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 1hl2_1_A DATA FIRST_RESID 3 DATA SEQUENCE TNLRGVMAAL LTPFDQQQAL DKASLRRLVQ FNIQQGIDGL YVGGSTGEAF DATA SEQUENCE VQSLSEREQV LEIVAEEAKG KIKLIAHVGC VSTAESQQLA ASAKRYGFDA DATA SEQUENCE VSAVTPFYYP FSFEEHCDHY RAIIDSADGL PMVVYNIPAR SGVKLTLDQI DATA SEQUENCE NTLVTLPGVG ALKQTSGDLY QMEQIRREHP DLVLYNGYDE IFASGLLAGA DATA SEQUENCE DGGIGSTYNI MGWRYQGIVK ALKEGDIQTA QKLQTECNKV IDLLIKTGVF DATA SEQUENCE RGLKTVLHYM DVVSVPLCRK PFGPVDEKYL PELKALAQQL MQERG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.728 174.700 0.047 0.000 1.109 3 T CA 0.000 62.124 62.100 0.040 0.000 1.349 3 T CB 0.000 68.889 68.868 0.035 0.000 0.612 4 N N 1.848 120.575 118.700 0.045 0.000 2.420 4 N HA 0.373 5.112 4.740 -0.002 0.000 0.262 4 N C 0.831 176.385 175.510 0.073 0.000 1.144 4 N CA -0.674 52.405 53.050 0.048 0.000 0.952 4 N CB 0.440 38.951 38.487 0.040 0.000 1.081 4 N HN 0.446 nan 8.380 nan 0.000 0.480 5 L N 2.186 123.460 121.223 0.085 0.000 2.592 5 L HA 0.235 4.575 4.340 -0.002 0.000 0.227 5 L C 0.827 177.804 176.870 0.178 0.000 1.127 5 L CA -0.064 54.869 54.840 0.155 0.000 0.884 5 L CB -0.117 42.053 42.059 0.185 0.000 1.065 5 L HN 0.383 nan 8.230 nan 0.000 0.457 6 R N 0.743 121.290 120.500 0.078 0.000 2.543 6 R HA 0.475 4.814 4.340 -0.002 0.000 0.277 6 R C 0.379 176.770 176.300 0.151 0.000 1.074 6 R CA 0.587 56.720 56.100 0.055 0.000 1.076 6 R CB 0.602 30.906 30.300 0.007 0.000 0.993 6 R HN 0.189 nan 8.270 nan 0.000 0.459 7 G N 0.121 109.049 108.800 0.212 0.000 2.362 7 G HA2 0.023 3.982 3.960 -0.002 0.000 0.288 7 G HA3 0.023 3.982 3.960 -0.002 0.000 0.288 7 G C -1.700 173.375 174.900 0.291 0.000 1.305 7 G CA -1.020 44.211 45.100 0.218 0.000 0.910 7 G HN 0.387 nan 8.290 nan 0.000 0.518 8 V N 2.095 122.133 119.914 0.207 0.000 2.328 8 V HA 0.622 4.741 4.120 -0.002 0.000 0.278 8 V C 0.134 176.332 176.094 0.173 0.000 1.021 8 V CA -0.328 62.077 62.300 0.176 0.000 0.838 8 V CB 1.037 32.851 31.823 -0.015 0.000 0.999 8 V HN 0.615 nan 8.190 nan 0.000 0.447 9 M N 4.250 123.982 119.600 0.221 0.000 2.243 9 M HA 0.640 5.119 4.480 -0.002 0.000 0.324 9 M C -0.036 176.326 176.300 0.104 0.000 1.031 9 M CA -0.513 54.855 55.300 0.113 0.000 0.949 9 M CB 1.770 34.350 32.600 -0.033 0.000 1.615 9 M HN 0.554 nan 8.290 nan 0.000 0.430 10 A N 2.578 125.461 122.820 0.105 0.000 2.401 10 A HA 0.687 5.006 4.320 -0.002 0.000 0.259 10 A C 0.365 177.892 177.584 -0.095 0.000 1.103 10 A CA -0.476 51.559 52.037 -0.003 0.000 0.789 10 A CB 0.253 19.298 19.000 0.076 0.000 1.035 10 A HN 0.948 nan 8.150 nan 0.000 0.491 11 A N 2.849 125.533 122.820 -0.226 0.000 2.415 11 A HA 0.489 4.808 4.320 -0.002 0.000 0.309 11 A C 0.038 177.551 177.584 -0.120 0.000 1.356 11 A CA -0.392 51.563 52.037 -0.136 0.000 0.998 11 A CB -0.482 18.369 19.000 -0.247 0.000 1.145 11 A HN 1.068 nan 8.150 nan 0.000 0.545 12 L N 3.159 124.341 121.223 -0.068 0.000 2.490 12 L HA 0.220 4.559 4.340 -0.002 0.000 0.274 12 L C -0.013 176.758 176.870 -0.165 0.000 1.201 12 L CA 0.609 55.396 54.840 -0.088 0.000 0.869 12 L CB 0.151 42.178 42.059 -0.053 0.000 1.123 12 L HN 0.618 nan 8.230 nan 0.000 0.484 13 L N 3.694 124.810 121.223 -0.180 0.000 2.439 13 L HA 0.429 4.768 4.340 -0.002 0.000 0.259 13 L C 0.322 177.033 176.870 -0.266 0.000 1.129 13 L CA -0.383 54.301 54.840 -0.259 0.000 0.803 13 L CB 1.015 42.941 42.059 -0.222 0.000 1.161 13 L HN 0.554 nan 8.230 nan 0.000 0.462 14 T N 1.978 116.314 114.554 -0.364 0.000 2.821 14 T HA 0.361 4.710 4.350 -0.002 0.000 0.307 14 T C -2.507 171.698 174.700 -0.824 0.000 1.034 14 T CA -1.237 60.556 62.100 -0.511 0.000 0.953 14 T CB 1.229 69.791 68.868 -0.511 0.000 0.968 14 T HN 0.230 nan 8.240 nan 0.000 0.462 15 P HA 0.435 nan 4.420 nan 0.000 0.275 15 P C -0.901 176.012 177.300 -0.645 0.000 1.227 15 P CA -0.410 62.396 63.100 -0.489 0.000 0.781 15 P CB 0.421 31.973 31.700 -0.246 0.000 0.906 16 F N 0.829 120.757 119.950 -0.037 0.000 2.579 16 F HA 0.364 4.891 4.527 -0.001 0.000 0.324 16 F C 0.861 176.644 175.800 -0.027 0.000 1.058 16 F CA -0.602 57.384 58.000 -0.024 0.000 0.944 16 F CB 0.851 39.844 39.000 -0.012 0.000 1.245 16 F HN 0.274 nan 8.300 nan 0.000 0.477 17 D N -0.283 120.229 120.400 0.188 0.000 2.506 17 D HA 0.172 4.811 4.640 -0.002 0.000 0.272 17 D C 0.898 177.245 176.300 0.077 0.000 1.214 17 D CA -0.400 53.653 54.000 0.087 0.000 1.067 17 D CB 0.256 41.092 40.800 0.060 0.000 1.117 17 D HN 0.415 nan 8.370 nan 0.000 0.578 18 Q N -1.351 118.471 119.800 0.037 0.000 2.234 18 Q HA -0.175 4.164 4.340 -0.002 0.000 0.206 18 Q C 1.320 177.332 176.000 0.021 0.000 0.980 18 Q CA 1.777 57.593 55.803 0.022 0.000 0.869 18 Q CB -0.183 28.560 28.738 0.009 0.000 0.912 18 Q HN 0.450 nan 8.270 nan 0.000 0.436 19 Q N -0.284 119.531 119.800 0.025 0.000 2.280 19 Q HA 0.140 4.479 4.340 -0.002 0.000 0.202 19 Q C -0.375 175.624 176.000 -0.000 0.000 0.903 19 Q CA 0.195 56.005 55.803 0.012 0.000 0.948 19 Q CB 0.553 29.299 28.738 0.012 0.000 1.058 19 Q HN 0.260 nan 8.270 nan 0.000 0.493 20 Q N -2.639 117.168 119.800 0.013 0.000 2.424 20 Q HA -0.218 4.121 4.340 -0.002 0.000 0.234 20 Q C -0.360 175.619 176.000 -0.035 0.000 0.748 20 Q CA 0.914 56.676 55.803 -0.069 0.000 1.286 20 Q CB -2.130 26.508 28.738 -0.166 0.000 1.494 20 Q HN 0.428 nan 8.270 nan 0.000 0.683 21 A N 0.659 123.536 122.820 0.094 0.000 2.279 21 A HA 0.607 4.926 4.320 -0.002 0.000 0.303 21 A C 0.195 177.952 177.584 0.288 0.000 1.108 21 A CA -0.479 51.642 52.037 0.140 0.000 0.830 21 A CB 0.571 19.617 19.000 0.077 0.000 1.106 21 A HN 0.258 nan 8.150 nan 0.000 0.493 22 L N 0.871 122.254 121.223 0.266 0.000 2.540 22 L HA 0.103 4.442 4.340 -0.002 0.000 0.276 22 L C -0.067 176.841 176.870 0.064 0.000 1.212 22 L CA 0.471 55.410 54.840 0.166 0.000 0.893 22 L CB 0.149 42.255 42.059 0.078 0.000 1.138 22 L HN 0.640 nan 8.230 nan 0.000 0.491 23 D N 4.314 124.709 120.400 -0.008 0.000 2.479 23 D HA 0.120 4.759 4.640 -0.002 0.000 0.218 23 D C 0.757 177.028 176.300 -0.048 0.000 1.131 23 D CA -0.118 53.871 54.000 -0.020 0.000 0.916 23 D CB 0.679 41.459 40.800 -0.034 0.000 1.022 23 D HN 0.634 nan 8.370 nan 0.000 0.515 24 K N 1.967 122.350 120.400 -0.029 0.000 2.057 24 K HA -0.128 4.191 4.320 -0.002 0.000 0.207 24 K C 1.878 178.456 176.600 -0.036 0.000 1.049 24 K CA 1.326 57.592 56.287 -0.035 0.000 0.931 24 K CB 0.059 32.544 32.500 -0.024 0.000 0.714 24 K HN 0.408 nan 8.250 nan 0.000 0.440 25 A N 1.063 123.867 122.820 -0.026 0.000 1.902 25 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 25 A C 2.216 179.783 177.584 -0.029 0.000 1.181 25 A CA 1.911 53.935 52.037 -0.022 0.000 0.623 25 A CB -0.508 18.483 19.000 -0.014 0.000 0.818 25 A HN 0.175 nan 8.150 nan 0.000 0.443 26 S N -0.758 114.918 115.700 -0.041 0.000 2.406 26 S HA -0.071 4.398 4.470 -0.002 0.000 0.228 26 S C 1.818 176.378 174.600 -0.067 0.000 1.020 26 S CA 1.148 59.316 58.200 -0.054 0.000 0.965 26 S CB -0.324 62.835 63.200 -0.067 0.000 0.798 26 S HN 0.501 nan 8.310 nan 0.000 0.488 27 L N 2.336 123.511 121.223 -0.080 0.000 2.017 27 L HA -0.016 4.323 4.340 -0.002 0.000 0.208 27 L C 2.138 178.980 176.870 -0.047 0.000 1.073 27 L CA 1.744 56.534 54.840 -0.084 0.000 0.745 27 L CB -0.528 41.475 42.059 -0.094 0.000 0.894 27 L HN 0.106 nan 8.230 nan 0.000 0.432 28 R N -0.829 119.650 120.500 -0.036 0.000 2.081 28 R HA -0.112 4.227 4.340 -0.002 0.000 0.235 28 R C 2.391 178.691 176.300 0.001 0.000 1.131 28 R CA 1.580 57.668 56.100 -0.019 0.000 0.960 28 R CB -0.399 29.889 30.300 -0.020 0.000 0.856 28 R HN 0.379 nan 8.270 nan 0.000 0.436 29 R N 0.378 120.879 120.500 0.001 0.000 2.096 29 R HA -0.129 4.210 4.340 -0.002 0.000 0.235 29 R C 2.268 178.607 176.300 0.065 0.000 1.127 29 R CA 1.083 57.199 56.100 0.027 0.000 0.968 29 R CB -0.396 29.906 30.300 0.004 0.000 0.861 29 R HN 0.120 nan 8.270 nan 0.000 0.440 30 L N 0.632 121.872 121.223 0.028 0.000 2.093 30 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 30 L C 2.032 178.971 176.870 0.116 0.000 1.085 30 L CA 1.459 56.337 54.840 0.063 0.000 0.755 30 L CB -0.296 41.754 42.059 -0.015 0.000 0.904 30 L HN -0.113 nan 8.230 nan 0.000 0.435 31 V N -0.352 119.595 119.914 0.055 0.000 2.261 31 V HA -0.303 3.816 4.120 -0.002 0.000 0.246 31 V C 2.701 178.835 176.094 0.067 0.000 1.047 31 V CA 1.835 64.162 62.300 0.045 0.000 1.015 31 V CB -0.688 31.139 31.823 0.006 0.000 0.642 31 V HN 0.507 nan 8.190 nan 0.000 0.446 32 Q N -1.018 118.822 119.800 0.067 0.000 2.135 32 Q HA -0.234 4.105 4.340 -0.002 0.000 0.204 32 Q C 2.076 178.137 176.000 0.101 0.000 0.981 32 Q CA 1.976 57.818 55.803 0.065 0.000 0.856 32 Q CB -0.668 28.104 28.738 0.057 0.000 0.902 32 Q HN 0.681 nan 8.270 nan 0.000 0.425 33 F N 2.093 122.051 119.950 0.015 0.000 2.134 33 F HA -0.179 4.347 4.527 -0.002 0.000 0.299 33 F C 1.895 177.731 175.800 0.059 0.000 1.097 33 F CA 1.249 59.271 58.000 0.036 0.000 1.264 33 F CB -0.202 38.823 39.000 0.041 0.000 1.001 33 F HN 0.099 nan 8.300 nan 0.000 0.479 34 N N 0.788 119.574 118.700 0.144 0.000 2.120 34 N HA -0.174 4.565 4.740 -0.002 0.000 0.188 34 N C 2.129 177.630 175.510 -0.015 0.000 1.024 34 N CA 1.831 54.917 53.050 0.060 0.000 0.852 34 N CB -0.353 38.200 38.487 0.109 0.000 1.003 34 N HN 0.358 nan 8.380 nan 0.000 0.424 35 I N 1.545 122.112 120.570 -0.005 0.000 2.163 35 I HA -0.286 3.883 4.170 -0.002 0.000 0.243 35 I C 2.655 178.739 176.117 -0.054 0.000 1.085 35 I CA 1.126 62.414 61.300 -0.019 0.000 1.347 35 I CB -0.326 37.667 38.000 -0.013 0.000 1.044 35 I HN 0.223 nan 8.210 nan 0.000 0.408 36 Q N 0.850 120.595 119.800 -0.092 0.000 2.368 36 Q HA -0.254 4.085 4.340 -0.002 0.000 0.210 36 Q C 1.925 177.817 176.000 -0.180 0.000 0.982 36 Q CA 1.408 57.131 55.803 -0.133 0.000 0.884 36 Q CB 0.017 28.666 28.738 -0.148 0.000 0.933 36 Q HN 0.607 nan 8.270 nan 0.000 0.460 37 Q N -1.277 118.404 119.800 -0.197 0.000 2.389 37 Q HA 0.032 4.371 4.340 -0.002 0.000 0.204 37 Q C 0.733 176.735 176.000 0.003 0.000 0.944 37 Q CA 0.595 56.338 55.803 -0.100 0.000 0.908 37 Q CB 0.470 29.209 28.738 0.001 0.000 1.002 37 Q HN 0.630 nan 8.270 nan 0.000 0.493 38 G N 1.286 110.077 108.800 -0.014 0.000 2.131 38 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.223 38 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.223 38 G C -0.069 174.849 174.900 0.030 0.000 0.990 38 G CA -0.208 44.898 45.100 0.011 0.000 0.671 38 G HN 0.277 nan 8.290 nan 0.000 0.521 39 I N 1.012 121.601 120.570 0.030 0.000 2.813 39 I HA 0.268 4.437 4.170 -0.002 0.000 0.287 39 I C 1.239 177.382 176.117 0.044 0.000 1.196 39 I CA 0.049 61.375 61.300 0.043 0.000 1.421 39 I CB 0.648 38.681 38.000 0.056 0.000 1.365 39 I HN 0.141 nan 8.210 nan 0.000 0.591 40 D N 4.664 125.100 120.400 0.060 0.000 2.234 40 D HA 0.163 4.802 4.640 -0.002 0.000 0.205 40 D C 0.566 176.905 176.300 0.064 0.000 0.962 40 D CA 1.028 55.068 54.000 0.066 0.000 0.855 40 D CB 0.237 41.092 40.800 0.092 0.000 0.951 40 D HN 0.670 nan 8.370 nan 0.000 0.500 41 G N -0.716 108.125 108.800 0.068 0.000 2.495 41 G HA2 0.522 4.481 3.960 -0.002 0.000 0.294 41 G HA3 0.522 4.481 3.960 -0.002 0.000 0.294 41 G C -1.939 172.997 174.900 0.060 0.000 1.397 41 G CA -0.788 44.347 45.100 0.058 0.000 0.790 41 G HN 0.020 nan 8.290 nan 0.000 0.486 42 L N 0.016 121.274 121.223 0.059 0.000 2.386 42 L HA 0.509 4.848 4.340 -0.002 0.000 0.271 42 L C -1.429 175.509 176.870 0.114 0.000 0.993 42 L CA -0.989 53.892 54.840 0.068 0.000 0.819 42 L CB 2.589 44.677 42.059 0.048 0.000 1.294 42 L HN 0.628 nan 8.230 nan 0.000 0.414 43 Y N 3.184 123.444 120.300 -0.066 0.000 2.417 43 Y HA 0.547 5.096 4.550 -0.002 0.000 0.336 43 Y C -0.718 175.144 175.900 -0.064 0.000 0.961 43 Y CA -0.658 57.386 58.100 -0.092 0.000 1.215 43 Y CB 1.160 39.481 38.460 -0.232 0.000 1.120 43 Y HN 0.217 nan 8.280 nan 0.000 0.499 44 V N 5.523 125.321 119.914 -0.193 0.000 2.427 44 V HA 0.555 4.674 4.120 -0.002 0.000 0.286 44 V C 0.756 176.711 176.094 -0.231 0.000 1.034 44 V CA -0.110 62.113 62.300 -0.129 0.000 0.893 44 V CB 1.036 32.901 31.823 0.071 0.000 0.982 44 V HN 1.034 nan 8.190 nan 0.000 0.452 45 G N 3.337 112.036 108.800 -0.167 0.000 2.147 45 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.244 45 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.244 45 G C 0.485 175.321 174.900 -0.107 0.000 1.005 45 G CA 0.125 45.140 45.100 -0.142 0.000 0.713 45 G HN 1.305 nan 8.290 nan 0.000 0.515 46 G N -0.487 108.202 108.800 -0.186 0.000 2.509 46 G HA2 0.554 4.513 3.960 -0.002 0.000 0.269 46 G HA3 0.554 4.513 3.960 -0.002 0.000 0.269 46 G C 1.348 176.102 174.900 -0.244 0.000 1.416 46 G CA 0.921 45.871 45.100 -0.249 0.000 1.052 46 G HN 0.675 nan 8.290 nan 0.000 0.542 47 S N -0.681 114.978 115.700 -0.068 0.000 2.359 47 S HA -0.168 4.301 4.470 -0.002 0.000 0.224 47 S C 2.491 177.028 174.600 -0.104 0.000 1.035 47 S CA 2.012 60.274 58.200 0.104 0.000 1.018 47 S CB -0.581 62.836 63.200 0.361 0.000 0.876 47 S HN 0.603 nan 8.310 nan 0.000 0.448 48 T N 1.492 115.882 114.554 -0.274 0.000 2.833 48 T HA -0.047 4.303 4.350 -0.002 0.000 0.269 48 T C 1.858 176.086 174.700 -0.788 0.000 1.054 48 T CA 1.295 62.912 62.100 -0.805 0.000 1.135 48 T CB -0.614 68.005 68.868 -0.415 0.000 0.869 48 T HN 0.576 nan 8.240 nan 0.000 0.466 49 G N 0.322 108.876 108.800 -0.411 0.000 2.848 49 G HA2 0.069 4.029 3.960 -0.002 0.000 0.208 49 G HA3 0.069 4.029 3.960 -0.002 0.000 0.208 49 G C 0.235 175.012 174.900 -0.205 0.000 1.152 49 G CA 0.008 44.929 45.100 -0.299 0.000 0.789 49 G HN 0.604 nan 8.290 nan 0.000 0.531 50 E N -1.684 118.393 120.200 -0.204 0.000 2.637 50 E HA -0.289 4.061 4.350 -0.002 0.000 0.265 50 E C 1.703 178.317 176.600 0.023 0.000 1.073 50 E CA 0.063 56.493 56.400 0.051 0.000 0.778 50 E CB -1.437 28.411 29.700 0.248 0.000 1.362 50 E HN 0.512 nan 8.360 nan 0.000 0.413 51 A N -0.118 122.579 122.820 -0.206 0.000 1.940 51 A HA -0.154 4.165 4.320 -0.002 0.000 0.219 51 A C 1.449 178.901 177.584 -0.221 0.000 1.176 51 A CA 1.568 53.429 52.037 -0.293 0.000 0.631 51 A CB -0.416 18.263 19.000 -0.535 0.000 0.814 51 A HN 0.311 nan 8.150 nan 0.000 0.446 52 F N -0.427 119.647 119.950 0.205 0.000 2.802 52 F HA 0.086 4.612 4.527 -0.001 0.000 0.300 52 F C 1.503 177.397 175.800 0.156 0.000 1.168 52 F CA 0.672 58.795 58.000 0.205 0.000 1.433 52 F CB -0.246 38.889 39.000 0.225 0.000 1.115 52 F HN 0.145 nan 8.300 nan 0.000 0.582 53 V N -3.005 117.048 119.914 0.232 0.000 3.085 53 V HA 0.352 4.471 4.120 -0.002 0.000 0.345 53 V C -0.035 176.116 176.094 0.095 0.000 1.397 53 V CA -0.296 62.096 62.300 0.154 0.000 1.165 53 V CB -0.696 31.215 31.823 0.147 0.000 1.153 53 V HN 0.135 nan 8.190 nan 0.000 0.495 54 Q N 1.197 121.060 119.800 0.106 0.000 2.394 54 Q HA 0.636 4.975 4.340 -0.002 0.000 0.273 54 Q C -0.051 175.993 176.000 0.073 0.000 1.089 54 Q CA -0.335 55.518 55.803 0.083 0.000 0.812 54 Q CB 2.710 31.502 28.738 0.091 0.000 1.353 54 Q HN 0.630 nan 8.270 nan 0.000 0.438 55 S N 0.948 116.681 115.700 0.056 0.000 2.645 55 S HA 0.230 4.699 4.470 -0.002 0.000 0.266 55 S C 1.179 175.804 174.600 0.041 0.000 1.258 55 S CA -0.688 57.540 58.200 0.047 0.000 0.990 55 S CB 0.490 63.711 63.200 0.035 0.000 0.967 55 S HN 0.555 nan 8.310 nan 0.000 0.556 56 L N 1.547 122.790 121.223 0.033 0.000 2.017 56 L HA -0.091 4.248 4.340 -0.002 0.000 0.208 56 L C 3.051 179.934 176.870 0.022 0.000 1.073 56 L CA 2.396 57.249 54.840 0.021 0.000 0.745 56 L CB -2.559 39.507 42.059 0.011 0.000 0.894 56 L HN 1.012 nan 8.230 nan 0.000 0.432 57 S N -0.654 115.062 115.700 0.026 0.000 2.399 57 S HA -0.192 4.277 4.470 -0.002 0.000 0.231 57 S C 1.720 176.343 174.600 0.037 0.000 1.022 57 S CA 1.092 59.312 58.200 0.033 0.000 0.983 57 S CB -0.420 62.797 63.200 0.029 0.000 0.803 57 S HN 0.494 nan 8.310 nan 0.000 0.480 58 E N 1.236 121.459 120.200 0.039 0.000 2.106 58 E HA -0.042 4.307 4.350 -0.002 0.000 0.192 58 E C 2.481 179.104 176.600 0.038 0.000 0.984 58 E CA 0.816 57.244 56.400 0.048 0.000 0.806 58 E CB -0.117 29.624 29.700 0.068 0.000 0.750 58 E HN 0.543 nan 8.360 nan 0.000 0.458 59 R N 0.844 121.360 120.500 0.027 0.000 2.092 59 R HA -0.110 4.229 4.340 -0.002 0.000 0.231 59 R C 2.166 178.473 176.300 0.010 0.000 1.119 59 R CA 1.142 57.243 56.100 0.001 0.000 0.970 59 R CB -0.092 30.196 30.300 -0.020 0.000 0.864 59 R HN 0.212 nan 8.270 nan 0.000 0.440 60 E N 0.583 120.808 120.200 0.042 0.000 2.106 60 E HA -0.247 4.102 4.350 -0.002 0.000 0.192 60 E C 2.067 178.724 176.600 0.095 0.000 0.984 60 E CA 0.938 57.413 56.400 0.125 0.000 0.806 60 E CB -0.001 29.787 29.700 0.147 0.000 0.750 60 E HN 0.344 nan 8.360 nan 0.000 0.458 61 Q N 0.821 120.642 119.800 0.034 0.000 2.084 61 Q HA -0.168 4.171 4.340 -0.002 0.000 0.202 61 Q C 2.237 178.212 176.000 -0.042 0.000 0.978 61 Q CA 1.383 57.175 55.803 -0.018 0.000 0.844 61 Q CB 0.127 28.865 28.738 -0.001 0.000 0.898 61 Q HN 0.128 nan 8.270 nan 0.000 0.426 62 V N 1.086 120.991 119.914 -0.015 0.000 2.343 62 V HA -0.282 3.837 4.120 -0.002 0.000 0.247 62 V C 2.364 178.464 176.094 0.011 0.000 1.051 62 V CA 1.551 63.839 62.300 -0.021 0.000 1.036 62 V CB -0.511 31.294 31.823 -0.030 0.000 0.654 62 V HN 0.397 nan 8.190 nan 0.000 0.451 63 L N -0.140 121.108 121.223 0.040 0.000 2.012 63 L HA -0.243 4.096 4.340 -0.002 0.000 0.210 63 L C 2.607 179.583 176.870 0.176 0.000 1.073 63 L CA 2.245 57.188 54.840 0.173 0.000 0.748 63 L CB -0.634 41.477 42.059 0.087 0.000 0.891 63 L HN 0.444 nan 8.230 nan 0.000 0.431 64 E N 0.803 120.852 120.200 -0.251 0.000 2.077 64 E HA -0.240 4.109 4.350 -0.002 0.000 0.193 64 E C 2.280 178.715 176.600 -0.274 0.000 0.989 64 E CA 1.362 57.349 56.400 -0.688 0.000 0.800 64 E CB -0.058 29.076 29.700 -0.943 0.000 0.746 64 E HN 0.455 nan 8.360 nan 0.000 0.452 65 I N 0.324 120.802 120.570 -0.153 0.000 2.252 65 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 65 I C 2.314 178.392 176.117 -0.065 0.000 1.102 65 I CA 0.594 61.837 61.300 -0.096 0.000 1.385 65 I CB -0.040 37.918 38.000 -0.070 0.000 1.064 65 I HN 0.078 nan 8.210 nan 0.000 0.414 66 V N 0.987 120.890 119.914 -0.019 0.000 2.407 66 V HA -0.284 3.835 4.120 -0.002 0.000 0.248 66 V C 2.693 178.728 176.094 -0.099 0.000 1.055 66 V CA 1.908 64.198 62.300 -0.017 0.000 1.049 66 V CB -1.040 30.824 31.823 0.068 0.000 0.662 66 V HN 0.487 nan 8.190 nan 0.000 0.455 67 A N -0.175 122.570 122.820 -0.125 0.000 1.877 67 A HA -0.246 4.073 4.320 -0.002 0.000 0.216 67 A C 2.169 179.666 177.584 -0.145 0.000 1.186 67 A CA 1.867 53.759 52.037 -0.242 0.000 0.620 67 A CB -0.494 18.419 19.000 -0.144 0.000 0.822 67 A HN 0.617 nan 8.150 nan 0.000 0.443 68 E N -0.381 119.753 120.200 -0.110 0.000 2.097 68 E HA -0.213 4.136 4.350 -0.002 0.000 0.196 68 E C 1.959 178.516 176.600 -0.071 0.000 1.000 68 E CA 1.333 57.684 56.400 -0.083 0.000 0.804 68 E CB -0.148 29.505 29.700 -0.079 0.000 0.740 68 E HN 0.569 nan 8.360 nan 0.000 0.454 69 E N -0.298 119.860 120.200 -0.071 0.000 2.112 69 E HA -0.060 4.289 4.350 -0.002 0.000 0.190 69 E C 1.483 178.047 176.600 -0.060 0.000 0.979 69 E CA 1.026 57.393 56.400 -0.055 0.000 0.814 69 E CB 0.202 29.877 29.700 -0.042 0.000 0.762 69 E HN 0.228 nan 8.360 nan 0.000 0.460 70 A N 0.595 123.362 122.820 -0.088 0.000 2.456 70 A HA 0.087 4.407 4.320 -0.002 0.000 0.237 70 A C 0.955 178.469 177.584 -0.116 0.000 1.217 70 A CA -0.346 51.637 52.037 -0.091 0.000 0.962 70 A CB 0.170 19.118 19.000 -0.087 0.000 1.079 70 A HN -0.022 nan 8.150 nan 0.000 0.536 71 K N 0.561 120.874 120.400 -0.146 0.000 2.491 71 K HA 0.248 4.567 4.320 -0.002 0.000 0.279 71 K C 1.222 177.769 176.600 -0.087 0.000 1.026 71 K CA 1.179 57.377 56.287 -0.148 0.000 1.070 71 K CB -0.160 32.258 32.500 -0.136 0.000 0.887 71 K HN 0.876 nan 8.250 nan 0.000 0.481 72 G N 3.780 112.535 108.800 -0.074 0.000 2.225 72 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.254 72 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.254 72 G C 0.762 175.642 174.900 -0.034 0.000 0.988 72 G CA 0.636 45.709 45.100 -0.043 0.000 0.625 72 G HN 0.714 nan 8.290 nan 0.000 0.527 73 K N -0.191 120.185 120.400 -0.041 0.000 2.276 73 K HA 0.463 4.782 4.320 -0.002 0.000 0.198 73 K C 1.178 177.766 176.600 -0.021 0.000 1.052 73 K CA 1.247 57.517 56.287 -0.028 0.000 0.984 73 K CB 0.432 32.914 32.500 -0.031 0.000 0.836 73 K HN 0.767 nan 8.250 nan 0.000 0.490 74 I N -2.640 117.914 120.570 -0.027 0.000 3.181 74 I HA 0.375 4.544 4.170 -0.002 0.000 0.311 74 I C -1.342 174.765 176.117 -0.017 0.000 1.287 74 I CA -1.506 59.788 61.300 -0.011 0.000 0.958 74 I CB 1.558 39.555 38.000 -0.004 0.000 1.294 74 I HN -0.372 nan 8.210 nan 0.000 0.467 75 K N 2.873 123.280 120.400 0.013 0.000 2.382 75 K HA 0.516 4.835 4.320 -0.002 0.000 0.275 75 K C -0.930 175.678 176.600 0.013 0.000 1.009 75 K CA -0.067 56.236 56.287 0.026 0.000 0.970 75 K CB 0.778 33.321 32.500 0.072 0.000 0.934 75 K HN 0.558 nan 8.250 nan 0.000 0.479 76 L N 4.453 125.676 121.223 0.000 0.000 2.372 76 L HA 0.481 4.820 4.340 -0.002 0.000 0.274 76 L C -0.266 176.758 176.870 0.256 0.000 0.988 76 L CA -0.552 54.291 54.840 0.004 0.000 0.833 76 L CB 1.167 42.973 42.059 -0.422 0.000 1.236 76 L HN 0.402 nan 8.230 nan 0.000 0.410 77 I N 2.960 123.703 120.570 0.287 0.000 2.362 77 I HA 0.488 4.657 4.170 -0.002 0.000 0.289 77 I C 0.241 176.403 176.117 0.075 0.000 0.994 77 I CA -0.474 60.961 61.300 0.225 0.000 1.158 77 I CB 2.033 40.146 38.000 0.188 0.000 1.315 77 I HN 0.608 nan 8.210 nan 0.000 0.451 78 A N 4.943 127.700 122.820 -0.105 0.000 2.252 78 A HA 0.331 4.650 4.320 -0.002 0.000 0.309 78 A C -0.547 176.792 177.584 -0.409 0.000 1.285 78 A CA -0.332 51.399 52.037 -0.510 0.000 0.900 78 A CB -0.151 18.232 19.000 -1.028 0.000 1.157 78 A HN 0.771 nan 8.150 nan 0.000 0.536 79 H N 2.523 121.259 119.070 -0.556 0.000 2.800 79 H HA 0.345 4.900 4.556 -0.002 0.000 0.291 79 H C 0.616 175.810 175.328 -0.223 0.000 1.076 79 H CA 0.497 56.300 56.048 -0.407 0.000 1.452 79 H CB 1.077 30.547 29.762 -0.486 0.000 1.461 79 H HN 0.505 nan 8.280 nan 0.000 0.488 80 V N 2.445 121.984 119.914 -0.626 0.000 3.427 80 V HA 0.484 4.603 4.120 -0.002 0.000 0.305 80 V C 1.044 176.893 176.094 -0.408 0.000 1.412 80 V CA 0.111 62.152 62.300 -0.432 0.000 1.086 80 V CB -0.117 31.534 31.823 -0.287 0.000 0.964 80 V HN 0.783 nan 8.190 nan 0.000 0.439 81 G N -0.013 108.350 108.800 -0.729 0.000 2.365 81 G HA2 0.420 4.379 3.960 -0.002 0.000 0.249 81 G HA3 0.420 4.379 3.960 -0.002 0.000 0.249 81 G C -0.324 174.716 174.900 0.233 0.000 1.288 81 G CA 0.434 45.460 45.100 -0.123 0.000 0.887 81 G HN 0.547 nan 8.290 nan 0.000 0.524 82 C N 0.968 120.402 119.300 0.225 0.000 3.213 82 C HA 0.373 4.832 4.460 -0.002 0.000 0.319 82 C C 1.689 176.696 174.990 0.029 0.000 1.386 82 C CA -0.538 58.610 59.018 0.217 0.000 1.494 82 C CB 1.492 29.299 27.740 0.111 0.000 1.905 82 C HN 0.542 nan 8.230 nan 0.000 0.456 83 V N 1.200 121.014 119.914 -0.167 0.000 2.358 83 V HA -0.075 4.044 4.120 -0.002 0.000 0.246 83 V C 1.372 177.369 176.094 -0.161 0.000 1.047 83 V CA 2.035 64.150 62.300 -0.308 0.000 1.035 83 V CB -0.350 31.271 31.823 -0.336 0.000 0.658 83 V HN 0.891 nan 8.190 nan 0.000 0.452 84 S N -0.216 115.454 115.700 -0.050 0.000 2.531 84 S HA 0.027 4.496 4.470 -0.002 0.000 0.279 84 S C 1.340 175.964 174.600 0.040 0.000 1.305 84 S CA 0.187 58.373 58.200 -0.023 0.000 1.058 84 S CB 1.250 64.444 63.200 -0.010 0.000 0.899 84 S HN 0.478 nan 8.310 nan 0.000 0.493 85 T N 5.320 119.895 114.554 0.035 0.000 2.777 85 T HA -0.055 4.294 4.350 -0.002 0.000 0.266 85 T C 2.164 176.810 174.700 -0.090 0.000 1.040 85 T CA 1.480 63.580 62.100 0.000 0.000 1.141 85 T CB -0.639 68.214 68.868 -0.025 0.000 0.868 85 T HN 0.815 nan 8.240 nan 0.000 0.444 86 A N 1.784 124.565 122.820 -0.065 0.000 1.908 86 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 86 A C 2.216 179.761 177.584 -0.065 0.000 1.181 86 A CA 1.711 53.707 52.037 -0.068 0.000 0.627 86 A CB -0.585 18.384 19.000 -0.051 0.000 0.818 86 A HN 0.579 nan 8.150 nan 0.000 0.445 87 E N -0.085 120.088 120.200 -0.044 0.000 2.077 87 E HA -0.130 4.219 4.350 -0.002 0.000 0.193 87 E C 2.315 178.878 176.600 -0.061 0.000 0.989 87 E CA 1.383 57.761 56.400 -0.037 0.000 0.800 87 E CB -0.196 29.500 29.700 -0.007 0.000 0.746 87 E HN 0.599 nan 8.360 nan 0.000 0.452 88 S N 1.080 116.735 115.700 -0.075 0.000 2.382 88 S HA -0.193 4.276 4.470 -0.002 0.000 0.228 88 S C 1.940 176.443 174.600 -0.161 0.000 1.027 88 S CA 1.017 59.141 58.200 -0.128 0.000 0.991 88 S CB -0.164 62.925 63.200 -0.185 0.000 0.823 88 S HN 0.268 nan 8.310 nan 0.000 0.469 89 Q N 0.765 120.472 119.800 -0.155 0.000 2.119 89 Q HA -0.157 4.183 4.340 -0.002 0.000 0.201 89 Q C 2.410 178.336 176.000 -0.124 0.000 0.972 89 Q CA 1.185 56.902 55.803 -0.144 0.000 0.847 89 Q CB -0.178 28.483 28.738 -0.128 0.000 0.903 89 Q HN 0.599 nan 8.270 nan 0.000 0.433 90 Q N 0.287 120.024 119.800 -0.106 0.000 2.084 90 Q HA -0.198 4.141 4.340 -0.002 0.000 0.202 90 Q C 1.817 177.741 176.000 -0.125 0.000 0.978 90 Q CA 0.964 56.708 55.803 -0.099 0.000 0.844 90 Q CB 0.123 28.818 28.738 -0.071 0.000 0.898 90 Q HN 0.255 nan 8.270 nan 0.000 0.426 91 L N 0.465 121.609 121.223 -0.131 0.000 2.056 91 L HA -0.096 4.243 4.340 -0.002 0.000 0.207 91 L C 2.407 179.150 176.870 -0.211 0.000 1.078 91 L CA 1.888 56.630 54.840 -0.163 0.000 0.749 91 L CB -1.199 40.762 42.059 -0.163 0.000 0.901 91 L HN 0.272 nan 8.230 nan 0.000 0.433 92 A N -0.641 122.065 122.820 -0.190 0.000 1.877 92 A HA -0.169 4.150 4.320 -0.002 0.000 0.216 92 A C 2.494 179.973 177.584 -0.176 0.000 1.186 92 A CA 1.868 53.797 52.037 -0.180 0.000 0.620 92 A CB -0.958 17.954 19.000 -0.148 0.000 0.822 92 A HN 0.385 nan 8.150 nan 0.000 0.443 93 A N -0.673 122.048 122.820 -0.165 0.000 1.933 93 A HA -0.073 4.246 4.320 -0.002 0.000 0.218 93 A C 2.433 179.871 177.584 -0.244 0.000 1.175 93 A CA 2.121 54.061 52.037 -0.161 0.000 0.628 93 A CB -0.785 18.136 19.000 -0.131 0.000 0.814 93 A HN 0.459 nan 8.150 nan 0.000 0.444 94 S N -0.264 115.242 115.700 -0.323 0.000 2.387 94 S HA 0.040 4.509 4.470 -0.002 0.000 0.226 94 S C 2.309 176.445 174.600 -0.774 0.000 1.026 94 S CA 0.982 58.809 58.200 -0.622 0.000 0.972 94 S CB -0.417 62.478 63.200 -0.509 0.000 0.814 94 S HN 0.791 nan 8.310 nan 0.000 0.477 95 A N 1.886 124.451 122.820 -0.424 0.000 1.908 95 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 95 A C 2.018 179.584 177.584 -0.030 0.000 1.181 95 A CA 1.917 53.787 52.037 -0.277 0.000 0.627 95 A CB -0.521 18.252 19.000 -0.380 0.000 0.818 95 A HN 0.488 nan 8.150 nan 0.000 0.445 96 K N -0.634 119.705 120.400 -0.101 0.000 2.002 96 K HA -0.157 4.162 4.320 -0.002 0.000 0.209 96 K C 2.309 178.893 176.600 -0.027 0.000 1.048 96 K CA 1.489 57.760 56.287 -0.027 0.000 0.930 96 K CB -0.223 32.244 32.500 -0.054 0.000 0.714 96 K HN 0.362 nan 8.250 nan 0.000 0.438 97 R N -0.704 119.709 120.500 -0.145 0.000 2.103 97 R HA -0.164 4.175 4.340 -0.002 0.000 0.242 97 R C 1.959 178.295 176.300 0.060 0.000 1.142 97 R CA 1.885 57.919 56.100 -0.110 0.000 0.960 97 R CB -0.228 29.927 30.300 -0.241 0.000 0.858 97 R HN 0.316 nan 8.270 nan 0.000 0.439 98 Y N -1.062 119.309 120.300 0.119 0.000 2.583 98 Y HA 0.202 4.751 4.550 -0.002 0.000 0.293 98 Y C 1.531 177.502 175.900 0.117 0.000 1.157 98 Y CA 0.563 58.755 58.100 0.153 0.000 1.315 98 Y CB -0.145 38.484 38.460 0.281 0.000 1.021 98 Y HN 0.298 nan 8.280 nan 0.000 0.536 99 G N -0.934 108.014 108.800 0.247 0.000 2.140 99 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.211 99 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.211 99 G C -0.125 174.810 174.900 0.059 0.000 1.013 99 G CA -0.574 44.594 45.100 0.113 0.000 0.705 99 G HN 0.133 nan 8.290 nan 0.000 0.508 100 F N 0.636 120.615 119.950 0.049 0.000 2.444 100 F HA 0.370 4.897 4.527 -0.001 0.000 0.331 100 F C 1.618 177.433 175.800 0.024 0.000 1.167 100 F CA 0.106 58.126 58.000 0.034 0.000 1.262 100 F CB 0.621 39.635 39.000 0.022 0.000 1.196 100 F HN 0.019 nan 8.300 nan 0.000 0.583 101 D N 0.619 121.122 120.400 0.172 0.000 2.271 101 D HA 0.234 4.873 4.640 -0.002 0.000 0.206 101 D C 0.274 176.659 176.300 0.142 0.000 0.967 101 D CA 0.805 54.877 54.000 0.121 0.000 0.867 101 D CB 0.405 41.256 40.800 0.084 0.000 0.960 101 D HN 0.405 nan 8.370 nan 0.000 0.509 102 A N 0.018 122.950 122.820 0.187 0.000 2.586 102 A HA 0.548 4.867 4.320 -0.002 0.000 0.290 102 A C -1.040 176.612 177.584 0.112 0.000 1.086 102 A CA -0.643 51.479 52.037 0.141 0.000 0.665 102 A CB 1.193 20.285 19.000 0.153 0.000 1.279 102 A HN -0.042 nan 8.150 nan 0.000 0.423 103 V N -2.077 117.878 119.914 0.069 0.000 3.113 103 V HA 1.006 5.125 4.120 -0.002 0.000 0.316 103 V C -0.121 176.019 176.094 0.078 0.000 1.125 103 V CA -0.219 62.083 62.300 0.002 0.000 1.026 103 V CB 1.496 33.291 31.823 -0.046 0.000 1.080 103 V HN 1.783 nan 8.190 nan 0.000 0.444 104 S N 0.260 115.996 115.700 0.060 0.000 2.556 104 S HA 0.907 5.376 4.470 -0.002 0.000 0.271 104 S C -0.951 173.798 174.600 0.249 0.000 1.135 104 S CA 0.085 58.438 58.200 0.254 0.000 0.858 104 S CB 1.702 65.143 63.200 0.401 0.000 1.114 104 S HN 2.347 nan 8.310 nan 0.000 0.468 105 A N 2.289 125.404 122.820 0.491 0.000 2.465 105 A HA 0.662 4.981 4.320 -0.002 0.000 0.292 105 A C -0.582 177.448 177.584 0.744 0.000 1.041 105 A CA -0.500 51.807 52.037 0.451 0.000 0.718 105 A CB 1.237 20.332 19.000 0.158 0.000 1.266 105 A HN 1.204 nan 8.150 nan 0.000 0.403 106 V N 2.843 123.303 119.914 0.910 0.000 2.843 106 V HA 0.450 4.569 4.120 -0.002 0.000 0.305 106 V C 1.028 177.372 176.094 0.416 0.000 1.065 106 V CA 0.751 63.362 62.300 0.518 0.000 1.116 106 V CB 1.229 33.289 31.823 0.395 0.000 0.968 106 V HN 1.369 nan 8.190 nan 0.000 0.487 107 T N 5.896 120.652 114.554 0.337 0.000 2.871 107 T HA 0.205 4.554 4.350 -0.002 0.000 0.296 107 T C -2.462 172.437 174.700 0.332 0.000 0.998 107 T CA -0.978 61.335 62.100 0.356 0.000 1.162 107 T CB 0.389 69.385 68.868 0.212 0.000 0.947 107 T HN 0.674 nan 8.240 nan 0.000 0.536 108 P HA 0.107 nan 4.420 nan 0.000 0.259 108 P C -0.342 177.127 177.300 0.281 0.000 1.163 108 P CA 0.081 63.146 63.100 -0.058 0.000 0.760 108 P CB 0.008 31.344 31.700 -0.607 0.000 0.762 109 F N 2.255 122.311 119.950 0.178 0.000 2.732 109 F HA 0.562 5.088 4.527 -0.002 0.000 0.394 109 F C 1.444 177.320 175.800 0.126 0.000 1.194 109 F CA -1.187 56.889 58.000 0.127 0.000 1.127 109 F CB -0.276 38.715 39.000 -0.016 0.000 1.470 109 F HN 0.369 nan 8.300 nan 0.000 0.505 110 Y N -1.239 119.143 120.300 0.136 0.000 2.729 110 Y HA -0.383 4.165 4.550 -0.003 0.000 0.483 110 Y C -0.506 175.205 175.900 -0.314 0.000 1.111 110 Y CA 1.677 59.687 58.100 -0.149 0.000 2.927 110 Y CB -1.693 36.547 38.460 -0.367 0.000 0.984 110 Y HN 0.522 nan 8.280 nan 0.000 0.571 111 Y N 4.192 124.424 120.300 -0.113 0.000 2.299 111 Y HA 0.432 4.982 4.550 -0.001 0.000 0.326 111 Y C -1.939 173.504 175.900 -0.761 0.000 1.164 111 Y CA -2.256 55.564 58.100 -0.467 0.000 1.234 111 Y CB 0.156 38.232 38.460 -0.641 0.000 1.219 111 Y HN -0.007 nan 8.280 nan 0.000 0.497 112 P HA 0.232 nan 4.420 nan 0.000 0.287 112 P C -1.251 175.771 177.300 -0.463 0.000 1.281 112 P CA -0.004 62.914 63.100 -0.304 0.000 0.781 112 P CB 0.577 32.196 31.700 -0.134 0.000 0.903 113 F N 0.399 120.376 119.950 0.045 0.000 2.538 113 F HA 0.355 4.882 4.527 -0.000 0.000 0.325 113 F C 1.381 177.212 175.800 0.053 0.000 1.066 113 F CA -0.560 57.394 58.000 -0.076 0.000 0.946 113 F CB 1.466 40.224 39.000 -0.403 0.000 1.199 113 F HN 0.251 nan 8.300 nan 0.000 0.473 114 S N 1.215 117.059 115.700 0.239 0.000 2.614 114 S HA 0.134 4.603 4.470 -0.002 0.000 0.265 114 S C 0.796 175.613 174.600 0.362 0.000 1.303 114 S CA -0.405 57.944 58.200 0.249 0.000 1.000 114 S CB 0.355 63.653 63.200 0.163 0.000 0.935 114 S HN 0.601 nan 8.310 nan 0.000 0.551 115 F N 1.125 121.218 119.950 0.239 0.000 2.171 115 F HA -0.011 4.515 4.527 -0.002 0.000 0.300 115 F C 2.375 178.303 175.800 0.214 0.000 1.090 115 F CA 1.906 60.065 58.000 0.264 0.000 1.293 115 F CB -0.526 38.565 39.000 0.151 0.000 1.013 115 F HN 0.933 nan 8.300 nan 0.000 0.486 116 E N -0.028 120.190 120.200 0.029 0.000 2.150 116 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 116 E C 1.960 178.500 176.600 -0.100 0.000 0.985 116 E CA 1.381 57.729 56.400 -0.087 0.000 0.814 116 E CB -0.160 29.552 29.700 0.021 0.000 0.752 116 E HN 0.596 nan 8.360 nan 0.000 0.466 117 E N -0.847 119.321 120.200 -0.052 0.000 2.107 117 E HA -0.167 4.182 4.350 -0.002 0.000 0.191 117 E C 1.881 178.351 176.600 -0.216 0.000 0.982 117 E CA 1.054 57.376 56.400 -0.131 0.000 0.809 117 E CB -0.052 29.583 29.700 -0.107 0.000 0.756 117 E HN 0.449 nan 8.360 nan 0.000 0.459 118 H N -0.606 118.400 119.070 -0.107 0.000 2.353 118 H HA -0.107 4.448 4.556 -0.002 0.000 0.300 118 H C 2.228 177.555 175.328 -0.001 0.000 1.090 118 H CA 1.535 57.546 56.048 -0.061 0.000 1.327 118 H CB -0.097 29.704 29.762 0.066 0.000 1.383 118 H HN 0.186 nan 8.280 nan 0.000 0.508 119 C N 0.528 119.768 119.300 -0.100 0.000 2.413 119 C HA -0.142 4.317 4.460 -0.002 0.000 0.276 119 C C 2.263 177.264 174.990 0.019 0.000 1.236 119 C CA 1.000 59.975 59.018 -0.071 0.000 1.735 119 C CB -0.441 27.136 27.740 -0.273 0.000 2.031 119 C HN 0.637 nan 8.230 nan 0.000 0.474 120 D N -0.725 119.652 120.400 -0.039 0.000 2.178 120 D HA -0.131 4.508 4.640 -0.002 0.000 0.201 120 D C 1.734 178.013 176.300 -0.035 0.000 0.980 120 D CA 1.414 55.392 54.000 -0.037 0.000 0.842 120 D CB -0.571 40.192 40.800 -0.060 0.000 0.948 120 D HN 0.665 nan 8.370 nan 0.000 0.472 121 H N -0.417 118.546 119.070 -0.177 0.000 2.293 121 H HA -0.157 4.398 4.556 -0.001 0.000 0.300 121 H C 1.712 176.902 175.328 -0.230 0.000 1.082 121 H CA 1.703 57.588 56.048 -0.271 0.000 1.308 121 H CB -0.333 29.175 29.762 -0.423 0.000 1.375 121 H HN 0.110 nan 8.280 nan 0.000 0.495 122 Y N 0.530 120.818 120.300 -0.020 0.000 2.181 122 Y HA -0.124 4.425 4.550 -0.002 0.000 0.288 122 Y C 2.807 178.657 175.900 -0.084 0.000 1.146 122 Y CA 1.512 59.578 58.100 -0.057 0.000 1.164 122 Y CB -0.221 38.253 38.460 0.024 0.000 0.982 122 Y HN 0.143 nan 8.280 nan 0.000 0.515 123 R N -0.384 120.160 120.500 0.074 0.000 2.091 123 R HA -0.185 4.154 4.340 -0.002 0.000 0.238 123 R C 2.481 178.759 176.300 -0.037 0.000 1.136 123 R CA 1.252 57.362 56.100 0.018 0.000 0.959 123 R CB -0.646 29.656 30.300 0.003 0.000 0.856 123 R HN 0.339 nan 8.270 nan 0.000 0.437 124 A N 1.052 123.820 122.820 -0.087 0.000 1.930 124 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 124 A C 2.128 179.627 177.584 -0.141 0.000 1.175 124 A CA 1.120 53.087 52.037 -0.116 0.000 0.627 124 A CB -0.390 18.523 19.000 -0.144 0.000 0.815 124 A HN 0.180 nan 8.150 nan 0.000 0.443 125 I N -0.490 119.961 120.570 -0.199 0.000 2.252 125 I HA -0.221 3.948 4.170 -0.002 0.000 0.245 125 I C 2.256 178.317 176.117 -0.093 0.000 1.102 125 I CA 1.106 62.292 61.300 -0.189 0.000 1.385 125 I CB -0.317 37.523 38.000 -0.268 0.000 1.064 125 I HN 0.280 nan 8.210 nan 0.000 0.414 126 I N 0.876 121.421 120.570 -0.042 0.000 2.208 126 I HA -0.338 3.831 4.170 -0.002 0.000 0.245 126 I C 2.242 178.344 176.117 -0.024 0.000 1.097 126 I CA 1.703 62.998 61.300 -0.007 0.000 1.363 126 I CB -0.386 37.629 38.000 0.024 0.000 1.051 126 I HN 0.282 nan 8.210 nan 0.000 0.413 127 D N 0.444 120.822 120.400 -0.037 0.000 2.104 127 D HA -0.177 4.462 4.640 -0.002 0.000 0.194 127 D C 2.208 178.480 176.300 -0.047 0.000 0.994 127 D CA 1.599 55.576 54.000 -0.038 0.000 0.830 127 D CB 0.083 40.857 40.800 -0.043 0.000 0.959 127 D HN 0.091 nan 8.370 nan 0.000 0.452 128 S N -0.703 114.957 115.700 -0.066 0.000 2.447 128 S HA -0.012 4.457 4.470 -0.002 0.000 0.233 128 S C 1.893 176.450 174.600 -0.072 0.000 1.006 128 S CA 0.755 58.910 58.200 -0.075 0.000 0.957 128 S CB -0.157 62.984 63.200 -0.098 0.000 0.773 128 S HN 0.451 nan 8.310 nan 0.000 0.507 129 A N 1.133 123.916 122.820 -0.061 0.000 2.119 129 A HA 0.072 4.391 4.320 -0.002 0.000 0.216 129 A C 0.821 178.388 177.584 -0.029 0.000 1.152 129 A CA 0.650 52.658 52.037 -0.049 0.000 0.708 129 A CB -0.465 18.517 19.000 -0.029 0.000 0.805 129 A HN 0.401 nan 8.150 nan 0.000 0.460 130 D N -2.008 118.375 120.400 -0.028 0.000 2.894 130 D HA -0.060 4.579 4.640 -0.002 0.000 0.216 130 D C 1.006 177.302 176.300 -0.005 0.000 1.245 130 D CA 1.915 55.904 54.000 -0.018 0.000 0.728 130 D CB -1.321 39.464 40.800 -0.025 0.000 0.924 130 D HN 1.170 nan 8.370 nan 0.000 0.395 131 G N -0.264 108.537 108.800 0.003 0.000 2.339 131 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.209 131 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.209 131 G C 0.050 174.965 174.900 0.024 0.000 1.015 131 G CA -0.108 45.000 45.100 0.013 0.000 0.635 131 G HN 0.489 nan 8.290 nan 0.000 0.499 132 L N 4.325 125.563 121.223 0.026 0.000 2.361 132 L HA 0.434 4.773 4.340 -0.002 0.000 0.278 132 L C -1.254 175.644 176.870 0.047 0.000 1.113 132 L CA -1.674 53.193 54.840 0.045 0.000 0.849 132 L CB 0.373 42.462 42.059 0.049 0.000 1.155 132 L HN 0.100 nan 8.230 nan 0.000 0.452 133 P HA 0.088 nan 4.420 nan 0.000 0.270 133 P C -0.668 176.681 177.300 0.082 0.000 1.223 133 P CA -0.592 62.545 63.100 0.063 0.000 0.785 133 P CB 0.731 32.470 31.700 0.066 0.000 0.923 134 M N 2.636 122.286 119.600 0.083 0.000 2.264 134 M HA 0.306 4.785 4.480 -0.002 0.000 0.352 134 M C -1.417 174.965 176.300 0.136 0.000 1.173 134 M CA -0.472 54.898 55.300 0.116 0.000 1.075 134 M CB 0.936 33.611 32.600 0.124 0.000 1.621 134 M HN -0.001 nan 8.290 nan 0.000 0.457 135 V N 6.242 126.276 119.914 0.199 0.000 2.311 135 V HA 0.360 4.479 4.120 -0.002 0.000 0.275 135 V C -0.387 175.866 176.094 0.266 0.000 1.022 135 V CA -0.914 61.530 62.300 0.239 0.000 0.830 135 V CB 0.977 32.998 31.823 0.329 0.000 1.012 135 V HN 0.743 nan 8.190 nan 0.000 0.452 136 V N 5.495 125.496 119.914 0.145 0.000 2.655 136 V HA 0.081 4.200 4.120 -0.002 0.000 0.300 136 V C -0.297 175.975 176.094 0.297 0.000 1.044 136 V CA -0.038 62.319 62.300 0.096 0.000 1.095 136 V CB 0.579 32.296 31.823 -0.177 0.000 0.952 136 V HN 0.731 nan 8.190 nan 0.000 0.485 137 Y N 5.849 126.306 120.300 0.262 0.000 2.345 137 Y HA 0.377 4.926 4.550 -0.001 0.000 0.331 137 Y C -0.054 175.960 175.900 0.190 0.000 0.959 137 Y CA -1.825 56.411 58.100 0.225 0.000 1.204 137 Y CB 1.034 39.691 38.460 0.328 0.000 1.135 137 Y HN 0.749 nan 8.280 nan 0.000 0.477 138 N N 7.282 126.138 118.700 0.261 0.000 2.469 138 N HA 0.396 5.135 4.740 -0.002 0.000 0.253 138 N C -1.283 174.221 175.510 -0.011 0.000 0.970 138 N CA -0.206 52.884 53.050 0.066 0.000 0.940 138 N CB 0.671 39.204 38.487 0.076 0.000 1.128 138 N HN 0.811 nan 8.380 nan 0.000 0.503 139 I N 5.949 126.429 120.570 -0.151 0.000 2.867 139 I HA 0.316 4.485 4.170 -0.002 0.000 0.282 139 I C -2.232 173.838 176.117 -0.079 0.000 1.437 139 I CA -2.150 59.069 61.300 -0.136 0.000 0.918 139 I CB 1.391 39.233 38.000 -0.262 0.000 1.612 139 I HN 0.436 nan 8.210 nan 0.000 0.592 140 P HA -0.226 nan 4.420 nan 0.000 0.216 140 P C 1.598 178.905 177.300 0.012 0.000 1.154 140 P CA 1.976 65.080 63.100 0.006 0.000 0.865 140 P CB 0.201 31.920 31.700 0.031 0.000 0.789 141 A N -0.914 121.940 122.820 0.056 0.000 2.024 141 A HA -0.214 4.105 4.320 -0.002 0.000 0.220 141 A C 2.214 179.805 177.584 0.011 0.000 1.164 141 A CA 1.571 53.645 52.037 0.061 0.000 0.643 141 A CB -0.634 18.458 19.000 0.153 0.000 0.806 141 A HN 0.054 nan 8.150 nan 0.000 0.451 142 R N -0.920 119.562 120.500 -0.030 0.000 2.167 142 R HA 0.034 4.373 4.340 -0.002 0.000 0.201 142 R C 2.484 178.675 176.300 -0.182 0.000 1.024 142 R CA 1.352 57.391 56.100 -0.100 0.000 1.053 142 R CB -0.738 29.495 30.300 -0.112 0.000 0.987 142 R HN 0.667 nan 8.270 nan 0.000 0.493 143 S N -0.688 114.917 115.700 -0.158 0.000 2.446 143 S HA 0.044 4.513 4.470 -0.002 0.000 0.225 143 S C 1.558 176.154 174.600 -0.007 0.000 1.016 143 S CA 0.979 59.115 58.200 -0.106 0.000 0.943 143 S CB 0.152 63.330 63.200 -0.037 0.000 0.786 143 S HN 0.458 nan 8.310 nan 0.000 0.508 144 G N 0.355 109.144 108.800 -0.020 0.000 2.184 144 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.264 144 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.264 144 G C 0.071 174.982 174.900 0.019 0.000 0.975 144 G CA 0.209 45.305 45.100 -0.006 0.000 0.642 144 G HN 0.821 nan 8.290 nan 0.000 0.536 145 V N 1.353 121.288 119.914 0.034 0.000 2.368 145 V HA 0.362 4.481 4.120 -0.002 0.000 0.266 145 V C 0.488 176.586 176.094 0.006 0.000 1.045 145 V CA -0.207 62.116 62.300 0.038 0.000 0.899 145 V CB 1.224 33.071 31.823 0.040 0.000 1.006 145 V HN 0.314 nan 8.190 nan 0.000 0.470 146 K N 6.321 126.725 120.400 0.006 0.000 2.244 146 K HA 0.483 4.802 4.320 -0.002 0.000 0.263 146 K C -0.589 175.999 176.600 -0.020 0.000 1.103 146 K CA -0.262 56.023 56.287 -0.004 0.000 0.966 146 K CB 0.728 33.227 32.500 -0.001 0.000 1.429 146 K HN 0.552 nan 8.250 nan 0.000 0.434 147 L N 2.216 123.421 121.223 -0.029 0.000 2.439 147 L HA 0.122 4.461 4.340 -0.002 0.000 0.269 147 L C 1.195 178.017 176.870 -0.081 0.000 1.179 147 L CA -0.223 54.581 54.840 -0.060 0.000 0.828 147 L CB 0.419 42.458 42.059 -0.033 0.000 1.106 147 L HN 0.599 nan 8.230 nan 0.000 0.467 148 T N -0.768 113.703 114.554 -0.138 0.000 2.902 148 T HA 0.218 4.567 4.350 -0.002 0.000 0.280 148 T C 1.088 175.713 174.700 -0.124 0.000 0.992 148 T CA -0.787 61.238 62.100 -0.124 0.000 1.015 148 T CB 1.347 70.128 68.868 -0.145 0.000 1.044 148 T HN 0.633 nan 8.240 nan 0.000 0.520 149 L N 0.209 121.369 121.223 -0.105 0.000 2.042 149 L HA -0.131 4.208 4.340 -0.002 0.000 0.210 149 L C 2.064 178.886 176.870 -0.079 0.000 1.076 149 L CA 1.977 56.763 54.840 -0.089 0.000 0.749 149 L CB -0.539 41.456 42.059 -0.108 0.000 0.893 149 L HN 0.721 nan 8.230 nan 0.000 0.432 150 D N -0.728 119.610 120.400 -0.104 0.000 2.178 150 D HA -0.200 4.439 4.640 -0.002 0.000 0.202 150 D C 2.131 178.339 176.300 -0.153 0.000 0.974 150 D CA 1.264 55.206 54.000 -0.097 0.000 0.841 150 D CB 0.023 40.764 40.800 -0.098 0.000 0.953 150 D HN 0.622 nan 8.370 nan 0.000 0.478 151 Q N 0.290 119.903 119.800 -0.312 0.000 2.123 151 Q HA -0.031 4.308 4.340 -0.002 0.000 0.199 151 Q C 2.478 178.412 176.000 -0.109 0.000 0.966 151 Q CA 0.570 56.008 55.803 -0.608 0.000 0.845 151 Q CB 0.147 28.244 28.738 -1.069 0.000 0.907 151 Q HN 0.322 nan 8.270 nan 0.000 0.439 152 I N 1.392 121.920 120.570 -0.070 0.000 2.226 152 I HA -0.289 3.880 4.170 -0.002 0.000 0.245 152 I C 1.744 177.865 176.117 0.008 0.000 1.100 152 I CA 0.786 62.084 61.300 -0.004 0.000 1.374 152 I CB -0.340 37.648 38.000 -0.020 0.000 1.057 152 I HN 0.243 nan 8.210 nan 0.000 0.413 153 N N 0.349 119.074 118.700 0.042 0.000 2.166 153 N HA -0.140 4.599 4.740 -0.002 0.000 0.186 153 N C 1.823 177.390 175.510 0.095 0.000 1.019 153 N CA 1.732 54.853 53.050 0.119 0.000 0.856 153 N CB -0.560 38.031 38.487 0.173 0.000 0.993 153 N HN 0.334 nan 8.380 nan 0.000 0.426 154 T N 1.729 116.358 114.554 0.125 0.000 2.857 154 T HA 0.081 4.430 4.350 -0.002 0.000 0.266 154 T C 2.140 176.926 174.700 0.143 0.000 1.048 154 T CA 0.418 62.627 62.100 0.181 0.000 1.139 154 T CB -0.029 69.046 68.868 0.344 0.000 0.874 154 T HN 0.129 nan 8.240 nan 0.000 0.455 155 L N 1.376 122.687 121.223 0.145 0.000 2.056 155 L HA -0.031 4.308 4.340 -0.002 0.000 0.207 155 L C 2.674 179.487 176.870 -0.095 0.000 1.078 155 L CA 1.014 55.854 54.840 0.000 0.000 0.749 155 L CB -0.682 41.348 42.059 -0.048 0.000 0.901 155 L HN 0.243 nan 8.230 nan 0.000 0.433 156 V N -3.661 116.178 119.914 -0.124 0.000 3.380 156 V HA -0.064 4.055 4.120 -0.002 0.000 0.268 156 V C 1.847 177.854 176.094 -0.146 0.000 1.168 156 V CA 1.484 63.671 62.300 -0.189 0.000 1.156 156 V CB -1.089 30.532 31.823 -0.337 0.000 0.785 156 V HN 0.566 nan 8.190 nan 0.000 0.487 157 T N -2.134 112.379 114.554 -0.068 0.000 3.069 157 T HA 0.410 4.759 4.350 -0.002 0.000 0.252 157 T C 0.486 175.190 174.700 0.006 0.000 1.053 157 T CA -0.284 61.812 62.100 -0.007 0.000 0.964 157 T CB -0.363 68.537 68.868 0.054 0.000 1.005 157 T HN 0.399 nan 8.240 nan 0.000 0.532 158 L N 3.240 124.459 121.223 -0.007 0.000 2.453 158 L HA 0.279 4.618 4.340 -0.002 0.000 0.272 158 L C -1.886 174.988 176.870 0.006 0.000 1.182 158 L CA -2.039 52.804 54.840 0.005 0.000 0.858 158 L CB 0.154 42.212 42.059 -0.001 0.000 1.120 158 L HN 0.029 nan 8.230 nan 0.000 0.474 159 P HA 0.004 nan 4.420 nan 0.000 0.264 159 P C 0.714 178.024 177.300 0.015 0.000 1.193 159 P CA 0.669 63.778 63.100 0.014 0.000 0.763 159 P CB 0.913 32.622 31.700 0.014 0.000 0.810 160 G N 1.588 110.397 108.800 0.016 0.000 2.213 160 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.236 160 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.236 160 G C -0.059 174.857 174.900 0.027 0.000 0.991 160 G CA -0.171 44.942 45.100 0.022 0.000 0.629 160 G HN 0.537 nan 8.290 nan 0.000 0.517 161 V N 1.517 121.439 119.914 0.014 0.000 2.432 161 V HA 0.590 4.709 4.120 -0.002 0.000 0.271 161 V C 1.444 177.541 176.094 0.005 0.000 1.046 161 V CA 0.916 63.220 62.300 0.006 0.000 0.945 161 V CB 1.308 33.109 31.823 -0.038 0.000 0.992 161 V HN 0.646 nan 8.190 nan 0.000 0.471 162 G N 3.121 111.937 108.800 0.028 0.000 3.192 162 G HA2 0.643 4.602 3.960 -0.002 0.000 0.239 162 G HA3 0.643 4.602 3.960 -0.002 0.000 0.239 162 G C 0.199 175.107 174.900 0.014 0.000 1.084 162 G CA 0.718 45.832 45.100 0.024 0.000 0.784 162 G HN 1.036 nan 8.290 nan 0.000 0.540 163 A N -0.787 122.048 122.820 0.024 0.000 2.540 163 A HA 0.686 5.005 4.320 -0.002 0.000 0.291 163 A C -2.436 175.172 177.584 0.041 0.000 1.083 163 A CA -0.583 51.456 52.037 0.004 0.000 0.650 163 A CB 1.118 20.157 19.000 0.065 0.000 1.292 163 A HN 0.763 nan 8.150 nan 0.000 0.435 164 L N 0.272 121.513 121.223 0.030 0.000 2.438 164 L HA 0.678 5.017 4.340 -0.002 0.000 0.270 164 L C -0.483 176.498 176.870 0.186 0.000 0.972 164 L CA -0.238 54.649 54.840 0.078 0.000 0.831 164 L CB 1.758 43.813 42.059 -0.006 0.000 1.273 164 L HN 0.707 nan 8.230 nan 0.000 0.405 165 K N 3.674 124.211 120.400 0.229 0.000 2.268 165 K HA 0.348 4.667 4.320 -0.002 0.000 0.276 165 K C -0.718 175.975 176.600 0.156 0.000 1.080 165 K CA -0.467 55.925 56.287 0.176 0.000 0.910 165 K CB 0.879 33.328 32.500 -0.085 0.000 1.163 165 K HN 0.694 nan 8.250 nan 0.000 0.465 166 Q N 3.186 123.052 119.800 0.109 0.000 2.571 166 Q HA 0.139 4.479 4.340 -0.002 0.000 0.222 166 Q C -1.162 174.857 176.000 0.032 0.000 1.167 166 Q CA -0.063 55.788 55.803 0.080 0.000 0.966 166 Q CB 0.871 29.648 28.738 0.067 0.000 1.274 166 Q HN 0.456 nan 8.270 nan 0.000 0.552 167 T N 2.418 116.972 114.554 -0.000 0.000 3.598 167 T HA 0.364 4.713 4.350 -0.002 0.000 0.343 167 T C -0.847 173.757 174.700 -0.161 0.000 1.697 167 T CA -0.150 61.802 62.100 -0.246 0.000 1.247 167 T CB -0.151 68.561 68.868 -0.261 0.000 1.210 167 T HN 0.423 nan 8.240 nan 0.000 0.820 168 S N 0.538 116.300 115.700 0.104 0.000 2.540 168 S HA 0.605 5.074 4.470 -0.002 0.000 0.275 168 S C 1.054 175.902 174.600 0.413 0.000 1.123 168 S CA -0.578 57.813 58.200 0.318 0.000 0.907 168 S CB 1.525 64.819 63.200 0.156 0.000 1.081 168 S HN 0.458 nan 8.310 nan 0.000 0.476 169 G N 1.517 110.517 108.800 0.334 0.000 3.088 169 G HA2 0.110 4.069 3.960 -0.002 0.000 0.212 169 G HA3 0.110 4.069 3.960 -0.002 0.000 0.212 169 G C 0.095 175.060 174.900 0.108 0.000 1.173 169 G CA -0.126 45.068 45.100 0.156 0.000 0.779 169 G HN 0.694 nan 8.290 nan 0.000 0.540 170 D N 1.071 121.542 120.400 0.117 0.000 2.402 170 D HA 0.126 4.765 4.640 -0.002 0.000 0.235 170 D C 1.455 177.819 176.300 0.107 0.000 1.226 170 D CA -0.324 53.736 54.000 0.100 0.000 0.918 170 D CB 0.370 41.220 40.800 0.083 0.000 1.043 170 D HN 0.071 nan 8.370 nan 0.000 0.506 171 L N 3.523 124.814 121.223 0.113 0.000 2.554 171 L HA -0.090 4.249 4.340 -0.002 0.000 0.226 171 L C 1.546 178.511 176.870 0.158 0.000 1.137 171 L CA 0.173 55.079 54.840 0.109 0.000 0.863 171 L CB -0.330 41.779 42.059 0.083 0.000 0.985 171 L HN 0.455 nan 8.230 nan 0.000 0.451 172 Y N 1.194 121.505 120.300 0.019 0.000 2.206 172 Y HA -0.220 4.329 4.550 -0.002 0.000 0.292 172 Y C 2.572 178.482 175.900 0.016 0.000 1.123 172 Y CA 1.502 59.610 58.100 0.013 0.000 1.142 172 Y CB -0.411 38.055 38.460 0.010 0.000 1.006 172 Y HN 0.165 nan 8.280 nan 0.000 0.518 173 Q N -0.454 119.316 119.800 -0.051 0.000 2.084 173 Q HA -0.240 4.099 4.340 -0.002 0.000 0.202 173 Q C 2.326 178.297 176.000 -0.048 0.000 0.978 173 Q CA 1.985 57.697 55.803 -0.151 0.000 0.844 173 Q CB -0.204 28.480 28.738 -0.089 0.000 0.898 173 Q HN 0.526 nan 8.270 nan 0.000 0.426 174 M N 0.880 120.490 119.600 0.018 0.000 2.082 174 M HA -0.232 4.247 4.480 -0.002 0.000 0.258 174 M C 1.922 178.238 176.300 0.025 0.000 1.069 174 M CA 1.859 57.177 55.300 0.029 0.000 1.102 174 M CB -0.333 32.294 32.600 0.046 0.000 1.336 174 M HN 0.191 nan 8.290 nan 0.000 0.404 175 E N -0.172 120.056 120.200 0.047 0.000 2.110 175 E HA -0.236 4.113 4.350 -0.002 0.000 0.193 175 E C 1.923 178.540 176.600 0.028 0.000 0.988 175 E CA 1.708 58.141 56.400 0.054 0.000 0.804 175 E CB -0.281 29.484 29.700 0.108 0.000 0.745 175 E HN 0.749 nan 8.360 nan 0.000 0.458 176 Q N -0.055 119.735 119.800 -0.018 0.000 2.124 176 Q HA -0.101 4.238 4.340 -0.002 0.000 0.202 176 Q C 2.469 178.452 176.000 -0.029 0.000 0.977 176 Q CA 1.388 57.153 55.803 -0.064 0.000 0.850 176 Q CB -0.059 28.556 28.738 -0.206 0.000 0.901 176 Q HN 0.362 nan 8.270 nan 0.000 0.429 177 I N 0.297 120.869 120.570 0.004 0.000 2.202 177 I HA -0.266 3.903 4.170 -0.002 0.000 0.242 177 I C 2.517 178.699 176.117 0.108 0.000 1.091 177 I CA 0.953 62.307 61.300 0.089 0.000 1.368 177 I CB -0.159 37.881 38.000 0.067 0.000 1.058 177 I HN 0.092 nan 8.210 nan 0.000 0.410 178 R N 1.574 122.103 120.500 0.048 0.000 2.096 178 R HA -0.193 4.146 4.340 -0.002 0.000 0.235 178 R C 2.264 178.569 176.300 0.008 0.000 1.127 178 R CA 1.663 57.784 56.100 0.034 0.000 0.968 178 R CB -0.564 29.744 30.300 0.014 0.000 0.861 178 R HN 0.220 nan 8.270 nan 0.000 0.440 179 R N -0.005 120.488 120.500 -0.010 0.000 2.075 179 R HA -0.058 4.281 4.340 -0.002 0.000 0.232 179 R C 1.771 178.013 176.300 -0.096 0.000 1.126 179 R CA 1.602 57.681 56.100 -0.035 0.000 0.963 179 R CB -0.142 30.145 30.300 -0.021 0.000 0.858 179 R HN 0.177 nan 8.270 nan 0.000 0.435 180 E N -0.044 120.059 120.200 -0.162 0.000 2.208 180 E HA -0.073 4.276 4.350 -0.002 0.000 0.193 180 E C -0.156 176.033 176.600 -0.687 0.000 0.988 180 E CA 0.994 57.149 56.400 -0.409 0.000 0.828 180 E CB 0.221 29.625 29.700 -0.493 0.000 0.763 180 E HN 0.522 nan 8.360 nan 0.000 0.478 181 H N -0.440 118.619 119.070 -0.019 0.000 2.569 181 H HA 0.153 4.708 4.556 -0.002 0.000 0.247 181 H C -1.777 173.539 175.328 -0.021 0.000 1.346 181 H CA -1.410 54.627 56.048 -0.019 0.000 1.502 181 H CB 1.232 30.981 29.762 -0.022 0.000 1.512 181 H HN -0.024 nan 8.280 nan 0.000 0.502 182 P HA -0.159 nan 4.420 nan 0.000 0.221 182 P C 0.249 177.562 177.300 0.021 0.000 1.145 182 P CA 1.191 64.301 63.100 0.018 0.000 0.795 182 P CB 0.657 32.356 31.700 -0.001 0.000 0.775 183 D N -0.866 119.554 120.400 0.034 0.000 2.369 183 D HA 0.077 4.716 4.640 -0.002 0.000 0.211 183 D C 0.847 177.150 176.300 0.005 0.000 1.077 183 D CA -0.290 53.719 54.000 0.016 0.000 0.842 183 D CB 0.076 40.887 40.800 0.018 0.000 0.947 183 D HN 0.149 nan 8.370 nan 0.000 0.509 184 L N 1.814 123.049 121.223 0.019 0.000 2.490 184 L HA 0.011 4.350 4.340 -0.002 0.000 0.274 184 L C -0.219 176.601 176.870 -0.084 0.000 1.201 184 L CA 0.017 54.842 54.840 -0.026 0.000 0.869 184 L CB 0.930 42.978 42.059 -0.018 0.000 1.123 184 L HN -0.294 nan 8.230 nan 0.000 0.484 185 V N 6.876 126.709 119.914 -0.134 0.000 2.439 185 V HA 0.162 4.281 4.120 -0.002 0.000 0.271 185 V C -0.024 175.856 176.094 -0.356 0.000 1.040 185 V CA -0.197 61.946 62.300 -0.263 0.000 1.002 185 V CB 0.770 32.422 31.823 -0.286 0.000 1.000 185 V HN 0.600 nan 8.190 nan 0.000 0.477 186 L N 7.763 128.776 121.223 -0.351 0.000 2.377 186 L HA 0.531 4.870 4.340 -0.002 0.000 0.270 186 L C -0.989 175.753 176.870 -0.213 0.000 0.991 186 L CA -0.268 54.431 54.840 -0.236 0.000 0.851 186 L CB 1.101 43.099 42.059 -0.100 0.000 1.218 186 L HN 0.502 nan 8.230 nan 0.000 0.420 187 Y N 2.923 123.224 120.300 0.001 0.000 2.336 187 Y HA 0.311 4.860 4.550 -0.002 0.000 0.335 187 Y C 0.784 176.686 175.900 0.003 0.000 1.046 187 Y CA -0.302 57.800 58.100 0.004 0.000 1.198 187 Y CB 0.601 39.033 38.460 -0.047 0.000 1.182 187 Y HN 0.656 nan 8.280 nan 0.000 0.502 188 N N 1.448 120.269 118.700 0.202 0.000 2.475 188 N HA 0.174 4.913 4.740 -0.002 0.000 0.267 188 N C 0.973 176.565 175.510 0.137 0.000 1.169 188 N CA 0.416 53.559 53.050 0.156 0.000 0.947 188 N CB 0.802 39.381 38.487 0.153 0.000 1.061 188 N HN 0.885 nan 8.380 nan 0.000 0.466 189 G N 2.175 110.990 108.800 0.026 0.000 2.719 189 G HA2 -0.038 3.921 3.960 -0.002 0.000 0.211 189 G HA3 -0.038 3.921 3.960 -0.002 0.000 0.211 189 G C -0.409 174.375 174.900 -0.193 0.000 1.140 189 G CA 0.128 45.139 45.100 -0.148 0.000 0.790 189 G HN 0.534 nan 8.290 nan 0.000 0.529 190 Y N 2.280 122.629 120.300 0.082 0.000 2.454 190 Y HA 0.266 4.814 4.550 -0.002 0.000 0.345 190 Y C 0.740 176.725 175.900 0.141 0.000 0.970 190 Y CA -1.666 56.484 58.100 0.084 0.000 1.204 190 Y CB 1.213 39.724 38.460 0.086 0.000 1.122 190 Y HN 0.031 nan 8.280 nan 0.000 0.514 191 D N 0.939 121.494 120.400 0.258 0.000 2.190 191 D HA -0.223 4.416 4.640 -0.002 0.000 0.200 191 D C 1.720 178.251 176.300 0.385 0.000 0.992 191 D CA 1.429 55.595 54.000 0.277 0.000 0.854 191 D CB 0.033 40.920 40.800 0.145 0.000 0.936 191 D HN 0.693 nan 8.370 nan 0.000 0.462 192 E N 1.140 121.511 120.200 0.286 0.000 2.472 192 E HA -0.135 4.214 4.350 -0.002 0.000 0.200 192 E C 1.649 178.369 176.600 0.200 0.000 1.046 192 E CA 0.528 57.054 56.400 0.210 0.000 0.871 192 E CB -0.411 29.359 29.700 0.117 0.000 0.806 192 E HN 0.546 nan 8.360 nan 0.000 0.533 193 I N -4.326 116.398 120.570 0.256 0.000 3.813 193 I HA 0.296 4.465 4.170 -0.002 0.000 0.323 193 I C 1.250 177.519 176.117 0.254 0.000 1.536 193 I CA -0.772 60.650 61.300 0.204 0.000 1.083 193 I CB -0.243 37.845 38.000 0.147 0.000 1.265 193 I HN -0.250 nan 8.210 nan 0.000 0.507 194 F N 3.140 123.208 119.950 0.196 0.000 2.063 194 F HA -0.305 4.221 4.527 -0.002 0.000 0.298 194 F C 2.514 178.400 175.800 0.144 0.000 1.109 194 F CA 2.657 60.780 58.000 0.206 0.000 1.212 194 F CB -0.137 39.067 39.000 0.340 0.000 0.973 194 F HN 0.238 nan 8.300 nan 0.000 0.480 195 A N -0.821 122.125 122.820 0.211 0.000 1.883 195 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 195 A C 2.353 179.924 177.584 -0.022 0.000 1.186 195 A CA 2.228 54.296 52.037 0.052 0.000 0.624 195 A CB -1.326 17.739 19.000 0.109 0.000 0.822 195 A HN 0.460 nan 8.150 nan 0.000 0.444 196 S N -0.682 115.034 115.700 0.027 0.000 2.402 196 S HA -0.005 4.464 4.470 -0.002 0.000 0.229 196 S C 1.994 176.589 174.600 -0.009 0.000 1.021 196 S CA 0.931 59.140 58.200 0.015 0.000 0.974 196 S CB -0.441 62.783 63.200 0.041 0.000 0.800 196 S HN 0.775 nan 8.310 nan 0.000 0.484 197 G N 1.422 110.208 108.800 -0.023 0.000 2.403 197 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.216 197 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.216 197 G C 1.307 176.142 174.900 -0.109 0.000 1.154 197 G CA 0.313 45.392 45.100 -0.036 0.000 0.784 197 G HN 0.415 nan 8.290 nan 0.000 0.538 198 L N -0.373 120.715 121.223 -0.226 0.000 2.056 198 L HA 0.011 4.350 4.340 -0.002 0.000 0.207 198 L C 2.658 179.463 176.870 -0.109 0.000 1.078 198 L CA 0.446 55.151 54.840 -0.226 0.000 0.749 198 L CB -0.373 41.488 42.059 -0.329 0.000 0.901 198 L HN 0.214 nan 8.230 nan 0.000 0.433 199 L N 0.226 121.401 121.223 -0.079 0.000 2.131 199 L HA -0.124 4.215 4.340 -0.002 0.000 0.210 199 L C 2.476 179.334 176.870 -0.019 0.000 1.092 199 L CA 1.832 56.650 54.840 -0.037 0.000 0.759 199 L CB -0.552 41.495 42.059 -0.020 0.000 0.903 199 L HN 0.142 nan 8.230 nan 0.000 0.435 200 A N -1.625 121.186 122.820 -0.015 0.000 2.119 200 A HA 0.377 4.696 4.320 -0.002 0.000 0.216 200 A C 1.826 179.412 177.584 0.004 0.000 1.152 200 A CA 0.977 53.020 52.037 0.009 0.000 0.708 200 A CB -0.441 18.576 19.000 0.028 0.000 0.805 200 A HN 0.682 nan 8.150 nan 0.000 0.460 201 G N -2.819 105.970 108.800 -0.019 0.000 2.902 201 G HA2 0.294 4.253 3.960 -0.002 0.000 0.215 201 G HA3 0.294 4.253 3.960 -0.002 0.000 0.215 201 G C 0.392 175.271 174.900 -0.036 0.000 0.976 201 G CA 0.047 45.136 45.100 -0.019 0.000 0.794 201 G HN 1.224 nan 8.290 nan 0.000 0.557 202 A N 0.992 123.781 122.820 -0.052 0.000 2.425 202 A HA 0.522 4.841 4.320 -0.002 0.000 0.242 202 A C 0.875 178.409 177.584 -0.083 0.000 1.077 202 A CA 1.035 53.034 52.037 -0.063 0.000 0.781 202 A CB 0.275 19.235 19.000 -0.066 0.000 1.020 202 A HN 0.717 nan 8.150 nan 0.000 0.494 203 D N -0.458 119.895 120.400 -0.078 0.000 2.571 203 D HA 0.453 5.092 4.640 -0.002 0.000 0.239 203 D C 0.303 176.599 176.300 -0.006 0.000 1.267 203 D CA 0.532 54.498 54.000 -0.057 0.000 0.823 203 D CB 0.010 40.774 40.800 -0.059 0.000 1.056 203 D HN 0.922 nan 8.370 nan 0.000 0.494 204 G N -1.712 107.115 108.800 0.045 0.000 2.325 204 G HA2 0.582 4.541 3.960 -0.002 0.000 0.295 204 G HA3 0.582 4.541 3.960 -0.002 0.000 0.295 204 G C -1.090 174.061 174.900 0.418 0.000 1.274 204 G CA -0.329 44.919 45.100 0.247 0.000 0.857 204 G HN 0.618 nan 8.290 nan 0.000 0.499 205 G N -1.281 107.882 108.800 0.605 0.000 2.632 205 G HA2 0.619 4.578 3.960 -0.002 0.000 0.292 205 G HA3 0.619 4.578 3.960 -0.002 0.000 0.292 205 G C -1.842 173.245 174.900 0.312 0.000 1.465 205 G CA -0.587 44.854 45.100 0.568 0.000 0.824 205 G HN 0.790 nan 8.290 nan 0.000 0.509 206 I N 0.665 121.179 120.570 -0.095 0.000 2.466 206 I HA 0.698 4.867 4.170 -0.002 0.000 0.289 206 I C 0.313 175.937 176.117 -0.823 0.000 1.026 206 I CA -0.582 60.405 61.300 -0.522 0.000 1.078 206 I CB 2.356 39.862 38.000 -0.823 0.000 1.249 206 I HN 0.810 nan 8.210 nan 0.000 0.429 207 G N 2.126 110.052 108.800 -1.457 0.000 2.718 207 G HA2 0.361 4.320 3.960 -0.002 0.000 0.295 207 G HA3 0.361 4.320 3.960 -0.002 0.000 0.295 207 G C 0.295 174.632 174.900 -0.939 0.000 1.421 207 G CA -0.055 44.237 45.100 -1.346 0.000 0.902 207 G HN 0.593 nan 8.290 nan 0.000 0.501 208 S N -0.624 114.801 115.700 -0.459 0.000 2.387 208 S HA -0.144 4.325 4.470 -0.002 0.000 0.226 208 S C 2.251 176.773 174.600 -0.131 0.000 1.026 208 S CA 2.170 60.239 58.200 -0.218 0.000 0.972 208 S CB -0.621 62.571 63.200 -0.013 0.000 0.814 208 S HN 1.234 nan 8.310 nan 0.000 0.477 209 T N -1.839 112.656 114.554 -0.098 0.000 3.113 209 T HA 0.043 4.392 4.350 -0.002 0.000 0.263 209 T C 1.305 176.107 174.700 0.171 0.000 1.143 209 T CA 0.307 62.447 62.100 0.068 0.000 1.090 209 T CB -0.727 68.238 68.868 0.162 0.000 0.922 209 T HN 0.382 nan 8.240 nan 0.000 0.521 210 Y N 2.330 122.527 120.300 -0.173 0.000 2.421 210 Y HA 0.104 4.653 4.550 -0.001 0.000 0.292 210 Y C 2.331 178.206 175.900 -0.042 0.000 1.136 210 Y CA -0.671 57.337 58.100 -0.155 0.000 1.255 210 Y CB -1.079 37.233 38.460 -0.246 0.000 0.991 210 Y HN 0.356 nan 8.280 nan 0.000 0.552 211 N N 0.719 119.501 118.700 0.137 0.000 2.289 211 N HA -0.129 4.610 4.740 -0.002 0.000 0.184 211 N C 1.665 177.332 175.510 0.262 0.000 1.016 211 N CA 1.846 54.995 53.050 0.165 0.000 0.872 211 N CB -0.086 38.448 38.487 0.078 0.000 0.973 211 N HN 0.560 nan 8.380 nan 0.000 0.433 212 I N -2.716 117.953 120.570 0.166 0.000 4.181 212 I HA 0.251 4.420 4.170 -0.002 0.000 0.331 212 I C 1.047 177.130 176.117 -0.056 0.000 1.312 212 I CA 0.123 61.538 61.300 0.190 0.000 1.146 212 I CB 0.263 38.332 38.000 0.114 0.000 1.074 212 I HN -0.105 nan 8.210 nan 0.000 0.402 213 M N -0.392 119.009 119.600 -0.332 0.000 4.307 213 M HA 0.531 5.010 4.480 -0.002 0.000 0.538 213 M C 0.820 176.589 176.300 -0.886 0.000 1.979 213 M CA -0.117 54.511 55.300 -1.120 0.000 0.596 213 M CB 0.059 32.226 32.600 -0.722 0.000 1.471 213 M HN -0.051 nan 8.290 nan 0.000 0.585 214 G N 1.821 110.363 108.800 -0.430 0.000 2.469 214 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.220 214 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.220 214 G C 0.899 175.676 174.900 -0.204 0.000 1.136 214 G CA 1.577 46.568 45.100 -0.182 0.000 0.759 214 G HN 0.958 nan 8.290 nan 0.000 0.562 215 W N 0.803 122.073 121.300 -0.050 0.000 2.421 215 W HA 0.101 4.760 4.660 -0.001 0.000 0.270 215 W C 2.290 178.745 176.519 -0.107 0.000 1.233 215 W CA 0.562 57.863 57.345 -0.074 0.000 1.226 215 W CB -0.278 29.143 29.460 -0.066 0.000 1.121 215 W HN 0.043 nan 8.180 nan 0.000 0.579 216 R N -0.462 119.668 120.500 -0.617 0.000 2.073 216 R HA -0.120 4.219 4.340 -0.002 0.000 0.229 216 R C 2.091 178.104 176.300 -0.478 0.000 1.120 216 R CA 1.800 57.604 56.100 -0.493 0.000 0.967 216 R CB -0.943 28.925 30.300 -0.720 0.000 0.862 216 R HN 0.270 nan 8.270 nan 0.000 0.436 217 Y N 1.090 121.100 120.300 -0.483 0.000 2.242 217 Y HA -0.149 4.400 4.550 -0.002 0.000 0.291 217 Y C 2.625 178.350 175.900 -0.293 0.000 1.137 217 Y CA 0.964 58.674 58.100 -0.650 0.000 1.181 217 Y CB -0.153 37.498 38.460 -1.348 0.000 0.989 217 Y HN -0.009 nan 8.280 nan 0.000 0.527 218 Q N -0.416 119.336 119.800 -0.081 0.000 2.170 218 Q HA -0.112 4.227 4.340 -0.002 0.000 0.203 218 Q C 2.558 178.593 176.000 0.059 0.000 0.976 218 Q CA 1.353 57.172 55.803 0.027 0.000 0.858 218 Q CB -0.792 27.971 28.738 0.041 0.000 0.907 218 Q HN 0.618 nan 8.270 nan 0.000 0.433 219 G N 0.792 109.609 108.800 0.029 0.000 2.408 219 G HA2 -0.171 3.789 3.960 -0.002 0.000 0.217 219 G HA3 -0.171 3.789 3.960 -0.002 0.000 0.217 219 G C 1.554 176.487 174.900 0.055 0.000 1.150 219 G CA 0.293 45.419 45.100 0.043 0.000 0.776 219 G HN 0.262 nan 8.290 nan 0.000 0.542 220 I N 0.325 120.940 120.570 0.074 0.000 2.252 220 I HA -0.135 4.034 4.170 -0.002 0.000 0.245 220 I C 2.756 178.976 176.117 0.172 0.000 1.102 220 I CA 0.388 61.777 61.300 0.147 0.000 1.385 220 I CB -0.217 37.955 38.000 0.287 0.000 1.064 220 I HN 0.014 nan 8.210 nan 0.000 0.414 221 V N 1.189 121.243 119.914 0.233 0.000 2.287 221 V HA -0.346 3.773 4.120 -0.002 0.000 0.248 221 V C 2.548 178.697 176.094 0.091 0.000 1.053 221 V CA 2.167 64.566 62.300 0.165 0.000 1.027 221 V CB -0.705 31.233 31.823 0.192 0.000 0.646 221 V HN 0.429 nan 8.190 nan 0.000 0.447 222 K N 0.142 120.591 120.400 0.082 0.000 2.026 222 K HA -0.168 4.151 4.320 -0.002 0.000 0.208 222 K C 2.205 178.831 176.600 0.044 0.000 1.048 222 K CA 1.554 57.874 56.287 0.055 0.000 0.929 222 K CB -0.365 32.164 32.500 0.050 0.000 0.713 222 K HN 0.410 nan 8.250 nan 0.000 0.439 223 A N 1.332 124.180 122.820 0.048 0.000 1.908 223 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 223 A C 2.121 179.723 177.584 0.031 0.000 1.181 223 A CA 1.387 53.446 52.037 0.036 0.000 0.627 223 A CB -0.603 18.419 19.000 0.037 0.000 0.818 223 A HN 0.335 nan 8.150 nan 0.000 0.445 224 L N -0.754 120.489 121.223 0.034 0.000 2.093 224 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 224 L C 2.591 179.471 176.870 0.015 0.000 1.085 224 L CA 1.731 56.583 54.840 0.020 0.000 0.755 224 L CB -0.419 41.646 42.059 0.010 0.000 0.904 224 L HN 0.475 nan 8.230 nan 0.000 0.435 225 K N 0.765 121.178 120.400 0.021 0.000 2.280 225 K HA -0.179 4.140 4.320 -0.002 0.000 0.202 225 K C 1.327 177.937 176.600 0.015 0.000 1.047 225 K CA 1.370 57.668 56.287 0.017 0.000 0.942 225 K CB 0.141 32.655 32.500 0.024 0.000 0.739 225 K HN 0.421 nan 8.250 nan 0.000 0.457 226 E N -1.125 119.085 120.200 0.017 0.000 2.481 226 E HA 0.089 4.438 4.350 -0.002 0.000 0.198 226 E C 0.563 177.170 176.600 0.012 0.000 1.027 226 E CA 0.314 56.723 56.400 0.014 0.000 0.900 226 E CB 0.757 30.467 29.700 0.016 0.000 0.993 226 E HN 0.529 nan 8.360 nan 0.000 0.482 227 G N 2.734 111.541 108.800 0.011 0.000 2.148 227 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.254 227 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.254 227 G C -0.025 174.882 174.900 0.010 0.000 0.981 227 G CA 0.389 45.495 45.100 0.009 0.000 0.670 227 G HN 0.297 nan 8.290 nan 0.000 0.528 228 D N 0.426 120.834 120.400 0.013 0.000 2.522 228 D HA 0.425 5.064 4.640 -0.002 0.000 0.218 228 D C 1.773 178.082 176.300 0.015 0.000 1.149 228 D CA -0.611 53.397 54.000 0.014 0.000 0.981 228 D CB -0.401 40.408 40.800 0.015 0.000 1.041 228 D HN 0.312 nan 8.370 nan 0.000 0.518 229 I N 1.617 122.195 120.570 0.013 0.000 2.315 229 I HA -0.269 3.900 4.170 -0.002 0.000 0.248 229 I C 2.100 178.225 176.117 0.014 0.000 1.117 229 I CA 0.645 61.953 61.300 0.014 0.000 1.404 229 I CB 0.064 38.070 38.000 0.010 0.000 1.071 229 I HN 0.293 nan 8.210 nan 0.000 0.419 230 Q N 0.463 120.271 119.800 0.012 0.000 2.096 230 Q HA -0.177 4.162 4.340 -0.002 0.000 0.204 230 Q C 2.250 178.257 176.000 0.012 0.000 0.982 230 Q CA 2.190 58.000 55.803 0.011 0.000 0.850 230 Q CB -0.498 28.246 28.738 0.009 0.000 0.901 230 Q HN 0.389 nan 8.270 nan 0.000 0.422 231 T N -0.121 114.442 114.554 0.014 0.000 2.777 231 T HA -0.077 4.272 4.350 -0.002 0.000 0.266 231 T C 1.685 176.395 174.700 0.016 0.000 1.040 231 T CA 1.105 63.213 62.100 0.015 0.000 1.141 231 T CB -0.385 68.493 68.868 0.017 0.000 0.868 231 T HN 0.414 nan 8.240 nan 0.000 0.444 232 A N 1.436 124.270 122.820 0.023 0.000 1.902 232 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 232 A C 2.273 179.875 177.584 0.029 0.000 1.181 232 A CA 1.509 53.566 52.037 0.034 0.000 0.623 232 A CB -0.606 18.418 19.000 0.040 0.000 0.818 232 A HN 0.538 nan 8.150 nan 0.000 0.443 233 Q N -0.463 119.351 119.800 0.023 0.000 2.079 233 Q HA -0.148 4.191 4.340 -0.002 0.000 0.200 233 Q C 2.094 178.100 176.000 0.010 0.000 0.974 233 Q CA 1.585 57.400 55.803 0.020 0.000 0.840 233 Q CB -0.184 28.564 28.738 0.017 0.000 0.898 233 Q HN 0.637 nan 8.270 nan 0.000 0.430 234 K N 0.534 120.938 120.400 0.006 0.000 2.057 234 K HA -0.118 4.201 4.320 -0.002 0.000 0.207 234 K C 2.065 178.656 176.600 -0.015 0.000 1.049 234 K CA 0.989 57.276 56.287 -0.000 0.000 0.931 234 K CB -0.080 32.422 32.500 0.004 0.000 0.714 234 K HN 0.159 nan 8.250 nan 0.000 0.440 235 L N 0.570 121.778 121.223 -0.025 0.000 2.056 235 L HA -0.205 4.134 4.340 -0.002 0.000 0.207 235 L C 2.682 179.489 176.870 -0.105 0.000 1.078 235 L CA 1.033 55.829 54.840 -0.073 0.000 0.749 235 L CB -0.261 41.749 42.059 -0.081 0.000 0.901 235 L HN 0.185 nan 8.230 nan 0.000 0.433 236 Q N -0.237 119.536 119.800 -0.046 0.000 2.119 236 Q HA -0.161 4.178 4.340 -0.002 0.000 0.201 236 Q C 2.045 178.036 176.000 -0.015 0.000 0.972 236 Q CA 2.170 57.962 55.803 -0.017 0.000 0.847 236 Q CB -0.269 28.504 28.738 0.059 0.000 0.903 236 Q HN 0.318 nan 8.270 nan 0.000 0.433 237 T N 0.972 115.520 114.554 -0.009 0.000 2.746 237 T HA -0.125 4.224 4.350 -0.002 0.000 0.267 237 T C 1.340 176.030 174.700 -0.016 0.000 1.039 237 T CA 1.395 63.493 62.100 -0.003 0.000 1.142 237 T CB -0.163 68.706 68.868 0.001 0.000 0.866 237 T HN 0.310 nan 8.240 nan 0.000 0.444 238 E N 0.614 120.792 120.200 -0.036 0.000 2.077 238 E HA -0.072 4.277 4.350 -0.002 0.000 0.193 238 E C 2.581 179.143 176.600 -0.064 0.000 0.989 238 E CA 0.698 57.073 56.400 -0.043 0.000 0.800 238 E CB -0.714 28.956 29.700 -0.050 0.000 0.746 238 E HN 0.503 nan 8.360 nan 0.000 0.452 239 C N 1.045 120.275 119.300 -0.117 0.000 2.425 239 C HA -0.080 4.379 4.460 -0.002 0.000 0.277 239 C C 2.385 177.371 174.990 -0.006 0.000 1.280 239 C CA 0.560 59.507 59.018 -0.119 0.000 1.744 239 C CB -1.344 26.252 27.740 -0.241 0.000 1.989 239 C HN 0.504 nan 8.230 nan 0.000 0.491 240 N N 0.392 119.098 118.700 0.010 0.000 2.244 240 N HA -0.116 4.623 4.740 -0.002 0.000 0.183 240 N C 1.717 177.239 175.510 0.019 0.000 1.016 240 N CA 0.825 53.895 53.050 0.033 0.000 0.866 240 N CB -0.095 38.412 38.487 0.035 0.000 0.980 240 N HN 0.611 nan 8.380 nan 0.000 0.430 241 K N 0.673 121.078 120.400 0.008 0.000 2.057 241 K HA -0.068 4.251 4.320 -0.002 0.000 0.207 241 K C 2.013 178.619 176.600 0.010 0.000 1.049 241 K CA 0.869 57.161 56.287 0.009 0.000 0.931 241 K CB -0.062 32.442 32.500 0.008 0.000 0.714 241 K HN 0.003 nan 8.250 nan 0.000 0.440 242 V N 1.758 121.678 119.914 0.009 0.000 2.358 242 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 242 V C 2.149 178.253 176.094 0.017 0.000 1.047 242 V CA 1.558 63.866 62.300 0.014 0.000 1.035 242 V CB -0.345 31.486 31.823 0.013 0.000 0.658 242 V HN 0.268 nan 8.190 nan 0.000 0.452 243 I N 0.102 120.690 120.570 0.031 0.000 2.361 243 I HA -0.224 3.945 4.170 -0.002 0.000 0.251 243 I C 2.210 178.329 176.117 0.005 0.000 1.133 243 I CA 1.373 62.693 61.300 0.034 0.000 1.413 243 I CB -0.477 37.562 38.000 0.066 0.000 1.073 243 I HN 0.315 nan 8.210 nan 0.000 0.424 244 D N 0.773 121.174 120.400 0.003 0.000 2.104 244 D HA -0.201 4.438 4.640 -0.002 0.000 0.194 244 D C 1.962 178.240 176.300 -0.037 0.000 0.994 244 D CA 1.209 55.203 54.000 -0.010 0.000 0.830 244 D CB -0.280 40.520 40.800 0.000 0.000 0.959 244 D HN 0.162 nan 8.370 nan 0.000 0.452 245 L N 0.411 121.612 121.223 -0.037 0.000 2.027 245 L HA -0.074 4.265 4.340 -0.002 0.000 0.206 245 L C 2.108 178.894 176.870 -0.139 0.000 1.074 245 L CA 1.442 56.235 54.840 -0.078 0.000 0.745 245 L CB -0.627 41.413 42.059 -0.033 0.000 0.898 245 L HN 0.048 nan 8.230 nan 0.000 0.433 246 L N -0.903 120.272 121.223 -0.081 0.000 2.079 246 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 246 L C 2.542 179.343 176.870 -0.114 0.000 1.081 246 L CA 1.414 56.203 54.840 -0.085 0.000 0.752 246 L CB -0.540 41.503 42.059 -0.026 0.000 0.896 246 L HN 0.305 nan 8.230 nan 0.000 0.433 247 I N -0.300 120.216 120.570 -0.091 0.000 2.315 247 I HA -0.275 3.894 4.170 -0.002 0.000 0.248 247 I C 2.498 178.540 176.117 -0.124 0.000 1.117 247 I CA 1.311 62.559 61.300 -0.086 0.000 1.404 247 I CB -0.209 37.761 38.000 -0.051 0.000 1.071 247 I HN 0.226 nan 8.210 nan 0.000 0.419 248 K N 0.277 120.568 120.400 -0.183 0.000 2.057 248 K HA -0.148 4.171 4.320 -0.002 0.000 0.206 248 K C 2.095 178.414 176.600 -0.468 0.000 1.050 248 K CA 2.027 58.152 56.287 -0.271 0.000 0.935 248 K CB -0.294 32.006 32.500 -0.332 0.000 0.715 248 K HN 0.445 nan 8.250 nan 0.000 0.439 249 T N -2.204 112.009 114.554 -0.569 0.000 3.055 249 T HA 0.144 4.493 4.350 -0.002 0.000 0.265 249 T C 0.780 175.382 174.700 -0.163 0.000 1.111 249 T CA 0.348 62.161 62.100 -0.479 0.000 1.118 249 T CB 0.130 68.791 68.868 -0.345 0.000 0.909 249 T HN 0.299 nan 8.240 nan 0.000 0.501 250 G N -0.023 108.691 108.800 -0.143 0.000 3.233 250 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.686 250 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.686 250 G C 0.160 174.974 174.900 -0.143 0.000 1.153 250 G CA -0.501 44.536 45.100 -0.106 0.000 0.853 250 G HN 0.220 nan 8.290 nan 0.000 0.582 251 V N 3.319 123.108 119.914 -0.209 0.000 2.244 251 V HA -0.074 4.045 4.120 -0.002 0.000 0.244 251 V C 2.690 178.763 176.094 -0.035 0.000 1.042 251 V CA 2.651 64.860 62.300 -0.152 0.000 1.006 251 V CB -0.825 30.894 31.823 -0.173 0.000 0.641 251 V HN 0.703 nan 8.190 nan 0.000 0.446 252 F N 1.599 121.454 119.950 -0.158 0.000 2.102 252 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 252 F C 2.646 178.343 175.800 -0.171 0.000 1.105 252 F CA 1.716 59.599 58.000 -0.196 0.000 1.239 252 F CB -1.381 37.424 39.000 -0.326 0.000 0.991 252 F HN 0.243 nan 8.300 nan 0.000 0.474 253 R N 0.260 120.745 120.500 -0.025 0.000 2.092 253 R HA 0.005 4.344 4.340 -0.002 0.000 0.231 253 R C 2.437 178.741 176.300 0.007 0.000 1.119 253 R CA 1.436 57.524 56.100 -0.020 0.000 0.970 253 R CB -1.542 28.739 30.300 -0.031 0.000 0.864 253 R HN 0.254 nan 8.270 nan 0.000 0.440 254 G N 1.862 110.661 108.800 -0.002 0.000 2.418 254 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.217 254 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.217 254 G C 1.536 176.460 174.900 0.039 0.000 1.158 254 G CA 0.715 45.824 45.100 0.014 0.000 0.771 254 G HN 0.177 nan 8.290 nan 0.000 0.545 255 L N -0.032 121.215 121.223 0.040 0.000 2.017 255 L HA -0.066 4.273 4.340 -0.002 0.000 0.208 255 L C 2.966 179.848 176.870 0.019 0.000 1.073 255 L CA 1.385 56.250 54.840 0.042 0.000 0.745 255 L CB -0.285 41.805 42.059 0.053 0.000 0.894 255 L HN 0.169 nan 8.230 nan 0.000 0.432 256 K N -0.811 119.592 120.400 0.005 0.000 2.147 256 K HA -0.121 4.198 4.320 -0.002 0.000 0.205 256 K C 2.057 178.647 176.600 -0.016 0.000 1.049 256 K CA 1.646 57.917 56.287 -0.027 0.000 0.936 256 K CB -0.229 32.248 32.500 -0.038 0.000 0.722 256 K HN 0.276 nan 8.250 nan 0.000 0.446 257 T N 0.857 115.419 114.554 0.014 0.000 2.777 257 T HA -0.086 4.263 4.350 -0.002 0.000 0.266 257 T C 1.986 176.746 174.700 0.100 0.000 1.040 257 T CA 0.985 63.102 62.100 0.029 0.000 1.141 257 T CB -0.102 68.828 68.868 0.103 0.000 0.868 257 T HN -0.061 nan 8.240 nan 0.000 0.444 258 V N 1.567 121.563 119.914 0.137 0.000 2.407 258 V HA -0.112 4.007 4.120 -0.002 0.000 0.248 258 V C 2.401 178.539 176.094 0.074 0.000 1.055 258 V CA 1.459 63.861 62.300 0.170 0.000 1.049 258 V CB -0.610 31.284 31.823 0.118 0.000 0.662 258 V HN 0.440 nan 8.190 nan 0.000 0.455 259 L N -0.746 120.468 121.223 -0.015 0.000 2.217 259 L HA -0.154 4.185 4.340 -0.002 0.000 0.211 259 L C 2.501 179.297 176.870 -0.124 0.000 1.107 259 L CA 1.452 56.213 54.840 -0.133 0.000 0.783 259 L CB -0.735 41.226 42.059 -0.163 0.000 0.919 259 L HN 0.495 nan 8.230 nan 0.000 0.442 260 H N -0.588 118.361 119.070 -0.203 0.000 2.357 260 H HA -0.185 4.370 4.556 -0.001 0.000 0.301 260 H C 1.797 176.958 175.328 -0.278 0.000 1.082 260 H CA 1.650 57.526 56.048 -0.287 0.000 1.342 260 H CB 0.162 29.667 29.762 -0.428 0.000 1.389 260 H HN 0.269 nan 8.280 nan 0.000 0.511 261 Y N 0.112 120.327 120.300 -0.142 0.000 2.616 261 Y HA 0.007 4.556 4.550 -0.002 0.000 0.296 261 Y C 2.091 177.911 175.900 -0.132 0.000 1.154 261 Y CA 0.511 58.509 58.100 -0.170 0.000 1.325 261 Y CB -0.000 38.433 38.460 -0.044 0.000 1.007 261 Y HN 0.219 nan 8.280 nan 0.000 0.542 262 M N -0.865 118.718 119.600 -0.028 0.000 2.383 262 M HA 0.051 4.530 4.480 -0.002 0.000 0.247 262 M C -0.179 176.053 176.300 -0.114 0.000 1.117 262 M CA 0.396 55.662 55.300 -0.056 0.000 0.995 262 M CB 0.435 32.955 32.600 -0.134 0.000 1.480 262 M HN 0.003 nan 8.290 nan 0.000 0.485 263 D N 0.044 120.353 120.400 -0.151 0.000 2.907 263 D HA -0.142 4.497 4.640 -0.002 0.000 0.226 263 D C 0.573 176.799 176.300 -0.123 0.000 1.141 263 D CA 0.318 54.236 54.000 -0.137 0.000 0.779 263 D CB -0.852 39.905 40.800 -0.071 0.000 1.095 263 D HN 0.208 nan 8.370 nan 0.000 0.430 264 V N -1.043 118.766 119.914 -0.175 0.000 2.806 264 V HA 0.076 4.195 4.120 -0.002 0.000 0.239 264 V C 1.096 177.126 176.094 -0.108 0.000 1.113 264 V CA 0.433 62.629 62.300 -0.174 0.000 1.137 264 V CB 0.940 32.545 31.823 -0.362 0.000 0.865 264 V HN 0.046 nan 8.190 nan 0.000 0.482 265 V N 0.977 120.837 119.914 -0.090 0.000 2.370 265 V HA 0.282 4.402 4.120 -0.002 0.000 0.279 265 V C 1.211 177.341 176.094 0.060 0.000 1.029 265 V CA 0.254 62.529 62.300 -0.042 0.000 0.870 265 V CB 1.297 33.081 31.823 -0.066 0.000 0.984 265 V HN 0.353 nan 8.190 nan 0.000 0.451 266 S N 3.831 119.550 115.700 0.032 0.000 2.356 266 S HA -0.032 4.437 4.470 -0.002 0.000 0.223 266 S C 0.605 175.194 174.600 -0.018 0.000 1.032 266 S CA 1.027 59.267 58.200 0.066 0.000 1.005 266 S CB 0.131 63.341 63.200 0.017 0.000 0.867 266 S HN 0.537 nan 8.310 nan 0.000 0.449 267 V N 3.472 123.334 119.914 -0.086 0.000 2.409 267 V HA 0.288 4.407 4.120 -0.002 0.000 0.290 267 V C -2.213 173.798 176.094 -0.137 0.000 1.017 267 V CA -1.550 60.654 62.300 -0.160 0.000 0.841 267 V CB 1.815 33.600 31.823 -0.064 0.000 1.003 267 V HN 0.169 nan 8.190 nan 0.000 0.426 268 P HA 0.106 nan 4.420 nan 0.000 0.258 268 P C -0.135 177.141 177.300 -0.040 0.000 1.559 268 P CA 0.024 63.051 63.100 -0.123 0.000 0.855 268 P CB 0.261 31.860 31.700 -0.169 0.000 1.594 269 L N 0.021 121.251 121.223 0.012 0.000 2.399 269 L HA 0.269 4.608 4.340 -0.002 0.000 0.266 269 L C 0.988 177.967 176.870 0.181 0.000 1.114 269 L CA -0.430 54.455 54.840 0.075 0.000 0.804 269 L CB 0.740 42.842 42.059 0.071 0.000 1.146 269 L HN 0.078 nan 8.230 nan 0.000 0.451 270 C N 1.562 120.956 119.300 0.157 0.000 2.345 270 C HA 0.530 4.989 4.460 -0.002 0.000 0.370 270 C C 0.776 175.872 174.990 0.176 0.000 1.209 270 C CA -0.946 58.201 59.018 0.215 0.000 2.133 270 C CB 1.746 29.469 27.740 -0.028 0.000 2.293 270 C HN 0.662 nan 8.230 nan 0.000 0.544 271 R N 1.445 122.010 120.500 0.108 0.000 2.490 271 R HA 0.236 4.575 4.340 -0.002 0.000 0.278 271 R C -0.199 176.178 176.300 0.128 0.000 1.069 271 R CA -0.477 55.570 56.100 -0.087 0.000 1.080 271 R CB 0.467 30.552 30.300 -0.358 0.000 1.030 271 R HN 0.546 nan 8.270 nan 0.000 0.491 272 K N 2.811 123.226 120.400 0.025 0.000 2.469 272 K HA 0.024 4.343 4.320 -0.002 0.000 0.274 272 K C -1.228 175.362 176.600 -0.016 0.000 0.983 272 K CA -1.103 55.199 56.287 0.025 0.000 0.974 272 K CB 0.268 32.764 32.500 -0.008 0.000 0.913 272 K HN 0.450 nan 8.250 nan 0.000 0.493 273 P HA -0.020 nan 4.420 nan 0.000 0.242 273 P C -0.126 177.132 177.300 -0.071 0.000 1.197 273 P CA 0.132 63.177 63.100 -0.093 0.000 0.765 273 P CB 0.156 31.777 31.700 -0.131 0.000 0.936 274 F N 1.477 121.444 119.950 0.028 0.000 2.607 274 F HA 0.292 4.819 4.527 -0.000 0.000 0.374 274 F C 1.854 177.671 175.800 0.029 0.000 1.104 274 F CA 0.568 58.590 58.000 0.037 0.000 1.296 274 F CB 0.051 39.094 39.000 0.073 0.000 1.085 274 F HN -0.081 nan 8.300 nan 0.000 0.584 275 G N 3.343 112.282 108.800 0.231 0.000 2.535 275 G HA2 0.601 4.560 3.960 -0.002 0.000 0.303 275 G HA3 0.601 4.560 3.960 -0.002 0.000 0.303 275 G C -2.636 172.343 174.900 0.132 0.000 1.237 275 G CA -1.363 43.821 45.100 0.140 0.000 0.986 275 G HN 0.418 nan 8.290 nan 0.000 0.494 276 P HA 0.245 nan 4.420 nan 0.000 0.276 276 P C -0.126 177.227 177.300 0.089 0.000 1.261 276 P CA -0.385 62.761 63.100 0.077 0.000 0.800 276 P CB 1.100 32.834 31.700 0.055 0.000 1.066 277 V N 1.595 121.562 119.914 0.088 0.000 2.655 277 V HA -0.012 4.107 4.120 -0.002 0.000 0.300 277 V C 1.073 177.258 176.094 0.151 0.000 1.044 277 V CA 0.151 62.527 62.300 0.128 0.000 1.095 277 V CB -0.109 31.792 31.823 0.130 0.000 0.952 277 V HN 0.601 nan 8.190 nan 0.000 0.485 278 D N 3.573 124.103 120.400 0.217 0.000 2.434 278 D HA -0.006 4.633 4.640 -0.002 0.000 0.252 278 D C 1.196 177.553 176.300 0.095 0.000 1.185 278 D CA 0.243 54.326 54.000 0.138 0.000 0.886 278 D CB 0.952 41.827 40.800 0.124 0.000 1.148 278 D HN 0.677 nan 8.370 nan 0.000 0.483 279 E N 2.579 122.802 120.200 0.039 0.000 2.273 279 E HA -0.241 4.108 4.350 -0.002 0.000 0.198 279 E C 1.763 178.349 176.600 -0.022 0.000 1.002 279 E CA 0.907 57.327 56.400 0.033 0.000 0.828 279 E CB 0.098 29.812 29.700 0.023 0.000 0.747 279 E HN 0.589 nan 8.360 nan 0.000 0.491 280 K N -0.068 120.244 120.400 -0.147 0.000 2.360 280 K HA -0.162 4.157 4.320 -0.002 0.000 0.201 280 K C 0.864 177.310 176.600 -0.256 0.000 1.046 280 K CA 1.209 57.347 56.287 -0.248 0.000 0.945 280 K CB -0.066 32.202 32.500 -0.387 0.000 0.750 280 K HN 0.185 nan 8.250 nan 0.000 0.464 281 Y N 1.101 121.422 120.300 0.035 0.000 2.478 281 Y HA 0.228 4.777 4.550 -0.003 0.000 0.261 281 Y C 1.774 177.701 175.900 0.046 0.000 1.127 281 Y CA -0.354 57.768 58.100 0.037 0.000 1.288 281 Y CB 0.053 38.538 38.460 0.042 0.000 1.084 281 Y HN -0.097 nan 8.280 nan 0.000 0.530 282 L N 0.300 121.629 121.223 0.176 0.000 2.127 282 L HA -0.165 4.174 4.340 -0.002 0.000 0.211 282 L C -0.548 176.352 176.870 0.051 0.000 1.089 282 L CA 1.255 56.185 54.840 0.150 0.000 0.757 282 L CB -1.541 40.609 42.059 0.153 0.000 0.899 282 L HN 0.182 nan 8.230 nan 0.000 0.434 283 P HA -0.157 nan 4.420 nan 0.000 0.214 283 P C 1.346 178.643 177.300 -0.006 0.000 1.162 283 P CA 1.254 64.346 63.100 -0.013 0.000 0.879 283 P CB 0.080 31.780 31.700 -0.001 0.000 0.786 284 E N -0.644 119.586 120.200 0.050 0.000 2.110 284 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 284 E C 1.974 178.602 176.600 0.047 0.000 0.988 284 E CA 0.919 57.353 56.400 0.057 0.000 0.804 284 E CB -0.612 29.150 29.700 0.104 0.000 0.745 284 E HN 0.223 nan 8.360 nan 0.000 0.458 285 L N 0.741 122.007 121.223 0.072 0.000 2.156 285 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 285 L C 2.539 179.423 176.870 0.023 0.000 1.095 285 L CA 0.951 55.846 54.840 0.091 0.000 0.770 285 L CB -0.234 41.932 42.059 0.178 0.000 0.914 285 L HN 0.018 nan 8.230 nan 0.000 0.439 286 K N 0.204 120.510 120.400 -0.156 0.000 2.057 286 K HA -0.146 4.174 4.320 -0.002 0.000 0.206 286 K C 2.202 178.694 176.600 -0.180 0.000 1.050 286 K CA 1.284 57.312 56.287 -0.433 0.000 0.935 286 K CB -0.073 32.084 32.500 -0.573 0.000 0.715 286 K HN 0.270 nan 8.250 nan 0.000 0.439 287 A N 1.300 124.064 122.820 -0.095 0.000 1.902 287 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 287 A C 2.017 179.601 177.584 0.001 0.000 1.181 287 A CA 1.219 53.233 52.037 -0.039 0.000 0.623 287 A CB -0.580 18.409 19.000 -0.018 0.000 0.818 287 A HN 0.340 nan 8.150 nan 0.000 0.443 288 L N -0.070 121.166 121.223 0.021 0.000 2.042 288 L HA -0.108 4.231 4.340 -0.002 0.000 0.210 288 L C 2.616 179.533 176.870 0.078 0.000 1.076 288 L CA 2.323 57.195 54.840 0.053 0.000 0.749 288 L CB -0.839 41.257 42.059 0.060 0.000 0.893 288 L HN 0.341 nan 8.230 nan 0.000 0.432 289 A N -1.228 121.639 122.820 0.079 0.000 1.902 289 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 289 A C 2.155 179.797 177.584 0.096 0.000 1.181 289 A CA 1.606 53.711 52.037 0.114 0.000 0.623 289 A CB -0.530 18.559 19.000 0.148 0.000 0.818 289 A HN 0.594 nan 8.150 nan 0.000 0.443 290 Q N -0.506 119.323 119.800 0.048 0.000 2.020 290 Q HA -0.233 4.106 4.340 -0.002 0.000 0.202 290 Q C 2.228 178.263 176.000 0.058 0.000 0.982 290 Q CA 1.942 57.767 55.803 0.037 0.000 0.838 290 Q CB -0.724 28.016 28.738 0.003 0.000 0.899 290 Q HN 0.898 nan 8.270 nan 0.000 0.423 291 Q N 0.310 120.147 119.800 0.061 0.000 2.077 291 Q HA -0.164 4.175 4.340 -0.002 0.000 0.206 291 Q C 2.188 178.263 176.000 0.125 0.000 0.989 291 Q CA 1.273 57.121 55.803 0.076 0.000 0.853 291 Q CB -0.123 28.657 28.738 0.070 0.000 0.907 291 Q HN 0.352 nan 8.270 nan 0.000 0.418 292 L N -0.145 121.186 121.223 0.180 0.000 2.083 292 L HA -0.205 4.134 4.340 -0.002 0.000 0.209 292 L C 2.640 179.663 176.870 0.254 0.000 1.083 292 L CA 1.094 56.130 54.840 0.326 0.000 0.752 292 L CB -0.360 41.937 42.059 0.398 0.000 0.899 292 L HN 0.389 nan 8.230 nan 0.000 0.433 293 M N -1.104 118.593 119.600 0.160 0.000 2.229 293 M HA -0.163 4.316 4.480 -0.002 0.000 0.264 293 M C 2.197 178.499 176.300 0.003 0.000 1.063 293 M CA 1.248 56.595 55.300 0.078 0.000 1.114 293 M CB -0.267 32.381 32.600 0.080 0.000 1.387 293 M HN 0.235 nan 8.290 nan 0.000 0.420 294 Q N 0.316 120.130 119.800 0.023 0.000 2.230 294 Q HA -0.093 4.246 4.340 -0.002 0.000 0.202 294 Q C 1.508 177.489 176.000 -0.032 0.000 0.963 294 Q CA 1.122 56.922 55.803 -0.005 0.000 0.866 294 Q CB -0.413 28.333 28.738 0.013 0.000 0.931 294 Q HN 0.594 nan 8.270 nan 0.000 0.452 295 E N 0.457 120.648 120.200 -0.014 0.000 2.268 295 E HA -0.087 4.262 4.350 -0.002 0.000 0.195 295 E C 1.166 177.633 176.600 -0.221 0.000 0.995 295 E CA 0.393 56.770 56.400 -0.037 0.000 0.836 295 E CB 0.261 30.046 29.700 0.142 0.000 0.763 295 E HN 0.164 nan 8.360 nan 0.000 0.491 296 R N -0.084 120.216 120.500 -0.335 0.000 2.393 296 R HA 0.148 4.487 4.340 -0.002 0.000 0.244 296 R C 0.628 176.786 176.300 -0.236 0.000 0.920 296 R CA 0.405 56.250 56.100 -0.425 0.000 1.076 296 R CB 0.825 30.753 30.300 -0.621 0.000 1.119 296 R HN 0.132 nan 8.270 nan 0.000 0.524 297 G N 0.000 108.708 108.800 -0.153 0.000 5.446 297 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 297 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 297 G CA 0.000 45.040 45.100 -0.100 0.000 0.502 297 G HN 0.000 nan 8.290 nan 0.000 0.925