C 0.211 176.484 176.300 -0.045 0.000 1.097 285 M CA -0.283 54.958 55.300 -0.097 0.000 0.991 285 M CB -0.339 32.151 32.600 -0.183 0.000 1.450 285 M HN 0.124 nan 8.290 nan 0.000 0.495 286 K N 0.988 121.372 120.400 -0.027 0.000 2.511 286 K HA 0.161 4.489 4.320 0.013 0.000 0.280 286 K C 1.202 177.801 176.600 -0.002 0.000 1.008 286 K CA 1.330 57.616 56.287 -0.002 0.000 1.050 286 K CB 0.253 32.762 32.500 0.015 0.000 0.889 286 K HN 0.547 nan 8.250 nan 0.000 0.484 287 G N 3.694 112.492 108.800 -0.004 0.000 2.253 287 G HA2 -0.251 3.717 3.960 0.013 0.000 0.251 287 G HA3 -0.251 3.717 3.960 0.013 0.000 0.251 287 G C 0.624 175.512 174.900 -0.021 0.000 0.998 287 G CA 0.296 45.385 45.100 -0.018 0.000 0.621 287 G HN 0.541 nan 8.290 nan 0.000 0.524 288 I N -0.471 120.090 120.570 -0.014 0.000 3.196 288 I HA 0.405 4.582 4.170 0.013 0.000 0.248 288 I C 1.097 177.225 176.117 0.019 0.000 1.105 288 I CA 0.253 61.544 61.300 -0.015 0.000 1.482 288 I CB -0.885 37.096 38.000 -0.031 0.000 1.400 288 I HN 0.238 nan 8.210 nan 0.000 0.464 289 L N 1.705 122.940 121.223 0.021 0.000 2.265 289 L HA 0.668 5.015 4.340 0.013 0.000 0.288 289 L C 0.108 177.036 176.870 0.096 0.000 1.058 289 L CA 0.140 55.013 54.840 0.054 0.000 0.809 289 L CB 0.833 42.904 42.059 0.020 0.000 1.179 289 L HN 0.167 nan 8.230 nan 0.000 0.429 290 G N 3.575 112.465 108.800 0.150 0.000 2.735 290 G HA2 0.619 4.587 3.960 0.013 0.000 0.301 290 G HA3 0.619 4.587 3.960 0.013 0.000 0.301 290 G C -1.781 173.314 174.900 0.325 0.000 1.279 290 G CA -0.350 44.854 45.100 0.174 0.000 1.019 290 G HN 0.759 nan 8.290 nan 0.000 0.497 291 Y N -2.398 117.994 120.300 0.152 0.000 2.638 291 Y HA 0.798 5.355 4.550 0.013 0.000 0.335 291 Y C -0.646 175.329 175.900 0.126 0.000 1.155 291 Y CA -1.252 56.962 58.100 0.190 0.000 1.046 291 Y CB 1.613 40.238 38.460 0.276 0.000 1.303 291 Y HN 0.712 nan 8.280 nan 0.000 0.460 292 T N 0.843 115.487 114.554 0.150 0.000 2.907 292 T HA 0.420 4.777 4.350 0.013 0.000 0.292 292 T C -0.929 173.862 174.700 0.152 0.000 1.043 292 T CA -0.249 61.868 62.100 0.029 0.000 1.003 292 T CB 1.094 69.991 68.868 0.049 0.000 1.084 292 T HN 0.894 nan 8.240 nan 0.000 0.483 293 D N 1.243 121.699 120.400 0.094 0.000 2.563 293 D HA 0.222 4.870 4.640 0.013 0.000 0.237 293 D C 0.210 176.529 176.300 0.033 0.000 1.282 293 D CA -0.291 53.765 54.000 0.095 0.000 0.816 293 D CB 0.250 41.140 40.800 0.151 0.000 1.066 293 D HN 0.584 nan 8.370 nan 0.000 0.501 294 E N 0.372 120.569 120.200 -0.005 0.000 2.254 294 E HA 0.247 4.605 4.350 0.013 0.000 0.261 294 E C -0.080 176.503 176.600 -0.028 0.000 1.051 294 E CA -0.761 55.617 56.400 -0.038 0.000 0.902 294 E CB 1.011 30.655 29.700 -0.093 0.000 1.168 294 E HN -0.034 nan 8.360 nan 0.000 0.423 295 E N 1.627 121.801 120.200 -0.043 0.000 2.261 295 E HA 0.145 4.503 4.350 0.013 0.000 0.308 295 E C -0.481 176.080 176.600 -0.065 0.000 1.400 295 E CA 0.039 56.425 56.400 -0.024 0.000 1.542 295 E CB -0.455 29.233 29.700 -0.019 0.000 1.369 295 E HN 0.285 nan 8.360 nan 0.000 0.493 296 L N 1.115 122.284 121.223 -0.089 0.000 2.334 296 L HA 0.389 4.737 4.340 0.013 0.000 0.277 296 L C 0.695 177.448 176.870 -0.194 0.000 1.075 296 L CA -0.922 53.769 54.840 -0.248 0.000 0.804 296 L CB 1.117 42.865 42.059 -0.519 0.000 1.174 296 L HN 0.008 nan 8.230 nan 0.000 0.438 297 V N -1.035 118.718 119.914 -0.268 0.000 3.234 297 V HA 0.421 4.549 4.120 0.013 0.000 0.317 297 V C 1.033 176.915 176.094 -0.354 0.000 1.147 297 V CA -0.037 62.143 62.300 -0.199 0.000 1.037 297 V CB 1.485 33.265 31.823 -0.073 0.000 1.148 297 V HN 0.884 nan 8.190 nan 0.000 0.455 298 S N 0.468 116.044 115.700 -0.207 0.000 2.399 298 S HA -0.115 4.363 4.470 0.013 0.000 0.231 298 S C 1.893 176.462 174.600 -0.052 0.000 1.022 298 S CA 1.313 59.460 58.200 -0.089 0.000 0.983 298 S CB -0.938 62.379 63.200 0.194 0.000 0.803 298 S HN 1.647 nan 8.310 nan 0.000 0.480 299 A N 2.265 125.012 122.820 -0.121 0.000 2.070 299 A HA -0.099 4.228 4.320 0.013 0.000 0.220 299 A C 1.757 179.203 177.584 -0.229 0.000 1.159 299 A CA 1.504 53.452 52.037 -0.148 0.000 0.656 299 A CB -0.618 18.300 19.000 -0.136 0.000 0.800 299 A HN 0.515 nan 8.150 nan 0.000 0.453 300 D N -1.091 119.083 120.400 -0.377 0.000 2.348 300 D HA -0.027 4.621 4.640 0.013 0.000 0.216 300 D C 0.747 176.630 176.300 -0.695 0.000 0.970 300 D CA 0.798 54.452 54.000 -0.577 0.000 0.889 300 D CB -0.224 40.108 40.800 -0.780 0.000 0.912 300 D HN 0.601 nan 8.370 nan 0.000 0.524 301 F N 0.394 120.177 119.950 -0.280 0.000 2.695 301 F HA 0.260 4.795 4.527 0.013 0.000 0.303 301 F C 1.105 176.832 175.800 -0.121 0.000 1.091 301 F CA -0.452 57.432 58.000 -0.194 0.000 1.300 301 F CB 0.152 39.039 39.000 -0.188 0.000 1.071 301 F HN -0.256 nan 8.300 nan 0.000 0.578 302 I N 2.404 122.948 120.570 -0.044 0.000 2.741 302 I HA -0.149 4.029 4.170 0.013 0.000 0.288 302 I C 0.271 176.281 176.117 -0.178 0.000 1.192 302 I CA 0.538 61.784 61.300 -0.090 0.000 1.426 302 I CB 0.010 37.905 38.000 -0.176 0.000 1.367 302 I HN 0.361 nan 8.210 nan 0.000 0.563 303 N N 2.697 121.228 118.700 -0.282 0.000 2.878 303 N HA -0.192 4.556 4.740 0.013 0.000 0.247 303 N C -0.039 175.316 175.510 -0.258 0.000 1.021 303 N CA 0.674 53.215 53.050 -0.847 0.000 0.873 303 N CB -1.352 36.657 38.487 -0.796 0.000 1.128 303 N HN 0.659 nan 8.380 nan 0.000 0.571 304 D N 1.441 121.866 120.400 0.042 0.000 2.383 304 D HA 0.073 4.721 4.640 0.013 0.000 0.252 304 D C 1.075 177.590 176.300 0.359 0.000 1.166 304 D CA 0.064 54.168 54.000 0.174 0.000 0.879 304 D CB 0.255 41.184 40.800 0.216 0.000 1.164 304 D HN 0.487 nan 8.370 nan 0.000 0.462 305 N N 2.646 121.468 118.700 0.202 0.000 2.280 305 N HA -0.000 4.747 4.740 0.013 0.000 0.192 305 N C 0.186 175.682 175.510 -0.022 0.000 1.109 305 N CA -0.536 52.497 53.050 -0.027 0.000 0.855 305 N CB 0.632 38.679 38.487 -0.734 0.000 0.974 305 N HN 0.014 nan 8.380 nan 0.000 0.482 306 R N 0.580 121.119 120.500 0.065 0.000 2.637 306 R HA 0.218 4.565 4.340 0.013 0.000 0.269 306 R C 1.137 177.507 176.300 0.117 0.000 1.089 306 R CA -0.108 56.035 56.100 0.071 0.000 1.177 306 R CB 0.634 30.988 30.300 0.090 0.000 1.091 306 R HN -0.026 nan 8.270 nan 0.000 0.540 307 S N -0.785 114.964 115.700 0.081 0.000 2.395 307 S HA 0.015 4.492 4.470 0.013 0.000 0.225 307 S C 0.293 174.952 174.600 0.098 0.000 1.027 307 S CA 0.768 59.017 58.200 0.082 0.000 0.965 307 S CB 0.189 63.401 63.200 0.019 0.000 0.812 307 S HN 0.494 nan 8.310 nan 0.000 0.482 308 S N 0.803 116.566 115.700 0.105 0.000 2.614 308 S HA 0.525 5.003 4.470 0.013 0.000 0.275 308 S C -1.604 173.100 174.600 0.173 0.000 1.161 308 S CA -0.685 57.583 58.200 0.112 0.000 0.969 308 S CB 0.484 63.714 63.200 0.050 0.000 1.059 308 S HN 0.110 nan 8.310 nan 0.000 0.482 309 I N 5.524 126.225 120.570 0.218 0.000 2.460 309 I HA 0.223 4.401 4.170 0.013 0.000 0.277 309 I C -0.259 176.053 176.117 0.325 0.000 1.057 309 I CA -0.702 60.765 61.300 0.278 0.000 1.179 309 I CB 0.048 38.253 38.000 0.342 0.000 1.329 309 I HN 0.748 nan 8.210 nan 0.000 0.478 310 Y N 5.498 125.926 120.300 0.214 0.000 2.721 310 Y HA -0.014 4.543 4.550 0.013 0.000 0.329 310 Y C 0.458 176.528 175.900 0.283 0.000 1.211 310 Y CA 0.327 58.542 58.100 0.191 0.000 1.512 310 Y CB 0.316 38.854 38.460 0.130 0.000 1.249 310 Y HN 0.506 nan 8.280 nan 0.000 0.549 311 D N 4.759 124.975 120.400 -0.306 0.000 2.479 311 D HA 0.069 4.716 4.640 0.013 0.000 0.218 311 D C 0.795 176.724 176.300 -0.619 0.000 1.131 311 D CA 0.243 54.129 54.000 -0.189 0.000 0.916 311 D CB 1.143 42.068 40.800 0.209 0.000 1.022 311 D HN 0.760 nan 8.370 nan 0.000 0.515 312 S N 3.748 119.082 115.700 -0.610 0.000 2.348 312 S HA -0.145 4.333 4.470 0.013 0.000 0.221 312 S C 1.791 176.308 174.600 -0.138 0.000 1.033 312 S CA 0.983 58.906 58.200 -0.461 0.000 1.010 312 S CB 0.108 63.259 63.200 -0.083 0.000 0.891 312 S HN 0.395 nan 8.310 nan 0.000 0.442 313 K N 1.265 121.640 120.400 -0.041 0.000 2.009 313 K HA -0.036 4.291 4.320 0.013 0.000 0.210 313 K C 2.373 178.988 176.600 0.026 0.000 1.049 313 K CA 1.392 57.688 56.287 0.015 0.000 0.929 313 K CB -1.021 31.501 32.500 0.036 0.000 0.714 313 K HN 0.462 nan 8.250 nan 0.000 0.440 314 A N 0.885 123.725 122.820 0.033 0.000 1.972 314 A HA -0.135 4.192 4.320 0.013 0.000 0.219 314 A C 2.331 179.939 177.584 0.039 0.000 1.169 314 A CA 2.123 54.190 52.037 0.050 0.000 0.635 314 A CB -0.747 18.301 19.000 0.080 0.000 0.810 314 A HN 0.336 nan 8.150 nan 0.000 0.446 315 T N 0.320 114.887 114.554 0.021 0.000 2.698 315 T HA -0.018 4.339 4.350 0.013 0.000 0.260 315 T C 1.849 176.613 174.700 0.107 0.000 1.044 315 T CA 1.285 63.442 62.100 0.096 0.000 1.149 315 T CB -0.423 68.567 68.868 0.204 0.000 0.864 315 T HN 0.342 nan 8.240 nan 0.000 0.419 316 L N 0.916 122.193 121.223 0.090 0.000 2.081 316 L HA -0.206 4.142 4.340 0.013 0.000 0.212 316 L C 2.728 179.644 176.870 0.076 0.000 1.080 316 L CA 1.540 56.432 54.840 0.087 0.000 0.754 316 L CB -0.567 41.534 42.059 0.071 0.000 0.893 316 L HN 0.362 nan 8.230 nan 0.000 0.433 317 Q N -0.697 119.141 119.800 0.062 0.000 2.432 317 Q HA -0.014 4.334 4.340 0.013 0.000 0.205 317 Q C 0.576 176.610 176.000 0.057 0.000 0.945 317 Q CA 0.500 56.336 55.803 0.054 0.000 0.924 317 Q CB 0.261 29.026 28.738 0.046 0.000 1.016 317 Q HN 0.486 nan 8.270 nan 0.000 0.503 318 N N 0.260 119.001 118.700 0.068 0.000 2.365 318 N HA 0.144 4.892 4.740 0.013 0.000 0.257 318 N C -0.855 174.706 175.510 0.085 0.000 1.287 318 N CA 0.026 53.115 53.050 0.065 0.000 0.882 318 N CB 0.668 39.187 38.487 0.054 0.000 1.250 318 N HN 0.111 nan 8.380 nan 0.000 0.507 319 N N 0.631 119.393 118.700 0.103 0.000 2.384 319 N HA 0.389 5.137 4.740 0.013 0.000 0.301 319 N C -0.224 175.343 175.510 0.096 0.000 1.133 319 N CA -0.492 52.637 53.050 0.132 0.000 0.853 319 N CB 2.219 40.834 38.487 0.213 0.000 1.241 319 N HN -0.021 nan 8.380 nan 0.000 0.502 320 L N 2.465 123.730 121.223 0.069 0.000 2.499 320 L HA 0.159 4.507 4.340 0.013 0.000 0.273 320 L C -1.864 175.032 176.870 0.044 0.000 1.195 320 L CA -1.141 53.715 54.840 0.027 0.000 0.882 320 L CB -0.147 41.895 42.059 -0.028 0.000 1.133 320 L HN 0.271 nan 8.230 nan 0.000 0.483 321 P HA -0.014 nan 4.420 nan 0.000 0.265 321 P C -0.186 177.138 177.300 0.040 0.000 1.193 321 P CA -0.065 63.061 63.100 0.043 0.000 0.765 321 P CB 0.385 32.102 31.700 0.027 0.000 0.823 322 K N -1.178 119.260 120.400 0.063 0.000 3.349 322 K HA -0.233 4.095 4.320 0.013 0.000 0.310 322 K C 0.383 177.021 176.600 0.064 0.000 1.267 322 K CA 1.024 57.349 56.287 0.064 0.000 0.920 322 K CB -1.527 30.995 32.500 0.038 0.000 1.240 322 K HN 0.634 nan 8.250 nan 0.000 0.453 323 E N 1.111 121.346 120.200 0.059 0.000 2.383 323 E HA 0.109 4.467 4.350 0.013 0.000 0.264 323 E C 0.930 177.555 176.600 0.041 0.000 1.050 323 E CA 0.261 56.637 56.400 -0.040 0.000 0.896 323 E CB 0.638 30.233 29.700 -0.174 0.000 0.982 323 E HN 0.176 nan 8.360 nan 0.000 0.424 324 R N 2.629 123.098 120.500 -0.053 0.000 2.369 324 R HA 0.264 4.611 4.340 0.013 0.000 0.210 324 R C 1.088 177.476 176.300 0.146 0.000 0.881 324 R CA -0.145 56.052 56.100 0.162 0.000 1.031 324 R CB 0.515 30.877 30.300 0.103 0.000 1.184 324 R HN 0.339 nan 8.270 nan 0.000 0.581 325 R N -0.777 119.566 120.500 -0.263 0.000 2.350 325 R HA 0.209 4.557 4.340 0.013 0.000 0.199 325 R C -0.175 175.786 176.300 -0.565 0.000 0.876 325 R CA 0.219 56.213 56.100 -0.176 0.000 1.062 325 R CB 0.188 30.462 30.300 -0.043 0.000 1.263 325 R HN -0.049 nan 8.270 nan 0.000 0.641 326 F N 1.674 121.022 119.950 -1.003 0.000 2.361 326 F HA 0.463 4.997 4.527 0.012 0.000 0.364 326 F C -1.051 174.143 175.800 -1.010 0.000 1.120 326 F CA -0.705 56.830 58.000 -0.774 0.000 1.102 326 F CB 0.415 39.152 39.000 -0.437 0.000 1.183 326 F HN -0.248 nan 8.300 nan 0.000 0.476 327 F N 4.488 124.039 119.950 -0.666 0.000 2.576 327 F HA 0.419 4.954 4.527 0.013 0.000 0.313 327 F C -0.569 175.046 175.800 -0.309 0.000 1.078 327 F CA -1.160 56.569 58.000 -0.451 0.000 0.921 327 F CB 2.027 40.676 39.000 -0.584 0.000 1.232 327 F HN 0.227 nan 8.300 nan 0.000 0.459 328 K N 3.608 124.095 120.400 0.144 0.000 2.244 328 K HA 0.776 5.103 4.320 0.013 0.000 0.260 328 K C -1.611 175.109 176.600 0.200 0.000 0.951 328 K CA -0.299 56.072 56.287 0.140 0.000 0.826 328 K CB 1.143 33.701 32.500 0.097 0.000 1.108 328 K HN 0.744 nan 8.250 nan 0.000 0.433 329 I N 3.834 124.522 120.570 0.196 0.000 2.465 329 I HA 0.267 4.445 4.170 0.013 0.000 0.291 329 I C -0.878 175.311 176.117 0.120 0.000 1.014 329 I CA -1.245 60.170 61.300 0.192 0.000 1.093 329 I CB 2.251 40.329 38.000 0.130 0.000 1.267 329 I HN 0.301 nan 8.210 nan 0.000 0.431 330 V N 4.553 124.543 119.914 0.128 0.000 2.384 330 V HA 0.460 4.588 4.120 0.013 0.000 0.287 330 V C -0.197 175.886 176.094 -0.018 0.000 1.020 330 V CA -0.297 61.983 62.300 -0.035 0.000 0.850 330 V CB 1.505 33.265 31.823 -0.106 0.000 0.987 330 V HN 0.743 nan 8.190 nan 0.000 0.436 331 S N 4.415 120.047 115.700 -0.114 0.000 2.672 331 S HA 0.595 5.072 4.470 0.013 0.000 0.291 331 S C -1.088 173.438 174.600 -0.123 0.000 1.145 331 S CA -0.629 57.557 58.200 -0.024 0.000 1.013 331 S CB 0.640 63.890 63.200 0.083 0.000 1.017 331 S HN 0.543 nan 8.310 nan 0.000 0.487 332 W N 3.949 125.135 121.300 -0.189 0.000 2.183 332 W HA 0.560 5.228 4.660 0.014 0.000 0.348 332 W C -0.247 176.277 176.519 0.008 0.000 1.257 332 W CA -0.091 57.055 57.345 -0.332 0.000 1.324 332 W CB 0.440 29.140 29.460 -1.266 0.000 1.144 332 W HN 0.647 nan 8.180 nan 0.000 0.622 333 Y N -1.086 119.238 120.300 0.041 0.000 2.480 333 Y HA 0.255 4.813 4.550 0.012 0.000 0.329 333 Y C -1.050 174.915 175.900 0.108 0.000 1.127 333 Y CA -2.498 55.648 58.100 0.078 0.000 1.037 333 Y CB 0.384 38.878 38.460 0.056 0.000 1.320 333 Y HN 0.337 nan 8.280 nan 0.000 0.446 334 D N 3.804 124.327 120.400 0.206 0.000 2.359 334 D HA 0.021 4.669 4.640 0.013 0.000 0.250 334 D C 0.786 177.213 176.300 0.212 0.000 1.264 334 D CA 0.235 54.339 54.000 0.173 0.000 0.911 334 D CB 0.519 41.507 40.800 0.313 0.000 1.056 334 D HN 0.820 nan 8.370 nan 0.000 0.499 335 N N 3.365 122.068 118.700 0.004 0.000 2.272 335 N HA -0.204 4.543 4.740 0.013 0.000 0.185 335 N C 0.907 176.547 175.510 0.217 0.000 1.014 335 N CA 0.975 54.103 53.050 0.130 0.000 0.870 335 N CB 0.087 38.501 38.487 -0.123 0.000 0.975 335 N HN 0.557 nan 8.380 nan 0.000 0.433 336 E N -0.267 120.077 120.200 0.241 0.000 2.057 336 E HA -0.010 4.348 4.350 0.013 0.000 0.190 336 E C 1.650 178.429 176.600 0.297 0.000 0.969 336 E CA 0.273 56.838 56.400 0.275 0.000 0.812 336 E CB -0.102 29.813 29.700 0.358 0.000 0.777 336 E HN 0.384 nan 8.360 nan 0.000 0.455 337 W N 1.130 122.492 121.300 0.102 0.000 2.452 337 W HA -0.041 4.627 4.660 0.012 0.000 0.313 337 W C 2.125 178.784 176.519 0.234 0.000 1.176 337 W CA 1.528 58.923 57.345 0.084 0.000 1.350 337 W CB -0.273 29.221 29.460 0.057 0.000 1.148 337 W HN 0.125 nan 8.180 nan 0.000 0.498 338 G N -0.256 108.770 108.800 0.377 0.000 2.491 338 G HA2 -0.409 3.558 3.960 0.013 0.000 0.218 338 G HA3 -0.409 3.558 3.960 0.013 0.000 0.218 338 G C 1.323 176.324 174.900 0.168 0.000 1.180 338 G CA 1.337 46.579 45.100 0.238 0.000 0.774 338 G HN 0.414 nan 8.290 nan 0.000 0.562 339 Y N 1.681 122.039 120.300 0.096 0.000 2.207 339 Y HA -0.153 4.405 4.550 0.014 0.000 0.287 339 Y C 3.160 179.034 175.900 -0.044 0.000 1.156 339 Y CA 1.860 59.982 58.100 0.036 0.000 1.182 339 Y CB 0.010 38.513 38.460 0.072 0.000 0.979 339 Y HN 0.239 nan 8.280 nan 0.000 0.521 340 S N -0.795 114.883 115.700 -0.038 0.000 2.368 340 S HA -0.189 4.288 4.470 0.013 0.000 0.224 340 S C 1.704 176.051 174.600 -0.422 0.000 1.029 340 S CA 1.161 59.212 58.200 -0.248 0.000 0.988 340 S CB -0.487 62.510 63.200 -0.338 0.000 0.838 340 S HN 0.610 nan 8.310 nan 0.000 0.462 341 H N 1.019 119.853 119.070 -0.393 0.000 2.387 341 H HA 0.030 4.594 4.556 0.013 0.000 0.299 341 H C 2.221 177.370 175.328 -0.298 0.000 1.099 341 H CA 1.086 56.924 56.048 -0.351 0.000 1.315 341 H CB 0.024 29.591 29.762 -0.325 0.000 1.380 341 H HN 0.144 nan 8.280 nan 0.000 0.513 342 R N 0.584 120.954 120.500 -0.216 0.000 2.115 342 R HA -0.055 4.293 4.340 0.013 0.000 0.230 342 R C 2.519 178.603 176.300 -0.359 0.000 1.111 342 R CA 0.353 56.280 56.100 -0.288 0.000 0.976 342 R CB -0.888 29.218 30.300 -0.324 0.000 0.870 342 R HN 0.180 nan 8.270 nan 0.000 0.445 343 V N 0.536 120.187 119.914 -0.439 0.000 2.261 343 V HA -0.208 3.919 4.120 0.013 0.000 0.246 343 V C 2.557 178.488 176.094 -0.272 0.000 1.047 343 V CA 1.624 63.701 62.300 -0.371 0.000 1.015 343 V CB -0.549 31.076 31.823 -0.329 0.000 0.642 343 V HN -0.001 nan 8.190 nan 0.000 0.446 344 V N 0.320 120.070 119.914 -0.273 0.000 2.255 344 V HA -0.304 3.824 4.120 0.013 0.000 0.247 344 V C 2.325 178.288 176.094 -0.219 0.000 1.051 344 V CA 2.351 64.504 62.300 -0.244 0.000 1.018 344 V CB -0.854 30.803 31.823 -0.275 0.000 0.641 344 V HN 0.546 nan 8.190 nan 0.000 0.445 345 D N -0.192 120.081 120.400 -0.212 0.000 2.149 345 D HA -0.206 4.441 4.640 0.013 0.000 0.194 345 D C 1.892 178.070 176.300 -0.203 0.000 1.001 345 D CA 1.514 55.392 54.000 -0.203 0.000 0.849 345 D CB -0.402 40.261 40.800 -0.228 0.000 0.939 345 D HN 0.354 nan 8.370 nan 0.000 0.449 346 L N 0.324 121.415 121.223 -0.220 0.000 2.005 346 L HA -0.105 4.243 4.340 0.013 0.000 0.207 346 L C 2.307 179.065 176.870 -0.187 0.000 1.072 346 L CA 1.241 55.969 54.840 -0.186 0.000 0.744 346 L CB -0.634 41.307 42.059 -0.196 0.000 0.895 346 L HN -0.097 nan 8.230 nan 0.000 0.433 347 V N 0.409 120.190 119.914 -0.221 0.000 2.324 347 V HA -0.338 3.790 4.120 0.013 0.000 0.250 347 V C 2.854 178.730 176.094 -0.363 0.000 1.060 347 V CA 2.094 64.218 62.300 -0.294 0.000 1.042 347 V CB -0.735 30.915 31.823 -0.288 0.000 0.650 347 V HN 0.468 nan 8.190 nan 0.000 0.450 348 R N -0.898 119.447 120.500 -0.258 0.000 2.073 348 R HA -0.185 4.163 4.340 0.013 0.000 0.234 348 R C 2.272 178.498 176.300 -0.124 0.000 1.134 348 R CA 1.943 57.920 56.100 -0.204 0.000 0.952 348 R CB -0.780 29.432 30.300 -0.146 0.000 0.850 348 R HN 0.668 nan 8.270 nan 0.000 0.433 349 H N 1.106 120.074 119.070 -0.170 0.000 2.267 349 H HA -0.059 4.504 4.556 0.013 0.000 0.297 349 H C 2.175 177.457 175.328 -0.077 0.000 1.080 349 H CA 2.232 58.228 56.048 -0.087 0.000 1.278 349 H CB -0.279 29.443 29.762 -0.067 0.000 1.365 349 H HN 0.004 nan 8.280 nan 0.000 0.489 350 M N -0.229 119.159 119.600 -0.352 0.000 2.082 350 M HA -0.232 4.255 4.480 0.013 0.000 0.258 350 M C 2.644 178.894 176.300 -0.085 0.000 1.069 350 M CA 1.900 56.910 55.300 -0.483 0.000 1.102 350 M CB -0.391 31.880 32.600 -0.548 0.000 1.336 350 M HN 0.485 nan 8.290 nan 0.000 0.404 351 A N -0.990 121.719 122.820 -0.186 0.000 1.933 351 A HA -0.176 4.152 4.320 0.013 0.000 0.218 351 A C 2.257 179.824 177.584 -0.028 0.000 1.175 351 A CA 2.211 54.168 52.037 -0.134 0.000 0.628 351 A CB -0.865 17.867 19.000 -0.447 0.000 0.814 351 A HN 0.477 nan 8.150 nan 0.000 0.444 352 S N -0.894 114.765 115.700 -0.069 0.000 2.383 352 S HA -0.112 4.365 4.470 0.013 0.000 0.227 352 S C 1.937 176.536 174.600 -0.002 0.000 1.026 352 S CA 1.444 59.629 58.200 -0.025 0.000 0.981 352 S CB -0.176 63.019 63.200 -0.009 0.000 0.818 352 S HN 0.462 nan 8.310 nan 0.000 0.472 353 K N 1.207 121.591 120.400 -0.026 0.000 2.243 353 K HA 0.114 4.442 4.320 0.013 0.000 0.201 353 K C 1.455 178.120 176.600 0.109 0.000 1.051 353 K CA 0.708 57.019 56.287 0.039 0.000 0.970 353 K CB -0.615 31.924 32.500 0.064 0.000 0.755 353 K HN 0.372 nan 8.250 nan 0.000 0.465 354 D N 0.712 121.218 120.400 0.176 0.000 2.117 354 D HA -0.102 4.545 4.640 0.013 0.000 0.198 354 D C 1.978 178.341 176.300 0.105 0.000 0.982 354 D CA 0.798 54.905 54.000 0.178 0.000 0.828 354 D CB -0.017 40.946 40.800 0.271 0.000 0.967 354 D HN 0.126 nan 8.370 nan 0.000 0.464 355 R N 0.591 121.144 120.500 0.088 0.000 2.070 355 R HA -0.098 4.249 4.340 0.013 0.000 0.232 355 R C 2.295 178.619 176.300 0.041 0.000 1.138 355 R CA 1.558 57.693 56.100 0.058 0.000 0.936 355 R CB -0.163 30.163 30.300 0.043 0.000 0.839 355 R HN -0.029 nan 8.270 nan 0.000 0.429 356 S N 0.415 116.137 115.700 0.037 0.000 2.365 356 S HA -0.233 4.245 4.470 0.013 0.000 0.225 356 S C 1.982 176.593 174.600 0.019 0.000 1.039 356 S CA 1.330 59.546 58.200 0.026 0.000 1.033 356 S CB -0.419 62.798 63.200 0.028 0.000 0.887 356 S HN 0.587 nan 8.310 nan 0.000 0.447 357 A N 1.418 124.249 122.820 0.019 0.000 1.884 357 A HA -0.036 4.292 4.320 0.013 0.000 0.219 357 A C 1.540 179.126 177.584 0.003 0.000 1.197 357 A CA 1.978 54.017 52.037 0.003 0.000 0.637 357 A CB -0.855 18.144 19.000 -0.002 0.000 0.827 357 A HN 0.599 nan 8.150 nan 0.000 0.450 358 R N -1.709 118.798 120.500 0.012 0.000 2.480 358 R HA 0.750 5.098 4.340 0.013 0.000 0.306 358 R C -0.654 175.653 176.300 0.012 0.000 0.958 358 R CA 0.310 56.415 56.100 0.009 0.000 0.861 358 R CB -0.358 29.947 30.300 0.009 0.000 1.171 358 R HN 1.946 nan 8.270 nan 0.000 0.445 359 L N 0.000 121.228 121.223 0.008 0.000 2.949 359 L HA 0.000 4.348 4.340 0.013 0.000 0.249 359 L CA 0.000 54.845 54.840 0.008 0.000 0.813 359 L CB 0.000 42.065 42.059 0.010 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502