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 2br0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF IEXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXX? 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 0.000 176.357 176.300 0.095 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.636 32.600 0.061 0.000 1.302 2 I N 4.861 125.498 120.570 0.112 0.000 2.389 2 I HA 0.545 4.716 4.170 0.002 0.000 0.288 2 I C -0.777 175.462 176.117 0.203 0.000 0.999 2 I CA -0.980 60.435 61.300 0.193 0.000 1.129 2 I CB 1.983 40.080 38.000 0.161 0.000 1.288 2 I HN 0.368 nan 8.210 nan 0.000 0.444 3 V N 7.171 127.231 119.914 0.243 0.000 2.483 3 V HA 0.421 4.542 4.120 0.002 0.000 0.295 3 V C -0.353 175.890 176.094 0.248 0.000 1.035 3 V CA -0.665 61.781 62.300 0.243 0.000 0.896 3 V CB 2.208 34.190 31.823 0.265 0.000 0.986 3 V HN 0.488 nan 8.190 nan 0.000 0.447 4 L N 5.514 126.874 121.223 0.229 0.000 2.316 4 L HA 0.608 4.949 4.340 0.002 0.000 0.280 4 L C -1.088 175.895 176.870 0.188 0.000 1.006 4 L CA -0.352 54.593 54.840 0.176 0.000 0.836 4 L CB 1.013 43.139 42.059 0.112 0.000 1.221 4 L HN 0.615 nan 8.230 nan 0.000 0.418 5 F N 5.932 125.874 119.950 -0.013 0.000 2.408 5 F HA 0.662 5.191 4.527 0.003 0.000 0.344 5 F C -0.896 174.784 175.800 -0.200 0.000 1.112 5 F CA -0.577 57.310 58.000 -0.189 0.000 1.096 5 F CB 1.362 40.230 39.000 -0.219 0.000 1.129 5 F HN 0.119 nan 8.300 nan 0.000 0.486 6 V N 5.779 125.132 119.914 -0.935 0.000 2.448 6 V HA 0.331 4.452 4.120 0.002 0.000 0.295 6 V C -0.982 174.389 176.094 -1.206 0.000 1.025 6 V CA -0.755 61.073 62.300 -0.786 0.000 0.859 6 V CB 1.551 33.155 31.823 -0.364 0.000 0.988 6 V HN 0.705 nan 8.190 nan 0.000 0.431 7 D N 4.332 124.229 120.400 -0.839 0.000 2.473 7 D HA 0.328 4.969 4.640 0.002 0.000 0.253 7 D C -0.826 175.321 176.300 -0.255 0.000 1.233 7 D CA -0.434 53.141 54.000 -0.708 0.000 0.908 7 D CB 1.148 41.632 40.800 -0.527 0.000 1.170 7 D HN 0.177 nan 8.370 nan 0.000 0.558 8 F N 1.972 121.716 119.950 -0.343 0.000 2.578 8 F HA 0.144 4.672 4.527 0.002 0.000 0.381 8 F C 1.250 176.986 175.800 -0.107 0.000 1.069 8 F CA -0.686 57.165 58.000 -0.249 0.000 1.231 8 F CB -0.010 38.732 39.000 -0.430 0.000 1.086 8 F HN 0.135 nan 8.300 nan 0.000 0.564 9 D N 3.395 123.868 120.400 0.121 0.000 2.424 9 D HA -0.022 4.619 4.640 0.002 0.000 0.244 9 D C 0.596 176.904 176.300 0.012 0.000 1.134 9 D CA 0.053 54.157 54.000 0.174 0.000 0.881 9 D CB 0.068 41.025 40.800 0.262 0.000 1.191 9 D HN 0.671 nan 8.370 nan 0.000 0.445 10 Y N -0.125 120.301 120.300 0.209 0.000 2.933 10 Y HA -0.371 4.180 4.550 0.002 0.000 0.217 10 Y C 0.919 176.878 175.900 0.098 0.000 1.119 10 Y CA -0.427 57.726 58.100 0.088 0.000 0.949 10 Y CB -2.352 36.157 38.460 0.081 0.000 1.159 10 Y HN 0.281 nan 8.280 nan 0.000 0.511 11 F N 1.238 121.088 119.950 -0.167 0.000 2.050 11 F HA -0.395 4.133 4.527 0.002 0.000 0.294 11 F C 2.241 177.972 175.800 -0.114 0.000 1.113 11 F CA 2.337 60.255 58.000 -0.137 0.000 1.225 11 F CB -0.852 38.158 39.000 0.018 0.000 0.953 11 F HN 0.371 nan 8.300 nan 0.000 0.501 12 Y N 0.063 120.073 120.300 -0.483 0.000 2.128 12 Y HA -0.168 4.383 4.550 0.002 0.000 0.284 12 Y C 2.668 178.157 175.900 -0.685 0.000 1.154 12 Y CA 0.836 58.310 58.100 -1.044 0.000 1.149 12 Y CB -1.898 36.049 38.460 -0.855 0.000 0.976 12 Y HN 0.185 nan 8.280 nan 0.000 0.505 13 A N -0.226 122.527 122.820 -0.112 0.000 1.898 13 A HA -0.246 4.075 4.320 0.002 0.000 0.216 13 A C 2.306 179.899 177.584 0.016 0.000 1.181 13 A CA 1.712 53.765 52.037 0.027 0.000 0.620 13 A CB -0.881 18.241 19.000 0.203 0.000 0.819 13 A HN 0.520 nan 8.150 nan 0.000 0.442 14 Q N -0.370 119.342 119.800 -0.146 0.000 2.170 14 Q HA -0.117 4.224 4.340 0.002 0.000 0.203 14 Q C 1.902 177.779 176.000 -0.204 0.000 0.976 14 Q CA 1.662 57.302 55.803 -0.273 0.000 0.858 14 Q CB -0.161 28.108 28.738 -0.783 0.000 0.907 14 Q HN 0.427 nan 8.270 nan 0.000 0.433 15 V N 1.101 120.821 119.914 -0.322 0.000 2.358 15 V HA -0.200 3.921 4.120 0.002 0.000 0.246 15 V C 2.145 178.193 176.094 -0.076 0.000 1.047 15 V CA 1.691 63.842 62.300 -0.247 0.000 1.035 15 V CB -0.376 31.233 31.823 -0.357 0.000 0.658 15 V HN 0.352 nan 8.190 nan 0.000 0.452 16 E N 0.060 120.233 120.200 -0.045 0.000 2.153 16 E HA -0.220 4.131 4.350 0.002 0.000 0.194 16 E C 2.177 178.792 176.600 0.025 0.000 0.988 16 E CA 1.125 57.547 56.400 0.037 0.000 0.811 16 E CB -0.165 29.569 29.700 0.057 0.000 0.746 16 E HN 0.697 nan 8.360 nan 0.000 0.466 17 E N 0.242 120.454 120.200 0.019 0.000 2.106 17 E HA -0.100 4.251 4.350 0.002 0.000 0.192 17 E C 2.193 178.804 176.600 0.019 0.000 0.984 17 E CA 0.802 57.226 56.400 0.039 0.000 0.806 17 E CB 0.119 29.871 29.700 0.086 0.000 0.750 17 E HN 0.038 nan 8.360 nan 0.000 0.458 18 V N 1.045 120.954 119.914 -0.007 0.000 2.379 18 V HA -0.201 3.920 4.120 0.002 0.000 0.245 18 V C 2.038 178.131 176.094 -0.002 0.000 1.044 18 V CA 1.137 63.430 62.300 -0.011 0.000 1.036 18 V CB -0.199 31.603 31.823 -0.034 0.000 0.664 18 V HN 0.197 nan 8.190 nan 0.000 0.453 19 L N 0.041 121.266 121.223 0.003 0.000 2.465 19 L HA 0.068 4.409 4.340 0.002 0.000 0.224 19 L C 1.113 177.991 176.870 0.014 0.000 1.145 19 L CA 1.444 56.289 54.840 0.009 0.000 0.834 19 L CB -0.819 41.249 42.059 0.016 0.000 0.944 19 L HN 0.495 nan 8.230 nan 0.000 0.451 20 N N -0.723 117.988 118.700 0.018 0.000 2.751 20 N HA 0.118 4.859 4.740 0.002 0.000 0.234 20 N C -2.137 173.387 175.510 0.023 0.000 1.403 20 N CA -0.712 52.351 53.050 0.021 0.000 0.747 20 N CB 1.151 39.654 38.487 0.026 0.000 1.326 20 N HN -0.197 nan 8.380 nan 0.000 0.532 21 P HA -0.181 nan 4.420 nan 0.000 0.220 21 P C 1.213 178.528 177.300 0.025 0.000 1.144 21 P CA 1.156 64.269 63.100 0.023 0.000 0.800 21 P CB 0.142 31.852 31.700 0.017 0.000 0.772 22 S N -0.965 114.749 115.700 0.023 0.000 2.547 22 S HA -0.044 4.427 4.470 0.002 0.000 0.235 22 S C 1.917 176.532 174.600 0.026 0.000 0.980 22 S CA 0.418 58.631 58.200 0.022 0.000 0.941 22 S CB -1.382 61.831 63.200 0.020 0.000 0.763 22 S HN 0.133 nan 8.310 nan 0.000 0.532 23 L N 0.142 121.383 121.223 0.030 0.000 2.313 23 L HA 0.144 4.485 4.340 0.002 0.000 0.214 23 L C 0.964 177.857 176.870 0.038 0.000 1.119 23 L CA 0.364 55.224 54.840 0.033 0.000 0.809 23 L CB -0.344 41.738 42.059 0.038 0.000 0.933 23 L HN 0.199 nan 8.230 nan 0.000 0.449 24 K N 0.464 120.889 120.400 0.042 0.000 2.530 24 K HA 0.039 4.360 4.320 0.002 0.000 0.280 24 K C 1.160 177.781 176.600 0.035 0.000 1.004 24 K CA 0.798 57.113 56.287 0.048 0.000 1.071 24 K CB 0.146 32.672 32.500 0.044 0.000 0.876 24 K HN 0.294 nan 8.250 nan 0.000 0.487 25 G N 2.413 111.231 108.800 0.031 0.000 2.253 25 G HA2 -0.308 3.653 3.960 0.002 0.000 0.251 25 G HA3 -0.308 3.653 3.960 0.002 0.000 0.251 25 G C -0.106 174.809 174.900 0.025 0.000 0.998 25 G CA 0.155 45.269 45.100 0.023 0.000 0.621 25 G HN 0.534 nan 8.290 nan 0.000 0.524 26 K N 1.183 121.597 120.400 0.023 0.000 2.087 26 K HA 0.512 4.833 4.320 0.002 0.000 0.255 26 K C -2.719 173.885 176.600 0.007 0.000 0.988 26 K CA -1.952 54.347 56.287 0.019 0.000 0.915 26 K CB 1.144 33.653 32.500 0.015 0.000 1.043 26 K HN -0.006 nan 8.250 nan 0.000 0.457 27 P HA 0.073 nan 4.420 nan 0.000 0.276 27 P C -1.093 176.154 177.300 -0.088 0.000 1.253 27 P CA -0.230 62.855 63.100 -0.025 0.000 0.766 27 P CB 0.638 32.333 31.700 -0.007 0.000 0.845 28 V N 5.461 125.323 119.914 -0.088 0.000 2.409 28 V HA 0.306 4.427 4.120 0.002 0.000 0.291 28 V C -0.020 175.991 176.094 -0.139 0.000 1.020 28 V CA -0.609 61.633 62.300 -0.098 0.000 0.848 28 V CB 2.157 33.975 31.823 -0.007 0.000 0.990 28 V HN 0.192 nan 8.190 nan 0.000 0.430 29 V N 5.743 125.511 119.914 -0.242 0.000 2.349 29 V HA 0.369 4.490 4.120 0.002 0.000 0.284 29 V C -0.087 175.964 176.094 -0.072 0.000 1.014 29 V CA -0.654 61.513 62.300 -0.222 0.000 0.826 29 V CB 1.734 33.270 31.823 -0.479 0.000 1.009 29 V HN 0.591 nan 8.190 nan 0.000 0.431 30 V N 4.537 124.453 119.914 0.003 0.000 2.432 30 V HA 0.312 4.433 4.120 0.002 0.000 0.271 30 V C 0.215 176.345 176.094 0.059 0.000 1.046 30 V CA -0.074 62.273 62.300 0.079 0.000 0.945 30 V CB 0.893 32.785 31.823 0.115 0.000 0.992 30 V HN 1.012 nan 8.190 nan 0.000 0.471 31 C N 4.264 123.584 119.300 0.034 0.000 2.562 31 C HA 0.744 5.205 4.460 0.002 0.000 0.332 31 C C 0.173 175.071 174.990 -0.154 0.000 1.201 31 C CA -0.960 57.954 59.018 -0.174 0.000 1.803 31 C CB 1.531 28.919 27.740 -0.586 0.000 2.328 31 C HN 0.733 nan 8.230 nan 0.000 0.500 32 V N -0.352 119.444 119.914 -0.197 0.000 2.293 32 V HA 0.532 4.653 4.120 0.002 0.000 0.275 32 V C -0.855 175.148 176.094 -0.152 0.000 1.021 32 V CA -0.230 62.036 62.300 -0.057 0.000 0.815 32 V CB -0.322 31.509 31.823 0.014 0.000 1.025 32 V HN 0.637 nan 8.190 nan 0.000 0.448 33 F N 3.633 123.590 119.950 0.013 0.000 2.467 33 F HA 0.377 4.905 4.527 0.002 0.000 0.362 33 F C 1.824 177.594 175.800 -0.050 0.000 1.090 33 F CA 0.453 58.435 58.000 -0.031 0.000 1.202 33 F CB 1.766 40.752 39.000 -0.023 0.000 1.113 33 F HN 0.711 nan 8.300 nan 0.000 0.541 34 S N 1.395 117.117 115.700 0.036 0.000 2.470 34 S HA 0.196 4.667 4.470 0.002 0.000 0.225 34 S C 1.789 176.381 174.600 -0.012 0.000 1.006 34 S CA 0.343 58.532 58.200 -0.019 0.000 0.934 34 S CB -0.183 62.955 63.200 -0.104 0.000 0.778 34 S HN 1.228 nan 8.310 nan 0.000 0.517 35 G N 1.989 110.778 108.800 -0.019 0.000 2.179 35 G HA2 -0.311 3.650 3.960 0.002 0.000 0.260 35 G HA3 -0.311 3.650 3.960 0.002 0.000 0.260 35 G C 0.955 175.842 174.900 -0.023 0.000 0.977 35 G CA 0.355 45.452 45.100 -0.004 0.000 0.641 35 G HN 0.539 nan 8.290 nan 0.000 0.533 36 R N -0.619 119.814 120.500 -0.111 0.000 2.235 36 R HA 0.335 4.676 4.340 0.002 0.000 0.213 36 R C 0.887 177.282 176.300 0.159 0.000 1.059 36 R CA 1.523 57.616 56.100 -0.011 0.000 0.997 36 R CB -0.166 30.119 30.300 -0.025 0.000 0.884 36 R HN 1.021 nan 8.270 nan 0.000 0.462 37 F N -3.082 116.897 119.950 0.049 0.000 2.829 37 F HA 0.216 4.744 4.527 0.002 0.000 0.319 37 F C -1.160 174.671 175.800 0.053 0.000 1.153 37 F CA -1.668 56.356 58.000 0.039 0.000 0.912 37 F CB 0.765 39.781 39.000 0.027 0.000 1.292 37 F HN -0.308 nan 8.300 nan 0.000 0.447 38 E N 1.610 122.015 120.200 0.341 0.000 2.694 38 E HA 0.057 4.408 4.350 0.002 0.000 0.250 38 E C -0.359 176.397 176.600 0.260 0.000 0.963 38 E CA 1.544 58.072 56.400 0.214 0.000 0.949 38 E CB -0.074 29.720 29.700 0.156 0.000 0.911 38 E HN 0.662 nan 8.360 nan 0.000 0.500 39 D N 1.768 122.274 120.400 0.176 0.000 3.076 39 D HA -0.182 4.459 4.640 0.002 0.000 0.218 39 D C -0.363 175.936 176.300 -0.001 0.000 1.156 39 D CA 1.303 55.424 54.000 0.202 0.000 0.921 39 D CB -1.648 39.244 40.800 0.153 0.000 1.113 39 D HN 0.478 nan 8.370 nan 0.000 0.418 40 S N -0.440 115.031 115.700 -0.381 0.000 2.562 40 S HA 0.574 5.045 4.470 0.002 0.000 0.281 40 S C 0.865 175.255 174.600 -0.349 0.000 1.333 40 S CA 0.539 58.204 58.200 -0.891 0.000 1.052 40 S CB 2.358 64.526 63.200 -1.720 0.000 0.884 40 S HN 0.994 nan 8.310 nan 0.000 0.506 41 G N 0.484 109.124 108.800 -0.266 0.000 2.347 41 G HA2 0.535 4.497 3.960 0.002 0.000 0.341 41 G HA3 0.535 4.497 3.960 0.002 0.000 0.341 41 G C -0.851 173.958 174.900 -0.153 0.000 1.287 41 G CA -0.362 44.623 45.100 -0.192 0.000 0.984 41 G HN 1.638 nan 8.290 nan 0.000 0.526 42 A N -1.422 121.311 122.820 -0.145 0.000 2.435 42 A HA 0.901 5.222 4.320 0.002 0.000 0.296 42 A C -0.403 177.116 177.584 -0.109 0.000 1.147 42 A CA -0.338 51.642 52.037 -0.096 0.000 0.775 42 A CB 1.804 20.773 19.000 -0.051 0.000 1.340 42 A HN 1.827 nan 8.150 nan 0.000 0.427 43 V N 1.507 121.385 119.914 -0.060 0.000 2.461 43 V HA 0.408 4.529 4.120 0.002 0.000 0.275 43 V C 1.320 177.402 176.094 -0.020 0.000 1.047 43 V CA 0.622 62.897 62.300 -0.042 0.000 0.955 43 V CB 0.733 32.545 31.823 -0.018 0.000 0.988 43 V HN 1.160 nan 8.190 nan 0.000 0.471 44 A N 4.426 127.254 122.820 0.014 0.000 1.898 44 A HA 0.227 4.548 4.320 0.002 0.000 0.214 44 A C 1.113 178.692 177.584 -0.009 0.000 1.183 44 A CA 1.445 53.517 52.037 0.058 0.000 0.622 44 A CB 0.109 19.235 19.000 0.210 0.000 0.824 44 A HN 0.915 nan 8.150 nan 0.000 0.444 45 T N -3.857 110.692 114.554 -0.008 0.000 2.830 45 T HA 0.599 4.950 4.350 0.002 0.000 0.322 45 T C -1.368 173.308 174.700 -0.040 0.000 1.501 45 T CA 0.098 62.160 62.100 -0.062 0.000 1.036 45 T CB 1.066 69.851 68.868 -0.138 0.000 1.379 45 T HN 1.418 nan 8.240 nan 0.000 0.493 46 A N 2.609 125.387 122.820 -0.069 0.000 2.515 46 A HA 0.786 5.107 4.320 0.002 0.000 0.298 46 A C -0.216 177.299 177.584 -0.115 0.000 1.059 46 A CA -0.935 51.053 52.037 -0.082 0.000 0.698 46 A CB 1.377 20.311 19.000 -0.109 0.000 1.289 46 A HN 1.216 nan 8.150 nan 0.000 0.404 47 N N 0.196 118.833 118.700 -0.105 0.000 2.317 47 N HA 0.112 4.853 4.740 0.002 0.000 0.245 47 N C 0.258 175.534 175.510 -0.389 0.000 1.294 47 N CA 0.070 52.921 53.050 -0.332 0.000 0.924 47 N CB -0.138 38.179 38.487 -0.283 0.000 1.186 47 N HN 0.560 nan 8.380 nan 0.000 0.495 48 Y N -1.267 118.708 120.300 -0.542 0.000 2.403 48 Y HA -0.073 4.478 4.550 0.001 0.000 0.291 48 Y C 2.196 177.965 175.900 -0.219 0.000 1.143 48 Y CA 1.033 58.943 58.100 -0.317 0.000 1.257 48 Y CB -0.138 38.135 38.460 -0.312 0.000 0.984 48 Y HN 0.581 nan 8.280 nan 0.000 0.550 49 E N -0.030 120.132 120.200 -0.063 0.000 2.106 49 E HA -0.156 4.195 4.350 0.002 0.000 0.192 49 E C 2.308 178.937 176.600 0.048 0.000 0.984 49 E CA 1.046 57.438 56.400 -0.014 0.000 0.806 49 E CB -0.117 29.586 29.700 0.006 0.000 0.750 49 E HN 0.430 nan 8.360 nan 0.000 0.458 50 A N 0.789 123.610 122.820 0.001 0.000 1.930 50 A HA -0.065 4.256 4.320 0.002 0.000 0.215 50 A C 2.140 179.735 177.584 0.019 0.000 1.176 50 A CA 0.756 52.825 52.037 0.053 0.000 0.632 50 A CB -0.257 18.714 19.000 -0.048 0.000 0.819 50 A HN 0.097 nan 8.150 nan 0.000 0.445 51 R N 0.500 120.930 120.500 -0.117 0.000 2.120 51 R HA -0.128 4.213 4.340 0.002 0.000 0.234 51 R C 1.891 178.099 176.300 -0.152 0.000 1.123 51 R CA 1.494 57.497 56.100 -0.162 0.000 0.975 51 R CB -0.321 29.780 30.300 -0.332 0.000 0.866 51 R HN 0.732 nan 8.270 nan 0.000 0.446 52 K N -0.277 119.984 120.400 -0.232 0.000 2.515 52 K HA -0.074 4.247 4.320 0.002 0.000 0.196 52 K C 0.642 176.934 176.600 -0.513 0.000 1.038 52 K CA 1.109 57.170 56.287 -0.378 0.000 0.967 52 K CB 0.082 32.286 32.500 -0.492 0.000 0.780 52 K HN 0.176 nan 8.250 nan 0.000 0.483 53 F N 0.366 120.300 119.950 -0.026 0.000 2.639 53 F HA 0.304 4.832 4.527 0.002 0.000 0.302 53 F C 1.314 177.105 175.800 -0.016 0.000 1.097 53 F CA 0.002 57.993 58.000 -0.015 0.000 1.294 53 F CB 1.391 40.385 39.000 -0.010 0.000 1.027 53 F HN 0.286 nan 8.300 nan 0.000 0.550 54 G N 0.169 109.015 108.800 0.077 0.000 2.217 54 G HA2 -0.271 3.690 3.960 0.002 0.000 0.246 54 G HA3 -0.271 3.690 3.960 0.002 0.000 0.246 54 G C 0.108 175.029 174.900 0.035 0.000 0.990 54 G CA -0.023 45.104 45.100 0.045 0.000 0.627 54 G HN 0.071 nan 8.290 nan 0.000 0.522 55 V N 2.948 122.895 119.914 0.055 0.000 2.397 55 V HA 0.499 4.620 4.120 0.002 0.000 0.262 55 V C 0.679 176.757 176.094 -0.028 0.000 1.047 55 V CA 1.088 63.406 62.300 0.031 0.000 1.003 55 V CB 0.409 32.263 31.823 0.050 0.000 1.037 55 V HN 0.752 nan 8.190 nan 0.000 0.480 56 K N 3.985 124.365 120.400 -0.033 0.000 2.469 56 K HA 0.903 5.224 4.320 0.002 0.000 0.268 56 K C -0.441 176.130 176.600 -0.049 0.000 1.027 56 K CA -0.963 55.284 56.287 -0.067 0.000 0.893 56 K CB 1.774 34.228 32.500 -0.077 0.000 1.460 56 K HN 0.434 nan 8.250 nan 0.000 0.449 57 A N -0.020 122.762 122.820 -0.063 0.000 2.540 57 A HA 0.423 4.744 4.320 0.002 0.000 0.239 57 A C 1.223 178.786 177.584 -0.034 0.000 1.061 57 A CA 1.136 53.144 52.037 -0.049 0.000 0.758 57 A CB -1.169 17.793 19.000 -0.062 0.000 0.991 57 A HN 1.371 nan 8.150 nan 0.000 0.502 58 G N 1.139 109.924 108.800 -0.025 0.000 2.317 58 G HA2 -0.234 3.727 3.960 0.002 0.000 0.227 58 G HA3 -0.234 3.727 3.960 0.002 0.000 0.227 58 G C 0.491 175.383 174.900 -0.014 0.000 1.042 58 G CA 0.220 45.308 45.100 -0.019 0.000 0.623 58 G HN 1.966 nan 8.290 nan 0.000 0.509 59 I N 0.548 121.112 120.570 -0.010 0.000 2.696 59 I HA 0.621 4.792 4.170 0.002 0.000 0.284 59 I C -2.151 173.966 176.117 -0.000 0.000 1.129 59 I CA -2.084 59.217 61.300 0.001 0.000 1.410 59 I CB 0.776 38.782 38.000 0.011 0.000 1.399 59 I HN -0.052 nan 8.210 nan 0.000 0.579 60 P HA 0.181 nan 4.420 nan 0.000 0.269 60 P C 0.650 177.953 177.300 0.004 0.000 1.215 60 P CA -0.033 63.070 63.100 0.005 0.000 0.780 60 P CB 0.681 32.403 31.700 0.037 0.000 0.898 61 I N 1.528 122.077 120.570 -0.035 0.000 2.361 61 I HA -0.215 3.956 4.170 0.002 0.000 0.251 61 I C 1.927 178.040 176.117 -0.007 0.000 1.133 61 I CA 1.221 62.499 61.300 -0.037 0.000 1.413 61 I CB -0.336 37.568 38.000 -0.160 0.000 1.073 61 I HN 0.175 nan 8.210 nan 0.000 0.424 62 V N 0.517 120.448 119.914 0.028 0.000 2.427 62 V HA -0.207 3.914 4.120 0.002 0.000 0.248 62 V C 2.461 178.575 176.094 0.034 0.000 1.051 62 V CA 1.608 63.936 62.300 0.046 0.000 1.048 62 V CB -0.567 31.325 31.823 0.115 0.000 0.666 62 V HN 0.394 nan 8.190 nan 0.000 0.456 63 E N 0.419 120.644 120.200 0.042 0.000 2.107 63 E HA -0.091 4.260 4.350 0.002 0.000 0.191 63 E C 2.376 179.010 176.600 0.056 0.000 0.982 63 E CA 1.370 57.795 56.400 0.041 0.000 0.809 63 E CB -0.483 29.240 29.700 0.038 0.000 0.756 63 E HN 0.560 nan 8.360 nan 0.000 0.459 64 A N 1.793 124.662 122.820 0.081 0.000 1.902 64 A HA -0.184 4.137 4.320 0.002 0.000 0.217 64 A C 2.067 179.760 177.584 0.182 0.000 1.181 64 A CA 1.474 53.601 52.037 0.150 0.000 0.623 64 A CB -0.327 18.815 19.000 0.237 0.000 0.818 64 A HN 0.100 nan 8.150 nan 0.000 0.443 65 K N -0.218 120.229 120.400 0.077 0.000 2.211 65 K HA -0.093 4.228 4.320 0.002 0.000 0.203 65 K C 1.901 178.512 176.600 0.019 0.000 1.050 65 K CA 1.317 57.595 56.287 -0.015 0.000 0.945 65 K CB -0.107 32.259 32.500 -0.224 0.000 0.732 65 K HN 0.444 nan 8.250 nan 0.000 0.451 66 K N 0.530 120.943 120.400 0.021 0.000 2.103 66 K HA -0.011 4.310 4.320 0.002 0.000 0.204 66 K C 2.046 178.656 176.600 0.016 0.000 1.052 66 K CA 0.893 57.188 56.287 0.013 0.000 0.945 66 K CB 0.045 32.553 32.500 0.014 0.000 0.722 66 K HN 0.106 nan 8.250 nan 0.000 0.443 67 I N 0.615 121.206 120.570 0.035 0.000 2.277 67 I HA -0.145 4.026 4.170 0.002 0.000 0.243 67 I C 0.911 177.020 176.117 -0.014 0.000 1.094 67 I CA 0.977 62.289 61.300 0.021 0.000 1.393 67 I CB 0.235 38.268 38.000 0.056 0.000 1.078 67 I HN 0.014 nan 8.210 nan 0.000 0.417 68 L N 2.297 123.549 121.223 0.048 0.000 2.556 68 L HA 0.251 4.592 4.340 0.002 0.000 0.243 68 L C -1.608 175.351 176.870 0.149 0.000 1.331 68 L CA -1.132 53.733 54.840 0.042 0.000 0.927 68 L CB 0.958 43.046 42.059 0.048 0.000 1.219 68 L HN -0.076 nan 8.230 nan 0.000 0.490 69 P HA -0.153 nan 4.420 nan 0.000 0.219 69 P C 0.495 177.874 177.300 0.133 0.000 1.146 69 P CA 1.293 64.440 63.100 0.077 0.000 0.808 69 P CB 0.355 32.067 31.700 0.020 0.000 0.779 70 N N -0.605 118.161 118.700 0.110 0.000 2.280 70 N HA 0.144 4.885 4.740 0.002 0.000 0.192 70 N C 0.937 176.519 175.510 0.119 0.000 1.109 70 N CA -0.005 53.106 53.050 0.102 0.000 0.855 70 N CB 0.187 38.697 38.487 0.038 0.000 0.974 70 N HN 0.125 nan 8.380 nan 0.000 0.482 71 A N 0.610 123.517 122.820 0.146 0.000 2.387 71 A HA 0.286 4.607 4.320 0.002 0.000 0.251 71 A C 0.383 177.946 177.584 -0.034 0.000 1.113 71 A CA -0.075 51.945 52.037 -0.028 0.000 0.794 71 A CB 0.394 19.254 19.000 -0.233 0.000 1.069 71 A HN -0.015 nan 8.150 nan 0.000 0.506 72 V N 0.810 120.633 119.914 -0.153 0.000 2.383 72 V HA 0.273 4.394 4.120 0.002 0.000 0.275 72 V C -1.125 174.848 176.094 -0.202 0.000 1.036 72 V CA 0.037 62.308 62.300 -0.048 0.000 0.889 72 V CB 0.077 31.895 31.823 -0.008 0.000 0.985 72 V HN 0.617 nan 8.190 nan 0.000 0.459 73 Y N 5.660 126.021 120.300 0.102 0.000 2.342 73 Y HA 0.658 5.209 4.550 0.002 0.000 0.338 73 Y C 0.040 176.057 175.900 0.194 0.000 0.965 73 Y CA -0.536 57.653 58.100 0.148 0.000 1.159 73 Y CB 1.270 39.847 38.460 0.197 0.000 1.157 73 Y HN 0.431 nan 8.280 nan 0.000 0.486 74 L N 6.358 127.746 121.223 0.274 0.000 2.362 74 L HA 0.582 4.923 4.340 0.002 0.000 0.271 74 L C -2.451 174.628 176.870 0.348 0.000 1.002 74 L CA -2.399 52.600 54.840 0.264 0.000 0.818 74 L CB 2.501 44.659 42.059 0.165 0.000 1.298 74 L HN 0.374 nan 8.230 nan 0.000 0.420 75 P HA 0.053 nan 4.420 nan 0.000 0.275 75 P C -0.657 176.791 177.300 0.247 0.000 1.227 75 P CA -0.439 62.898 63.100 0.395 0.000 0.781 75 P CB 1.108 32.963 31.700 0.257 0.000 0.906 76 M N 4.040 123.778 119.600 0.229 0.000 2.239 76 M HA 0.033 4.514 4.480 0.002 0.000 0.348 76 M C 0.420 176.747 176.300 0.044 0.000 1.239 76 M CA 0.608 56.044 55.300 0.226 0.000 1.114 76 M CB 0.081 32.808 32.600 0.211 0.000 1.641 76 M HN 0.275 nan 8.290 nan 0.000 0.453 77 R N 3.701 124.070 120.500 -0.220 0.000 2.724 77 R HA 0.114 4.455 4.340 0.002 0.000 0.284 77 R C 0.490 176.083 176.300 -1.178 0.000 1.481 77 R CA -0.469 55.277 56.100 -0.590 0.000 1.652 77 R CB 0.606 30.600 30.300 -0.510 0.000 1.175 77 R HN 0.630 nan 8.270 nan 0.000 0.613 78 K N 1.727 121.763 120.400 -0.606 0.000 2.059 78 K HA -0.239 4.082 4.320 0.002 0.000 0.212 78 K C 1.054 177.457 176.600 -0.328 0.000 1.050 78 K CA 2.055 58.099 56.287 -0.406 0.000 0.927 78 K CB 0.313 32.746 32.500 -0.111 0.000 0.714 78 K HN 0.318 nan 8.250 nan 0.000 0.447 79 E N -0.409 119.637 120.200 -0.256 0.000 2.085 79 E HA -0.134 4.217 4.350 0.002 0.000 0.194 79 E C 2.038 178.538 176.600 -0.168 0.000 0.994 79 E CA 1.346 57.664 56.400 -0.136 0.000 0.801 79 E CB -0.542 29.109 29.700 -0.082 0.000 0.743 79 E HN 0.105 nan 8.360 nan 0.000 0.453 80 V N 0.572 120.286 119.914 -0.335 0.000 2.307 80 V HA -0.249 3.872 4.120 0.002 0.000 0.245 80 V C 1.867 177.868 176.094 -0.154 0.000 1.045 80 V CA 1.701 63.841 62.300 -0.268 0.000 1.024 80 V CB -0.678 30.934 31.823 -0.352 0.000 0.651 80 V HN 0.230 nan 8.190 nan 0.000 0.449 81 Y N 0.326 120.556 120.300 -0.118 0.000 2.293 81 Y HA -0.171 4.380 4.550 0.002 0.000 0.291 81 Y C 2.551 178.573 175.900 0.204 0.000 1.137 81 Y CA 1.127 59.176 58.100 -0.086 0.000 1.202 81 Y CB -1.104 37.195 38.460 -0.269 0.000 0.990 81 Y HN 0.285 nan 8.280 nan 0.000 0.537 82 Q N 0.657 120.589 119.800 0.220 0.000 2.079 82 Q HA -0.163 4.178 4.340 0.002 0.000 0.200 82 Q C 2.042 178.151 176.000 0.182 0.000 0.974 82 Q CA 1.778 57.716 55.803 0.225 0.000 0.840 82 Q CB -0.274 28.542 28.738 0.131 0.000 0.898 82 Q HN 0.536 nan 8.270 nan 0.000 0.430 83 Q N -0.822 119.045 119.800 0.110 0.000 2.084 83 Q HA -0.118 4.223 4.340 0.002 0.000 0.202 83 Q C 2.110 178.181 176.000 0.119 0.000 0.978 83 Q CA 1.673 57.529 55.803 0.087 0.000 0.844 83 Q CB 0.002 28.765 28.738 0.042 0.000 0.898 83 Q HN 0.287 nan 8.270 nan 0.000 0.426 84 V N 0.331 120.341 119.914 0.160 0.000 2.295 84 V HA -0.259 3.862 4.120 0.002 0.000 0.246 84 V C 2.379 178.623 176.094 0.250 0.000 1.049 84 V CA 1.904 64.314 62.300 0.183 0.000 1.024 84 V CB -0.638 31.299 31.823 0.189 0.000 0.648 84 V HN 0.359 nan 8.190 nan 0.000 0.447 85 S N -0.185 115.765 115.700 0.417 0.000 2.359 85 S HA -0.236 4.235 4.470 0.002 0.000 0.224 85 S C 2.242 176.963 174.600 0.201 0.000 1.035 85 S CA 2.208 60.618 58.200 0.349 0.000 1.018 85 S CB -0.362 63.072 63.200 0.391 0.000 0.876 85 S HN 0.625 nan 8.310 nan 0.000 0.448 86 S N 1.352 117.150 115.700 0.163 0.000 2.370 86 S HA -0.069 4.402 4.470 0.002 0.000 0.226 86 S C 1.979 176.628 174.600 0.082 0.000 1.033 86 S CA 1.102 59.368 58.200 0.110 0.000 1.011 86 S CB -0.358 62.895 63.200 0.087 0.000 0.852 86 S HN 0.524 nan 8.310 nan 0.000 0.457 87 R N 0.600 121.142 120.500 0.070 0.000 2.081 87 R HA 0.011 4.353 4.340 0.002 0.000 0.235 87 R C 2.241 178.554 176.300 0.021 0.000 1.131 87 R CA 1.338 57.462 56.100 0.040 0.000 0.960 87 R CB -0.570 29.747 30.300 0.028 0.000 0.856 87 R HN 0.426 nan 8.270 nan 0.000 0.436 88 I N 0.614 121.178 120.570 -0.011 0.000 2.286 88 I HA -0.277 3.895 4.170 0.002 0.000 0.248 88 I C 2.311 178.449 176.117 0.035 0.000 1.115 88 I CA 1.014 62.267 61.300 -0.079 0.000 1.392 88 I CB -0.262 37.512 38.000 -0.377 0.000 1.065 88 I HN 0.136 nan 8.210 nan 0.000 0.418 89 M N 0.383 120.044 119.600 0.102 0.000 2.117 89 M HA -0.162 4.319 4.480 0.002 0.000 0.262 89 M C 1.977 178.328 176.300 0.085 0.000 1.065 89 M CA 1.616 56.982 55.300 0.110 0.000 1.114 89 M CB -1.629 31.033 32.600 0.104 0.000 1.361 89 M HN 0.257 nan 8.290 nan 0.000 0.408 90 N N 0.904 119.646 118.700 0.072 0.000 2.104 90 N HA -0.119 4.622 4.740 0.002 0.000 0.190 90 N C 1.895 177.455 175.510 0.083 0.000 1.024 90 N CA 0.924 54.014 53.050 0.067 0.000 0.853 90 N CB -0.556 37.962 38.487 0.052 0.000 1.008 90 N HN 0.356 nan 8.380 nan 0.000 0.424 91 L N 0.724 121.996 121.223 0.080 0.000 2.042 91 L HA -0.127 4.214 4.340 0.002 0.000 0.210 91 L C 1.917 178.914 176.870 0.213 0.000 1.076 91 L CA 1.152 56.061 54.840 0.115 0.000 0.749 91 L CB -0.165 41.926 42.059 0.054 0.000 0.893 91 L HN 0.135 nan 8.230 nan 0.000 0.432 92 L N -0.931 120.374 121.223 0.137 0.000 2.156 92 L HA -0.173 4.168 4.340 0.002 0.000 0.208 92 L C 2.684 179.688 176.870 0.223 0.000 1.095 92 L CA 0.806 55.732 54.840 0.143 0.000 0.770 92 L CB -0.550 41.540 42.059 0.051 0.000 0.914 92 L HN 0.247 nan 8.230 nan 0.000 0.439 93 R N 0.932 121.524 120.500 0.154 0.000 2.170 93 R HA -0.188 4.153 4.340 0.002 0.000 0.242 93 R C 1.668 178.037 176.300 0.116 0.000 1.145 93 R CA 1.551 57.723 56.100 0.120 0.000 0.984 93 R CB -0.018 30.332 30.300 0.084 0.000 0.869 93 R HN 0.560 nan 8.270 nan 0.000 0.455 94 E N -1.594 118.686 120.200 0.132 0.000 2.437 94 E HA -0.101 4.250 4.350 0.002 0.000 0.189 94 E C 0.224 176.761 176.600 -0.105 0.000 1.054 94 E CA 0.282 56.687 56.400 0.009 0.000 0.874 94 E CB 0.264 29.934 29.700 -0.049 0.000 1.011 94 E HN 0.422 nan 8.360 nan 0.000 0.474 95 Y N 0.131 120.445 120.300 0.023 0.000 2.526 95 Y HA 0.287 4.838 4.550 0.002 0.000 0.265 95 Y C 0.802 176.722 175.900 0.033 0.000 1.092 95 Y CA -0.125 57.990 58.100 0.025 0.000 1.277 95 Y CB 1.593 40.067 38.460 0.022 0.000 1.228 95 Y HN -0.006 nan 8.280 nan 0.000 0.507 96 S N -0.782 115.032 115.700 0.190 0.000 2.556 96 S HA 0.309 4.780 4.470 0.002 0.000 0.271 96 S C -0.079 174.579 174.600 0.097 0.000 1.135 96 S CA -0.545 57.732 58.200 0.129 0.000 0.858 96 S CB 1.344 64.625 63.200 0.135 0.000 1.114 96 S HN 0.274 nan 8.310 nan 0.000 0.468 97 E N 0.783 121.027 120.200 0.074 0.000 2.476 97 E HA 0.137 4.488 4.350 0.002 0.000 0.199 97 E C -0.687 175.951 176.600 0.062 0.000 1.021 97 E CA 0.242 56.677 56.400 0.058 0.000 0.907 97 E CB 0.407 30.132 29.700 0.042 0.000 0.974 97 E HN 0.212 nan 8.360 nan 0.000 0.489 98 K N 1.441 121.885 120.400 0.074 0.000 2.449 98 K HA 0.451 4.772 4.320 0.002 0.000 0.257 98 K C -0.896 175.763 176.600 0.098 0.000 0.989 98 K CA -0.045 56.287 56.287 0.076 0.000 0.916 98 K CB 1.907 34.448 32.500 0.069 0.000 1.136 98 K HN -0.022 nan 8.250 nan 0.000 0.439 99 I N 0.722 121.350 120.570 0.097 0.000 2.619 99 I HA 0.307 4.478 4.170 0.002 0.000 0.292 99 I C -1.350 174.839 176.117 0.121 0.000 1.100 99 I CA -0.586 60.784 61.300 0.117 0.000 1.043 99 I CB 1.852 39.913 38.000 0.102 0.000 1.239 99 I HN 0.594 nan 8.210 nan 0.000 0.420 100 E N 8.072 128.375 120.200 0.172 0.000 2.149 100 E HA 0.378 4.729 4.350 0.002 0.000 0.255 100 E C -1.149 175.572 176.600 0.201 0.000 0.888 100 E CA -0.623 55.886 56.400 0.182 0.000 0.742 100 E CB 1.056 30.878 29.700 0.204 0.000 1.164 100 E HN 0.574 nan 8.360 nan 0.000 0.422 101 I N 4.887 125.530 120.570 0.122 0.000 2.293 101 I HA 0.077 4.248 4.170 0.002 0.000 0.299 101 I C 1.262 177.434 176.117 0.092 0.000 1.153 101 I CA -0.057 61.289 61.300 0.076 0.000 1.302 101 I CB 0.797 38.830 38.000 0.054 0.000 1.460 101 I HN 0.648 nan 8.210 nan 0.000 0.552 102 A N 4.700 127.600 122.820 0.132 0.000 2.015 102 A HA 0.002 4.323 4.320 0.002 0.000 0.219 102 A C 1.099 178.723 177.584 0.067 0.000 1.163 102 A CA 1.403 53.533 52.037 0.154 0.000 0.646 102 A CB -0.092 19.095 19.000 0.312 0.000 0.806 102 A HN 0.723 nan 8.150 nan 0.000 0.448 103 S N -3.228 112.473 115.700 0.002 0.000 2.669 103 S HA 0.318 4.789 4.470 0.002 0.000 0.266 103 S C 0.518 175.083 174.600 -0.058 0.000 1.149 103 S CA 0.078 58.272 58.200 -0.010 0.000 0.842 103 S CB -0.332 62.859 63.200 -0.015 0.000 1.160 103 S HN 0.429 nan 8.310 nan 0.000 0.487 104 I N 1.230 121.803 120.570 0.004 0.000 2.530 104 I HA -0.118 4.053 4.170 0.002 0.000 0.257 104 I C 0.877 176.880 176.117 -0.191 0.000 1.179 104 I CA 2.397 63.726 61.300 0.050 0.000 1.440 104 I CB -0.159 38.002 38.000 0.269 0.000 1.087 104 I HN 0.790 nan 8.210 nan 0.000 0.440 105 D N -0.926 119.207 120.400 -0.445 0.000 2.582 105 D HA 0.138 4.779 4.640 0.002 0.000 0.246 105 D C -0.169 175.313 176.300 -1.363 0.000 1.334 105 D CA -0.190 53.131 54.000 -1.131 0.000 0.805 105 D CB 0.099 40.454 40.800 -0.742 0.000 1.087 105 D HN 0.320 nan 8.370 nan 0.000 0.499 106 E N 0.042 119.749 120.200 -0.821 0.000 2.292 106 E HA 0.727 5.078 4.350 0.002 0.000 0.272 106 E C -1.461 174.877 176.600 -0.436 0.000 0.881 106 E CA -1.006 54.995 56.400 -0.664 0.000 0.754 106 E CB 2.508 32.080 29.700 -0.214 0.000 1.201 106 E HN 0.247 nan 8.360 nan 0.000 0.425 107 A N 2.394 124.910 122.820 -0.507 0.000 2.547 107 A HA 0.625 4.946 4.320 0.002 0.000 0.297 107 A C -1.999 175.462 177.584 -0.206 0.000 1.056 107 A CA -0.615 51.296 52.037 -0.210 0.000 0.688 107 A CB 0.760 19.679 19.000 -0.135 0.000 1.282 107 A HN 0.522 nan 8.150 nan 0.000 0.400 108 Y N 0.913 121.308 120.300 0.159 0.000 2.387 108 Y HA 0.672 5.223 4.550 0.002 0.000 0.336 108 Y C 0.035 176.008 175.900 0.121 0.000 1.067 108 Y CA -0.634 57.590 58.100 0.208 0.000 1.114 108 Y CB 1.797 40.374 38.460 0.195 0.000 1.208 108 Y HN 0.535 nan 8.280 nan 0.000 0.458 109 L N 3.202 124.576 121.223 0.252 0.000 2.362 109 L HA 0.345 4.687 4.340 0.002 0.000 0.275 109 L C -0.753 176.226 176.870 0.182 0.000 0.998 109 L CA -0.846 54.101 54.840 0.178 0.000 0.820 109 L CB 1.779 43.914 42.059 0.127 0.000 1.270 109 L HN 0.597 nan 8.230 nan 0.000 0.415 110 D N 4.816 125.305 120.400 0.149 0.000 2.479 110 D HA 0.189 4.830 4.640 0.002 0.000 0.218 110 D C 0.460 176.828 176.300 0.113 0.000 1.131 110 D CA -0.321 53.755 54.000 0.128 0.000 0.916 110 D CB 0.825 41.684 40.800 0.098 0.000 1.022 110 D HN 0.523 nan 8.370 nan 0.000 0.515 111 I N 0.658 121.302 120.570 0.123 0.000 3.801 111 I HA 0.183 4.354 4.170 0.002 0.000 0.338 111 I C 0.834 177.005 176.117 0.090 0.000 1.513 111 I CA -0.554 60.813 61.300 0.111 0.000 1.197 111 I CB 0.222 38.299 38.000 0.129 0.000 1.300 111 I HN -0.062 nan 8.210 nan 0.000 0.433 112 S N 1.297 117.042 115.700 0.077 0.000 2.399 112 S HA -0.125 4.346 4.470 0.002 0.000 0.231 112 S C 1.378 175.999 174.600 0.036 0.000 1.022 112 S CA 1.500 59.731 58.200 0.052 0.000 0.983 112 S CB -0.151 63.075 63.200 0.044 0.000 0.803 112 S HN 0.642 nan 8.310 nan 0.000 0.480 113 D N 1.014 121.438 120.400 0.041 0.000 2.232 113 D HA 0.034 4.675 4.640 0.002 0.000 0.220 113 D C 1.848 178.169 176.300 0.035 0.000 0.982 113 D CA 0.628 54.647 54.000 0.031 0.000 0.892 113 D CB -0.198 40.620 40.800 0.029 0.000 1.040 113 D HN 0.127 nan 8.370 nan 0.000 0.463 114 K N 0.635 121.063 120.400 0.046 0.000 2.242 114 K HA -0.089 4.232 4.320 0.002 0.000 0.206 114 K C 0.808 177.440 176.600 0.054 0.000 1.045 114 K CA 0.610 56.927 56.287 0.050 0.000 0.930 114 K CB -0.061 32.483 32.500 0.073 0.000 0.726 114 K HN 0.118 nan 8.250 nan 0.000 0.462 115 V N -0.351 119.596 119.914 0.056 0.000 3.160 115 V HA 0.459 4.580 4.120 0.002 0.000 0.310 115 V C -1.093 175.018 176.094 0.029 0.000 1.181 115 V CA -1.167 61.165 62.300 0.054 0.000 1.047 115 V CB 2.570 34.443 31.823 0.083 0.000 1.068 115 V HN 0.000 nan 8.190 nan 0.000 0.441 116 R N 2.003 122.512 120.500 0.015 0.000 2.522 116 R HA 0.585 4.926 4.340 0.002 0.000 0.283 116 R C -1.289 174.989 176.300 -0.038 0.000 1.074 116 R CA 0.168 56.256 56.100 -0.020 0.000 0.925 116 R CB 1.278 31.569 30.300 -0.015 0.000 1.205 116 R HN 1.098 nan 8.270 nan 0.000 0.436 117 D N 1.887 122.217 120.400 -0.116 0.000 10.737 117 D HA -0.237 4.404 4.640 0.002 0.000 0.342 117 D C -0.737 175.512 176.300 -0.084 0.000 3.138 117 D CA 0.415 54.321 54.000 -0.157 0.000 2.684 117 D CB -0.450 40.316 40.800 -0.058 0.000 1.221 117 D HN 0.492 nan 8.370 nan 0.000 0.944 118 Y N 0.685 121.015 120.300 0.049 0.000 2.439 118 Y HA 0.076 4.627 4.550 0.001 0.000 0.292 118 Y C 2.671 178.628 175.900 0.094 0.000 1.130 118 Y CA 1.237 59.381 58.100 0.073 0.000 1.254 118 Y CB -0.493 38.002 38.460 0.058 0.000 1.000 118 Y HN 0.500 nan 8.280 nan 0.000 0.554 119 R N 0.840 121.455 120.500 0.192 0.000 2.070 119 R HA -0.188 4.153 4.340 0.002 0.000 0.233 119 R C 1.758 178.167 176.300 0.183 0.000 1.137 119 R CA 2.032 58.217 56.100 0.142 0.000 0.945 119 R CB -0.136 30.208 30.300 0.073 0.000 0.845 119 R HN 0.376 nan 8.270 nan 0.000 0.430 120 E N -0.277 120.007 120.200 0.140 0.000 2.204 120 E HA -0.138 4.213 4.350 0.002 0.000 0.194 120 E C 1.862 178.556 176.600 0.156 0.000 0.989 120 E CA 0.916 57.392 56.400 0.127 0.000 0.824 120 E CB -0.010 29.741 29.700 0.084 0.000 0.756 120 E HN 0.461 nan 8.360 nan 0.000 0.477 121 A N 0.850 123.788 122.820 0.197 0.000 1.855 121 A HA -0.205 4.116 4.320 0.002 0.000 0.215 121 A C 2.004 179.708 177.584 0.200 0.000 1.191 121 A CA 1.226 53.389 52.037 0.211 0.000 0.613 121 A CB -0.859 18.326 19.000 0.308 0.000 0.829 121 A HN 0.355 nan 8.150 nan 0.000 0.442 122 Y N 1.437 121.804 120.300 0.112 0.000 2.081 122 Y HA -0.323 4.228 4.550 0.002 0.000 0.280 122 Y C 2.304 178.235 175.900 0.052 0.000 1.163 122 Y CA 2.476 60.617 58.100 0.068 0.000 1.135 122 Y CB -0.386 38.112 38.460 0.063 0.000 0.970 122 Y HN 0.352 nan 8.280 nan 0.000 0.498 123 N N 0.161 119.001 118.700 0.234 0.000 2.137 123 N HA -0.195 4.546 4.740 0.002 0.000 0.190 123 N C 1.728 177.267 175.510 0.050 0.000 1.017 123 N CA 1.449 54.576 53.050 0.129 0.000 0.859 123 N CB -0.716 37.858 38.487 0.146 0.000 1.002 123 N HN 0.419 nan 8.380 nan 0.000 0.428 124 L N 0.427 121.694 121.223 0.073 0.000 2.201 124 L HA 0.073 4.414 4.340 0.002 0.000 0.212 124 L C 1.945 178.800 176.870 -0.025 0.000 1.105 124 L CA 1.444 56.330 54.840 0.078 0.000 0.775 124 L CB -1.001 41.132 42.059 0.122 0.000 0.913 124 L HN 0.152 nan 8.230 nan 0.000 0.440 125 G N -0.448 108.301 108.800 -0.086 0.000 2.421 125 G HA2 -0.222 3.739 3.960 0.002 0.000 0.216 125 G HA3 -0.222 3.739 3.960 0.002 0.000 0.216 125 G C 1.561 176.337 174.900 -0.207 0.000 1.171 125 G CA 1.019 46.014 45.100 -0.176 0.000 0.775 125 G HN 0.430 nan 8.290 nan 0.000 0.543 126 L N 0.112 121.206 121.223 -0.215 0.000 2.083 126 L HA -0.038 4.303 4.340 0.002 0.000 0.209 126 L C 2.855 179.670 176.870 -0.091 0.000 1.083 126 L CA 1.142 55.885 54.840 -0.162 0.000 0.752 126 L CB -0.464 41.517 42.059 -0.131 0.000 0.899 126 L HN 0.284 nan 8.230 nan 0.000 0.433 127 E N 0.482 120.656 120.200 -0.044 0.000 2.058 127 E HA -0.231 4.120 4.350 0.002 0.000 0.194 127 E C 2.296 178.857 176.600 -0.066 0.000 0.997 127 E CA 1.358 57.774 56.400 0.027 0.000 0.801 127 E CB -0.130 29.669 29.700 0.165 0.000 0.746 127 E HN 0.474 nan 8.360 nan 0.000 0.450 128 I N 1.004 121.418 120.570 -0.260 0.000 2.179 128 I HA -0.284 3.888 4.170 0.002 0.000 0.242 128 I C 2.335 178.299 176.117 -0.255 0.000 1.088 128 I CA 1.209 62.224 61.300 -0.477 0.000 1.357 128 I CB -0.197 37.468 38.000 -0.559 0.000 1.051 128 I HN 0.036 nan 8.210 nan 0.000 0.409 129 K N 0.569 120.856 120.400 -0.189 0.000 2.032 129 K HA -0.241 4.080 4.320 0.002 0.000 0.209 129 K C 1.941 178.479 176.600 -0.103 0.000 1.048 129 K CA 2.053 58.255 56.287 -0.141 0.000 0.927 129 K CB -0.297 32.124 32.500 -0.132 0.000 0.712 129 K HN 0.180 nan 8.250 nan 0.000 0.441 130 N N 1.081 119.734 118.700 -0.078 0.000 2.188 130 N HA -0.179 4.562 4.740 0.002 0.000 0.184 130 N C 1.584 177.074 175.510 -0.034 0.000 1.018 130 N CA 1.400 54.424 53.050 -0.044 0.000 0.858 130 N CB 0.055 38.530 38.487 -0.020 0.000 0.989 130 N HN -0.058 nan 8.380 nan 0.000 0.426 131 K N 0.471 120.853 120.400 -0.031 0.000 2.026 131 K HA 0.061 4.382 4.320 0.002 0.000 0.208 131 K C 1.822 178.400 176.600 -0.037 0.000 1.048 131 K CA 1.192 57.479 56.287 0.000 0.000 0.929 131 K CB -0.365 32.172 32.500 0.062 0.000 0.713 131 K HN 0.271 nan 8.250 nan 0.000 0.439 132 I N 0.148 120.664 120.570 -0.089 0.000 2.252 132 I HA -0.232 3.939 4.170 0.002 0.000 0.245 132 I C 2.048 178.104 176.117 -0.102 0.000 1.102 132 I CA 0.610 61.837 61.300 -0.122 0.000 1.385 132 I CB -0.238 37.648 38.000 -0.190 0.000 1.064 132 I HN 0.155 nan 8.210 nan 0.000 0.414 133 L N 0.967 122.139 121.223 -0.085 0.000 2.083 133 L HA -0.217 4.124 4.340 0.002 0.000 0.209 133 L C 2.393 179.237 176.870 -0.043 0.000 1.083 133 L CA 1.864 56.666 54.840 -0.063 0.000 0.752 133 L CB -0.698 41.331 42.059 -0.051 0.000 0.899 133 L HN 0.291 nan 8.230 nan 0.000 0.433 134 E N -0.396 119.784 120.200 -0.033 0.000 2.006 134 E HA -0.249 4.102 4.350 0.002 0.000 0.192 134 E C 2.033 178.622 176.600 -0.018 0.000 0.993 134 E CA 1.440 57.829 56.400 -0.018 0.000 0.808 134 E CB -0.106 29.590 29.700 -0.006 0.000 0.764 134 E HN 0.486 nan 8.360 nan 0.000 0.449 135 K N -0.619 119.769 120.400 -0.019 0.000 2.296 135 K HA -0.035 4.286 4.320 0.002 0.000 0.200 135 K C 1.355 177.939 176.600 -0.027 0.000 1.048 135 K CA 0.804 57.081 56.287 -0.016 0.000 0.966 135 K CB 0.315 32.810 32.500 -0.007 0.000 0.754 135 K HN 0.093 nan 8.250 nan 0.000 0.466 136 E N -0.271 119.901 120.200 -0.046 0.000 2.606 136 E HA 0.095 4.446 4.350 0.002 0.000 0.224 136 E C -0.365 176.203 176.600 -0.053 0.000 0.930 136 E CA 0.074 56.443 56.400 -0.053 0.000 1.125 136 E CB 0.936 30.586 29.700 -0.083 0.000 1.123 136 E HN 0.062 nan 8.360 nan 0.000 0.522 137 K N 0.763 121.133 120.400 -0.051 0.000 3.160 137 K HA -0.153 4.168 4.320 0.002 0.000 0.280 137 K C -0.287 176.278 176.600 -0.058 0.000 1.154 137 K CA 0.440 56.701 56.287 -0.043 0.000 0.822 137 K CB -0.803 31.680 32.500 -0.027 0.000 1.239 137 K HN 0.070 nan 8.250 nan 0.000 0.489 138 I N 1.948 122.464 120.570 -0.090 0.000 2.339 138 I HA 0.083 4.254 4.170 0.002 0.000 0.290 138 I C 1.134 177.182 176.117 -0.116 0.000 0.994 138 I CA -0.144 61.087 61.300 -0.115 0.000 1.191 138 I CB 1.283 39.185 38.000 -0.164 0.000 1.343 138 I HN 0.106 nan 8.210 nan 0.000 0.458 139 T N 4.791 119.295 114.554 -0.083 0.000 2.889 139 T HA 0.669 5.020 4.350 0.002 0.000 0.291 139 T C -0.051 174.623 174.700 -0.044 0.000 0.995 139 T CA -0.544 61.524 62.100 -0.054 0.000 1.092 139 T CB 1.614 70.479 68.868 -0.005 0.000 0.954 139 T HN 0.466 nan 8.240 nan 0.000 0.506 140 V N -0.468 119.423 119.914 -0.039 0.000 3.130 140 V HA 0.839 4.960 4.120 0.002 0.000 0.310 140 V C -0.419 175.650 176.094 -0.042 0.000 1.158 140 V CA -0.906 61.391 62.300 -0.005 0.000 1.029 140 V CB 1.844 33.681 31.823 0.024 0.000 1.057 140 V HN 1.006 nan 8.190 nan 0.000 0.436 141 T N 2.027 116.547 114.554 -0.056 0.000 2.824 141 T HA 0.710 5.061 4.350 0.002 0.000 0.280 141 T C -0.573 174.055 174.700 -0.120 0.000 0.995 141 T CA -0.331 61.729 62.100 -0.067 0.000 1.009 141 T CB 1.529 70.382 68.868 -0.024 0.000 0.955 141 T HN 0.762 nan 8.240 nan 0.000 0.452 142 V N 2.301 122.156 119.914 -0.098 0.000 2.495 142 V HA 0.777 4.898 4.120 0.002 0.000 0.298 142 V C 0.524 176.611 176.094 -0.012 0.000 1.031 142 V CA -0.668 61.571 62.300 -0.102 0.000 0.871 142 V CB 1.874 33.619 31.823 -0.130 0.000 0.988 142 V HN 1.029 nan 8.190 nan 0.000 0.432 143 G N 4.507 113.350 108.800 0.072 0.000 2.461 143 G HA2 0.791 4.752 3.960 0.002 0.000 0.323 143 G HA3 0.791 4.752 3.960 0.002 0.000 0.323 143 G C -1.186 173.799 174.900 0.142 0.000 1.229 143 G CA -0.462 44.725 45.100 0.144 0.000 0.941 143 G HN 0.585 nan 8.290 nan 0.000 0.477 144 I N 1.267 121.890 120.570 0.088 0.000 2.533 144 I HA 0.611 4.782 4.170 0.002 0.000 0.290 144 I C -0.037 176.061 176.117 -0.032 0.000 1.056 144 I CA -0.438 60.905 61.300 0.072 0.000 1.057 144 I CB 2.324 40.365 38.000 0.068 0.000 1.240 144 I HN 0.606 nan 8.210 nan 0.000 0.423 145 S N 3.401 119.142 115.700 0.068 0.000 2.714 145 S HA 0.290 4.761 4.470 0.002 0.000 0.280 145 S C 0.201 174.962 174.600 0.269 0.000 1.200 145 S CA -0.636 57.595 58.200 0.051 0.000 0.900 145 S CB 1.231 64.500 63.200 0.116 0.000 1.235 145 S HN 0.717 nan 8.310 nan 0.000 0.512 146 K N 0.325 120.890 120.400 0.275 0.000 2.296 146 K HA 0.079 4.400 4.320 0.002 0.000 0.200 146 K C 0.191 176.930 176.600 0.233 0.000 1.048 146 K CA 0.952 57.397 56.287 0.264 0.000 0.966 146 K CB -0.554 32.069 32.500 0.205 0.000 0.754 146 K HN 0.505 nan 8.250 nan 0.000 0.466 147 N N -0.467 118.392 118.700 0.266 0.000 2.732 147 N HA 0.164 4.905 4.740 0.002 0.000 0.259 147 N C -0.354 175.291 175.510 0.225 0.000 1.402 147 N CA -1.076 52.137 53.050 0.271 0.000 0.829 147 N CB 1.264 39.997 38.487 0.410 0.000 1.495 147 N HN -0.269 nan 8.380 nan 0.000 0.511 148 K N -0.398 120.101 120.400 0.165 0.000 2.074 148 K HA -0.122 4.199 4.320 0.002 0.000 0.209 148 K C 1.364 177.936 176.600 -0.048 0.000 1.048 148 K CA 1.858 58.145 56.287 0.001 0.000 0.926 148 K CB -0.460 31.767 32.500 -0.455 0.000 0.713 148 K HN 0.362 nan 8.250 nan 0.000 0.444 149 V N 0.708 120.504 119.914 -0.196 0.000 2.255 149 V HA -0.249 3.872 4.120 0.002 0.000 0.247 149 V C 2.015 177.856 176.094 -0.422 0.000 1.051 149 V CA 1.880 63.921 62.300 -0.431 0.000 1.018 149 V CB -0.556 30.781 31.823 -0.811 0.000 0.641 149 V HN 0.193 nan 8.190 nan 0.000 0.445 150 F N 0.281 120.175 119.950 -0.093 0.000 2.325 150 F HA 0.057 4.584 4.527 0.001 0.000 0.299 150 F C 2.359 178.146 175.800 -0.022 0.000 1.090 150 F CA 0.906 58.872 58.000 -0.057 0.000 1.392 150 F CB -0.545 38.434 39.000 -0.036 0.000 1.053 150 F HN 0.067 nan 8.300 nan 0.000 0.521 151 A N 0.163 123.071 122.820 0.147 0.000 1.902 151 A HA -0.232 4.089 4.320 0.002 0.000 0.217 151 A C 2.214 179.836 177.584 0.063 0.000 1.181 151 A CA 1.849 53.982 52.037 0.161 0.000 0.623 151 A CB -0.638 18.518 19.000 0.261 0.000 0.818 151 A HN 0.336 nan 8.150 nan 0.000 0.443 152 K N -0.276 119.999 120.400 -0.207 0.000 2.057 152 K HA -0.042 4.279 4.320 0.002 0.000 0.206 152 K C 1.781 178.286 176.600 -0.159 0.000 1.050 152 K CA 1.456 57.408 56.287 -0.559 0.000 0.935 152 K CB -0.307 31.754 32.500 -0.733 0.000 0.715 152 K HN 0.484 nan 8.250 nan 0.000 0.439 153 I N 1.051 121.544 120.570 -0.128 0.000 2.361 153 I HA -0.256 3.915 4.170 0.002 0.000 0.251 153 I C 2.429 178.571 176.117 0.042 0.000 1.133 153 I CA 1.062 62.328 61.300 -0.055 0.000 1.413 153 I CB -0.342 37.610 38.000 -0.081 0.000 1.073 153 I HN 0.283 nan 8.210 nan 0.000 0.424 154 A N 0.793 123.661 122.820 0.081 0.000 1.902 154 A HA -0.148 4.173 4.320 0.002 0.000 0.217 154 A C 2.564 180.207 177.584 0.098 0.000 1.181 154 A CA 1.789 53.882 52.037 0.093 0.000 0.623 154 A CB -0.782 18.275 19.000 0.094 0.000 0.818 154 A HN 0.418 nan 8.150 nan 0.000 0.443 155 A N -0.015 122.898 122.820 0.154 0.000 1.933 155 A HA -0.178 4.143 4.320 0.002 0.000 0.218 155 A C 1.744 179.400 177.584 0.120 0.000 1.175 155 A CA 1.894 54.032 52.037 0.168 0.000 0.628 155 A CB -0.619 18.591 19.000 0.351 0.000 0.814 155 A HN 0.448 nan 8.150 nan 0.000 0.444 156 D N -0.341 120.121 120.400 0.104 0.000 2.149 156 D HA -0.157 4.484 4.640 0.002 0.000 0.198 156 D C 1.914 178.249 176.300 0.059 0.000 0.990 156 D CA 1.518 55.560 54.000 0.071 0.000 0.839 156 D CB -0.299 40.521 40.800 0.032 0.000 0.948 156 D HN 0.522 nan 8.370 nan 0.000 0.460 157 M N -0.367 119.265 119.600 0.053 0.000 2.388 157 M HA 0.072 4.553 4.480 0.002 0.000 0.265 157 M C 1.963 178.286 176.300 0.038 0.000 1.088 157 M CA 0.676 56.002 55.300 0.043 0.000 1.134 157 M CB 0.298 32.923 32.600 0.041 0.000 1.384 157 M HN -0.049 nan 8.290 nan 0.000 0.447 158 A N 0.976 123.821 122.820 0.043 0.000 2.095 158 A HA 0.026 4.347 4.320 0.002 0.000 0.212 158 A C 0.936 178.526 177.584 0.010 0.000 1.162 158 A CA 0.008 52.062 52.037 0.027 0.000 0.753 158 A CB -0.291 18.727 19.000 0.031 0.000 0.840 158 A HN 0.475 nan 8.150 nan 0.000 0.468 159 K N 1.334 121.751 120.400 0.029 0.000 2.380 159 K HA 0.312 4.633 4.320 0.002 0.000 0.267 159 K C -2.580 174.001 176.600 -0.032 0.000 0.990 159 K CA -1.061 55.238 56.287 0.021 0.000 0.946 159 K CB 0.049 32.607 32.500 0.097 0.000 0.937 159 K HN 0.103 nan 8.250 nan 0.000 0.491 160 P HA 0.052 nan 4.420 nan 0.000 0.280 160 P C -0.818 176.403 177.300 -0.132 0.000 1.272 160 P CA -0.552 62.419 63.100 -0.216 0.000 0.819 160 P CB 0.397 31.675 31.700 -0.704 0.000 1.122 161 N N -1.029 117.635 118.700 -0.060 0.000 2.698 161 N HA -0.160 4.581 4.740 0.002 0.000 0.258 161 N C -0.099 175.379 175.510 -0.054 0.000 0.978 161 N CA 1.236 54.257 53.050 -0.047 0.000 0.777 161 N CB -1.240 37.222 38.487 -0.042 0.000 0.907 161 N HN 0.756 nan 8.380 nan 0.000 0.543 162 G N -0.348 108.423 108.800 -0.048 0.000 3.140 162 G HA2 0.802 4.763 3.960 0.002 0.000 0.271 162 G HA3 0.802 4.763 3.960 0.002 0.000 0.271 162 G C -0.985 173.884 174.900 -0.051 0.000 1.370 162 G CA -0.463 44.614 45.100 -0.038 0.000 1.014 162 G HN 0.527 nan 8.290 nan 0.000 0.541 163 I N -0.712 119.838 120.570 -0.033 0.000 2.743 163 I HA 0.642 4.813 4.170 0.002 0.000 0.292 163 I C -1.656 174.491 176.117 0.051 0.000 1.343 163 I CA -0.812 60.451 61.300 -0.062 0.000 1.038 163 I CB 2.146 39.999 38.000 -0.244 0.000 1.311 163 I HN 0.558 nan 8.210 nan 0.000 0.426 164 K N 6.336 126.778 120.400 0.070 0.000 2.523 164 K HA 0.669 4.990 4.320 0.002 0.000 0.257 164 K C -2.231 174.418 176.600 0.083 0.000 0.932 164 K CA -0.600 55.753 56.287 0.109 0.000 0.812 164 K CB 2.524 35.064 32.500 0.067 0.000 1.326 164 K HN 0.414 nan 8.250 nan 0.000 0.433 165 V N 5.044 124.992 119.914 0.056 0.000 2.513 165 V HA 0.480 4.601 4.120 0.002 0.000 0.299 165 V C -0.232 175.768 176.094 -0.158 0.000 1.035 165 V CA -0.764 61.478 62.300 -0.096 0.000 0.889 165 V CB 1.622 33.359 31.823 -0.143 0.000 0.988 165 V HN 0.667 nan 8.190 nan 0.000 0.440 166 I N 4.546 124.984 120.570 -0.220 0.000 2.371 166 I HA 0.286 4.457 4.170 0.002 0.000 0.282 166 I C -0.237 175.716 176.117 -0.275 0.000 1.031 166 I CA -0.602 60.599 61.300 -0.165 0.000 1.180 166 I CB 1.323 39.293 38.000 -0.050 0.000 1.336 166 I HN 0.782 nan 8.210 nan 0.000 0.467 167 D N 2.910 123.179 120.400 -0.218 0.000 2.358 167 D HA 0.055 4.696 4.640 0.002 0.000 0.244 167 D C 0.542 176.825 176.300 -0.030 0.000 1.163 167 D CA -0.396 53.557 54.000 -0.077 0.000 0.945 167 D CB 0.867 41.688 40.800 0.036 0.000 1.152 167 D HN 0.329 nan 8.370 nan 0.000 0.451 168 D N -0.656 119.788 120.400 0.073 0.000 2.271 168 D HA -0.200 4.441 4.640 0.002 0.000 0.207 168 D C 1.400 177.667 176.300 -0.054 0.000 0.983 168 D CA 1.035 55.033 54.000 -0.003 0.000 0.878 168 D CB 0.005 40.829 40.800 0.040 0.000 0.920 168 D HN 0.626 nan 8.370 nan 0.000 0.479 169 E N 0.574 120.754 120.200 -0.033 0.000 2.076 169 E HA -0.188 4.163 4.350 0.002 0.000 0.190 169 E C 1.812 178.368 176.600 -0.075 0.000 0.979 169 E CA 0.706 57.079 56.400 -0.044 0.000 0.807 169 E CB 0.110 29.796 29.700 -0.023 0.000 0.761 169 E HN 0.362 nan 8.360 nan 0.000 0.454 170 E N 0.000 120.146 120.200 -0.090 0.000 2.208 170 E HA -0.100 4.251 4.350 0.002 0.000 0.193 170 E C 2.112 178.599 176.600 -0.188 0.000 0.988 170 E CA 0.630 56.966 56.400 -0.107 0.000 0.828 170 E CB 0.258 29.905 29.700 -0.089 0.000 0.763 170 E HN 0.067 nan 8.360 nan 0.000 0.478 171 V N 1.811 121.548 119.914 -0.295 0.000 2.282 171 V HA -0.313 3.808 4.120 0.002 0.000 0.249 171 V C 2.287 178.152 176.094 -0.382 0.000 1.057 171 V CA 1.957 63.907 62.300 -0.585 0.000 1.032 171 V CB -0.480 30.993 31.823 -0.582 0.000 0.645 171 V HN 0.244 nan 8.190 nan 0.000 0.447 172 K N -0.020 120.255 120.400 -0.210 0.000 2.057 172 K HA -0.164 4.157 4.320 0.002 0.000 0.207 172 K C 2.171 178.722 176.600 -0.082 0.000 1.049 172 K CA 1.402 57.617 56.287 -0.119 0.000 0.931 172 K CB -0.567 31.887 32.500 -0.078 0.000 0.714 172 K HN 0.408 nan 8.250 nan 0.000 0.440 173 R N 1.005 121.458 120.500 -0.079 0.000 2.073 173 R HA -0.045 4.296 4.340 0.002 0.000 0.234 173 R C 2.431 178.715 176.300 -0.026 0.000 1.134 173 R CA 1.124 57.197 56.100 -0.045 0.000 0.952 173 R CB -0.252 30.023 30.300 -0.041 0.000 0.850 173 R HN 0.093 nan 8.270 nan 0.000 0.433 174 L N 0.343 121.547 121.223 -0.033 0.000 2.093 174 L HA -0.147 4.194 4.340 0.002 0.000 0.208 174 L C 2.395 179.310 176.870 0.075 0.000 1.085 174 L CA 0.966 55.831 54.840 0.041 0.000 0.755 174 L CB -0.309 41.819 42.059 0.115 0.000 0.904 174 L HN 0.271 nan 8.230 nan 0.000 0.435 175 I N 0.278 120.872 120.570 0.040 0.000 2.423 175 I HA -0.288 3.883 4.170 0.002 0.000 0.254 175 I C 2.515 178.655 176.117 0.038 0.000 1.151 175 I CA 1.435 62.775 61.300 0.068 0.000 1.421 175 I CB -0.150 37.865 38.000 0.025 0.000 1.079 175 I HN 0.414 nan 8.210 nan 0.000 0.431 176 R N -0.342 120.169 120.500 0.018 0.000 2.373 176 R HA 0.182 4.523 4.340 0.002 0.000 0.221 176 R C 1.247 177.555 176.300 0.013 0.000 0.893 176 R CA 0.106 56.213 56.100 0.012 0.000 1.049 176 R CB -0.016 30.285 30.300 0.003 0.000 1.119 176 R HN 0.242 nan 8.270 nan 0.000 0.535 177 E N 0.748 120.958 120.200 0.017 0.000 2.490 177 E HA 0.122 4.473 4.350 0.002 0.000 0.209 177 E C -0.447 176.166 176.600 0.022 0.000 0.971 177 E CA -0.358 56.051 56.400 0.015 0.000 0.988 177 E CB 0.688 30.393 29.700 0.009 0.000 1.029 177 E HN 0.035 nan 8.360 nan 0.000 0.496 178 L N 2.644 123.889 121.223 0.036 0.000 2.319 178 L HA 0.127 4.468 4.340 0.002 0.000 0.280 178 L C -0.171 176.712 176.870 0.021 0.000 1.099 178 L CA -0.304 54.559 54.840 0.038 0.000 0.828 178 L CB 0.670 42.772 42.059 0.071 0.000 1.150 178 L HN -0.171 nan 8.230 nan 0.000 0.442 179 D N 3.879 124.285 120.400 0.011 0.000 2.493 179 D HA -0.141 4.500 4.640 0.002 0.000 0.240 179 D C 1.214 177.512 176.300 -0.003 0.000 1.142 179 D CA 0.542 54.544 54.000 0.003 0.000 0.872 179 D CB 0.607 41.407 40.800 -0.000 0.000 1.173 179 D HN 0.686 nan 8.370 nan 0.000 0.467 180 I N 3.501 124.068 120.570 -0.005 0.000 2.567 180 I HA -0.233 3.939 4.170 0.002 0.000 0.257 180 I C 1.972 178.079 176.117 -0.016 0.000 1.184 180 I CA 1.134 62.427 61.300 -0.012 0.000 1.451 180 I CB 0.099 38.096 38.000 -0.006 0.000 1.089 180 I HN 0.556 nan 8.210 nan 0.000 0.441 181 A N -0.093 122.719 122.820 -0.013 0.000 1.933 181 A HA -0.214 4.107 4.320 0.002 0.000 0.218 181 A C 1.753 179.323 177.584 -0.023 0.000 1.175 181 A CA 1.797 53.825 52.037 -0.015 0.000 0.628 181 A CB -0.492 18.501 19.000 -0.012 0.000 0.814 181 A HN 0.420 nan 8.150 nan 0.000 0.444 182 D N -0.203 120.182 120.400 -0.025 0.000 2.371 182 D HA 0.099 4.740 4.640 0.002 0.000 0.234 182 D C -0.003 176.258 176.300 -0.065 0.000 1.049 182 D CA 0.256 54.236 54.000 -0.034 0.000 0.907 182 D CB -0.060 40.728 40.800 -0.021 0.000 0.891 182 D HN 0.158 nan 8.370 nan 0.000 0.531 183 V N 2.209 122.080 119.914 -0.071 0.000 2.461 183 V HA 0.153 4.274 4.120 0.002 0.000 0.275 183 V C -2.006 174.044 176.094 -0.074 0.000 1.047 183 V CA -1.691 60.541 62.300 -0.114 0.000 0.955 183 V CB 1.341 33.100 31.823 -0.107 0.000 0.988 183 V HN -0.122 nan 8.190 nan 0.000 0.471 184 P HA 0.178 nan 4.420 nan 0.000 0.262 184 P C 0.927 178.200 177.300 -0.046 0.000 1.182 184 P CA 1.454 64.504 63.100 -0.083 0.000 0.761 184 P CB 0.523 32.144 31.700 -0.132 0.000 0.795 185 G N 2.775 111.525 108.800 -0.083 0.000 2.175 185 G HA2 -0.185 3.776 3.960 0.002 0.000 0.244 185 G HA3 -0.185 3.776 3.960 0.002 0.000 0.244 185 G C 0.032 174.887 174.900 -0.074 0.000 0.982 185 G CA -0.503 44.519 45.100 -0.131 0.000 0.641 185 G HN 0.476 nan 8.290 nan 0.000 0.527 186 I N 2.435 122.988 120.570 -0.029 0.000 2.337 186 I HA 0.520 4.691 4.170 0.002 0.000 0.285 186 I C 1.209 177.311 176.117 -0.025 0.000 1.041 186 I CA -0.242 61.050 61.300 -0.014 0.000 1.199 186 I CB 0.203 38.207 38.000 0.007 0.000 1.370 186 I HN 0.145 nan 8.210 nan 0.000 0.470 187 G N 4.536 113.318 108.800 -0.030 0.000 2.531 187 G HA2 0.162 4.123 3.960 0.002 0.000 0.281 187 G HA3 0.162 4.123 3.960 0.002 0.000 0.281 187 G C 0.826 175.713 174.900 -0.022 0.000 1.382 187 G CA -0.310 44.773 45.100 -0.028 0.000 1.045 187 G HN 0.485 nan 8.290 nan 0.000 0.533 188 N N -0.524 118.164 118.700 -0.021 0.000 2.120 188 N HA -0.120 4.621 4.740 0.002 0.000 0.188 188 N C 2.275 177.774 175.510 -0.017 0.000 1.024 188 N CA 0.648 53.688 53.050 -0.017 0.000 0.852 188 N CB -0.174 38.304 38.487 -0.016 0.000 1.003 188 N HN 0.310 nan 8.380 nan 0.000 0.424 189 I N 1.178 121.737 120.570 -0.019 0.000 2.127 189 I HA -0.208 3.964 4.170 0.002 0.000 0.241 189 I C 2.049 178.154 176.117 -0.018 0.000 1.075 189 I CA 1.372 62.661 61.300 -0.019 0.000 1.334 189 I CB -1.657 36.329 38.000 -0.022 0.000 1.040 189 I HN 0.112 nan 8.210 nan 0.000 0.405 190 T N 1.384 115.926 114.554 -0.020 0.000 2.777 190 T HA -0.067 4.284 4.350 0.002 0.000 0.266 190 T C 2.069 176.763 174.700 -0.011 0.000 1.040 190 T CA 1.443 63.534 62.100 -0.016 0.000 1.141 190 T CB -0.338 68.522 68.868 -0.015 0.000 0.868 190 T HN 0.452 nan 8.240 nan 0.000 0.444 191 A N 1.846 124.659 122.820 -0.011 0.000 1.917 191 A HA -0.175 4.146 4.320 0.002 0.000 0.219 191 A C 2.303 179.882 177.584 -0.009 0.000 1.182 191 A CA 1.454 53.486 52.037 -0.009 0.000 0.633 191 A CB -0.403 18.590 19.000 -0.011 0.000 0.819 191 A HN 0.325 nan 8.150 nan 0.000 0.448 192 E N 0.117 120.310 120.200 -0.011 0.000 2.106 192 E HA -0.129 4.222 4.350 0.002 0.000 0.192 192 E C 1.942 178.535 176.600 -0.011 0.000 0.984 192 E CA 1.200 57.594 56.400 -0.011 0.000 0.806 192 E CB -0.333 29.360 29.700 -0.011 0.000 0.750 192 E HN 0.688 nan 8.360 nan 0.000 0.458 193 K N 0.453 120.845 120.400 -0.013 0.000 2.097 193 K HA -0.031 4.290 4.320 0.002 0.000 0.206 193 K C 2.279 178.870 176.600 -0.014 0.000 1.049 193 K CA 0.761 57.039 56.287 -0.015 0.000 0.933 193 K CB -0.098 32.391 32.500 -0.019 0.000 0.717 193 K HN 0.095 nan 8.250 nan 0.000 0.442 194 L N 0.467 121.684 121.223 -0.010 0.000 2.156 194 L HA -0.111 4.230 4.340 0.002 0.000 0.208 194 L C 2.301 179.167 176.870 -0.006 0.000 1.095 194 L CA 0.859 55.695 54.840 -0.007 0.000 0.770 194 L CB -0.215 41.842 42.059 -0.002 0.000 0.914 194 L HN 0.037 nan 8.230 nan 0.000 0.439 195 K N 0.753 121.149 120.400 -0.007 0.000 2.057 195 K HA -0.135 4.186 4.320 0.002 0.000 0.207 195 K C 1.964 178.560 176.600 -0.007 0.000 1.049 195 K CA 1.276 57.560 56.287 -0.006 0.000 0.931 195 K CB 0.065 32.561 32.500 -0.006 0.000 0.714 195 K HN 0.104 nan 8.250 nan 0.000 0.440 196 K N 0.041 120.436 120.400 -0.009 0.000 2.442 196 K HA -0.026 4.295 4.320 0.002 0.000 0.198 196 K C 1.181 177.775 176.600 -0.010 0.000 1.042 196 K CA 0.651 56.933 56.287 -0.009 0.000 0.958 196 K CB 0.142 32.635 32.500 -0.011 0.000 0.766 196 K HN 0.169 nan 8.250 nan 0.000 0.474 197 L N -0.809 120.408 121.223 -0.010 0.000 2.640 197 L HA 0.156 4.497 4.340 0.002 0.000 0.230 197 L C 1.005 177.872 176.870 -0.006 0.000 1.123 197 L CA 0.161 54.995 54.840 -0.010 0.000 0.900 197 L CB 0.476 42.527 42.059 -0.013 0.000 1.146 197 L HN 0.371 nan 8.230 nan 0.000 0.484 198 G N 1.018 109.815 108.800 -0.004 0.000 2.157 198 G HA2 -0.254 3.707 3.960 0.002 0.000 0.239 198 G HA3 -0.254 3.707 3.960 0.002 0.000 0.239 198 G C 0.179 175.079 174.900 0.000 0.000 0.982 198 G CA -0.339 44.760 45.100 -0.002 0.000 0.650 198 G HN 0.255 nan 8.290 nan 0.000 0.527 199 I N 1.421 121.991 120.570 -0.000 0.000 2.297 199 I HA 0.303 4.474 4.170 0.002 0.000 0.291 199 I C 0.618 176.736 176.117 0.001 0.000 1.033 199 I CA -0.594 60.708 61.300 0.002 0.000 1.253 199 I CB 0.922 38.924 38.000 0.003 0.000 1.396 199 I HN 0.021 nan 8.210 nan 0.000 0.476 200 N N 4.731 123.432 118.700 0.002 0.000 2.257 200 N HA 0.146 4.887 4.740 0.002 0.000 0.200 200 N C -0.084 175.428 175.510 0.003 0.000 1.163 200 N CA 0.110 53.161 53.050 0.001 0.000 0.891 200 N CB 1.027 39.514 38.487 0.001 0.000 1.067 200 N HN 0.449 nan 8.380 nan 0.000 0.497 201 K N 0.639 121.042 120.400 0.005 0.000 2.435 201 K HA 0.373 4.694 4.320 0.002 0.000 0.251 201 K C 1.147 177.752 176.600 0.009 0.000 0.954 201 K CA -0.612 55.680 56.287 0.009 0.000 0.820 201 K CB 2.028 34.535 32.500 0.011 0.000 1.292 201 K HN -0.175 nan 8.250 nan 0.000 0.436 202 L N 0.869 122.100 121.223 0.013 0.000 2.013 202 L HA -0.211 4.130 4.340 0.002 0.000 0.212 202 L C 2.263 179.141 176.870 0.015 0.000 1.073 202 L CA 1.248 56.094 54.840 0.009 0.000 0.753 202 L CB -0.295 41.778 42.059 0.023 0.000 0.890 202 L HN 0.420 nan 8.230 nan 0.000 0.432 203 V N 0.170 120.095 119.914 0.019 0.000 2.392 203 V HA -0.300 3.821 4.120 0.002 0.000 0.249 203 V C 1.883 177.986 176.094 0.015 0.000 1.059 203 V CA 2.100 64.410 62.300 0.016 0.000 1.051 203 V CB -0.442 31.388 31.823 0.012 0.000 0.658 203 V HN 0.504 nan 8.190 nan 0.000 0.455 204 D N 0.086 120.493 120.400 0.013 0.000 2.315 204 D HA -0.153 4.488 4.640 0.002 0.000 0.211 204 D C 2.125 178.435 176.300 0.017 0.000 0.977 204 D CA 1.735 55.742 54.000 0.013 0.000 0.894 204 D CB -0.459 40.346 40.800 0.009 0.000 0.910 204 D HN 0.714 nan 8.370 nan 0.000 0.490 205 T N -1.779 112.787 114.554 0.020 0.000 3.113 205 T HA -0.007 4.344 4.350 0.002 0.000 0.263 205 T C 1.782 176.508 174.700 0.043 0.000 1.143 205 T CA 0.271 62.389 62.100 0.030 0.000 1.090 205 T CB -0.293 68.595 68.868 0.033 0.000 0.922 205 T HN 0.187 nan 8.240 nan 0.000 0.521 206 L N 0.361 121.605 121.223 0.034 0.000 2.607 206 L HA 0.298 4.639 4.340 0.002 0.000 0.228 206 L C 2.074 178.963 176.870 0.032 0.000 1.123 206 L CA -0.025 54.837 54.840 0.037 0.000 0.890 206 L CB -0.014 42.061 42.059 0.027 0.000 1.103 206 L HN 0.229 nan 8.230 nan 0.000 0.468 207 S N -0.277 115.439 115.700 0.027 0.000 2.517 207 S HA 0.252 4.724 4.470 0.002 0.000 0.214 207 S C 0.816 175.430 174.600 0.023 0.000 0.991 207 S CA 0.046 58.259 58.200 0.021 0.000 0.906 207 S CB 0.464 63.672 63.200 0.014 0.000 0.789 207 S HN 0.046 nan 8.310 nan 0.000 0.513 208 I N 2.046 122.633 120.570 0.029 0.000 2.676 208 I HA 0.366 4.537 4.170 0.002 0.000 0.309 208 I C 0.342 176.486 176.117 0.045 0.000 0.990 208 I CA -1.098 60.218 61.300 0.025 0.000 1.168 208 I CB 0.569 38.576 38.000 0.013 0.000 1.343 208 I HN -0.018 nan 8.210 nan 0.000 0.482 209 E N 2.799 123.021 120.200 0.036 0.000 2.290 209 E HA -0.004 4.347 4.350 0.002 0.000 0.277 209 E C 0.651 177.295 176.600 0.074 0.000 1.035 209 E CA -0.161 56.276 56.400 0.063 0.000 0.873 209 E CB 0.635 30.358 29.700 0.039 0.000 1.029 209 E HN 0.470 nan 8.360 nan 0.000 0.419 210 F N 4.234 124.188 119.950 0.006 0.000 2.063 210 F HA -0.307 4.219 4.527 -0.001 0.000 0.298 210 F C 1.317 177.123 175.800 0.009 0.000 1.105 210 F CA 2.282 60.288 58.000 0.009 0.000 1.215 210 F CB 0.046 39.052 39.000 0.009 0.000 0.972 210 F HN 0.463 nan 8.300 nan 0.000 0.483 211 D N -0.291 120.025 120.400 -0.141 0.000 2.218 211 D HA -0.169 4.472 4.640 0.002 0.000 0.204 211 D C 2.200 178.370 176.300 -0.217 0.000 0.976 211 D CA 1.165 55.021 54.000 -0.239 0.000 0.853 211 D CB -0.187 40.600 40.800 -0.022 0.000 0.939 211 D HN 0.349 nan 8.370 nan 0.000 0.481 212 K N 0.044 120.359 120.400 -0.142 0.000 2.116 212 K HA -0.016 4.305 4.320 0.002 0.000 0.203 212 K C 1.990 178.505 176.600 -0.142 0.000 1.052 212 K CA 0.344 56.568 56.287 -0.105 0.000 0.952 212 K CB 0.014 32.482 32.500 -0.053 0.000 0.729 212 K HN 0.146 nan 8.250 nan 0.000 0.446 213 L N 1.485 122.597 121.223 -0.186 0.000 1.994 213 L HA -0.218 4.123 4.340 0.002 0.000 0.208 213 L C 2.643 179.360 176.870 -0.253 0.000 1.071 213 L CA 1.740 56.473 54.840 -0.179 0.000 0.745 213 L CB -0.470 41.499 42.059 -0.149 0.000 0.892 213 L HN 0.271 nan 8.230 nan 0.000 0.431 214 K N -0.282 119.824 120.400 -0.491 0.000 2.074 214 K HA -0.202 4.119 4.320 0.002 0.000 0.209 214 K C 1.833 178.295 176.600 -0.230 0.000 1.048 214 K CA 1.783 57.801 56.287 -0.449 0.000 0.926 214 K CB -0.437 31.633 32.500 -0.718 0.000 0.713 214 K HN 0.406 nan 8.250 nan 0.000 0.444 215 G N 0.862 109.542 108.800 -0.200 0.000 2.422 215 G HA2 -0.211 3.750 3.960 0.002 0.000 0.218 215 G HA3 -0.211 3.750 3.960 0.002 0.000 0.218 215 G C 1.455 176.302 174.900 -0.088 0.000 1.146 215 G CA 0.597 45.626 45.100 -0.117 0.000 0.769 215 G HN 0.203 nan 8.290 nan 0.000 0.547 216 M N 0.353 119.899 119.600 -0.092 0.000 2.216 216 M HA 0.236 4.717 4.480 0.002 0.000 0.264 216 M C 2.334 178.601 176.300 -0.055 0.000 1.080 216 M CA 0.960 56.222 55.300 -0.063 0.000 1.153 216 M CB -0.214 32.353 32.600 -0.055 0.000 1.356 216 M HN 0.466 nan 8.290 nan 0.000 0.432 217 I N -2.861 117.672 120.570 -0.062 0.000 4.009 217 I HA 0.506 4.677 4.170 0.002 0.000 0.331 217 I C 0.419 176.511 176.117 -0.042 0.000 1.462 217 I CA -0.145 61.130 61.300 -0.042 0.000 1.117 217 I CB -0.077 37.909 38.000 -0.023 0.000 1.091 217 I HN 0.285 nan 8.210 nan 0.000 0.410 218 G N 2.277 111.040 108.800 -0.062 0.000 2.705 218 G HA2 -0.238 3.723 3.960 0.002 0.000 0.686 218 G HA3 -0.238 3.723 3.960 0.002 0.000 0.686 218 G C 0.112 174.987 174.900 -0.042 0.000 1.285 218 G CA 0.185 45.256 45.100 -0.048 0.000 0.800 218 G HN 0.552 nan 8.290 nan 0.000 0.611 219 E N 0.700 120.891 120.200 -0.014 0.000 2.031 219 E HA -0.026 4.325 4.350 0.002 0.000 0.193 219 E C 2.834 179.515 176.600 0.135 0.000 0.994 219 E CA 2.056 58.497 56.400 0.069 0.000 0.800 219 E CB -0.251 29.519 29.700 0.116 0.000 0.752 219 E HN 1.225 nan 8.360 nan 0.000 0.447 220 A N 1.069 123.939 122.820 0.083 0.000 1.908 220 A HA -0.239 4.082 4.320 0.002 0.000 0.218 220 A C 2.142 179.790 177.584 0.106 0.000 1.181 220 A CA 2.079 54.165 52.037 0.082 0.000 0.627 220 A CB -0.512 18.502 19.000 0.024 0.000 0.818 220 A HN 0.193 nan 8.150 nan 0.000 0.445 221 K N -0.235 120.207 120.400 0.070 0.000 2.155 221 K HA 0.139 4.460 4.320 0.002 0.000 0.203 221 K C 1.965 178.674 176.600 0.182 0.000 1.052 221 K CA 1.309 57.656 56.287 0.099 0.000 0.948 221 K CB -0.396 32.122 32.500 0.031 0.000 0.728 221 K HN 0.328 nan 8.250 nan 0.000 0.448 222 A N 1.029 123.933 122.820 0.139 0.000 1.855 222 A HA -0.151 4.170 4.320 0.002 0.000 0.215 222 A C 1.908 179.665 177.584 0.288 0.000 1.191 222 A CA 1.752 53.888 52.037 0.165 0.000 0.613 222 A CB -0.447 18.578 19.000 0.042 0.000 0.829 222 A HN 0.315 nan 8.150 nan 0.000 0.442 223 K N -1.669 118.935 120.400 0.340 0.000 2.097 223 K HA -0.172 4.149 4.320 0.002 0.000 0.206 223 K C 1.942 178.680 176.600 0.230 0.000 1.049 223 K CA 1.686 58.130 56.287 0.261 0.000 0.933 223 K CB -0.382 32.235 32.500 0.196 0.000 0.717 223 K HN 0.639 nan 8.250 nan 0.000 0.442 224 Y N 1.707 122.079 120.300 0.121 0.000 2.089 224 Y HA -0.212 4.340 4.550 0.003 0.000 0.282 224 Y C 1.792 177.750 175.900 0.096 0.000 1.139 224 Y CA 1.442 59.619 58.100 0.128 0.000 1.123 224 Y CB -0.391 38.118 38.460 0.081 0.000 0.980 224 Y HN -0.101 nan 8.280 nan 0.000 0.493 225 L N -0.234 121.010 121.223 0.035 0.000 2.042 225 L HA -0.252 4.089 4.340 0.002 0.000 0.210 225 L C 2.529 179.368 176.870 -0.051 0.000 1.076 225 L CA 1.638 56.416 54.840 -0.104 0.000 0.749 225 L CB -0.646 41.433 42.059 0.034 0.000 0.893 225 L HN 0.326 nan 8.230 nan 0.000 0.432 226 I N -0.212 120.387 120.570 0.048 0.000 2.127 226 I HA -0.347 3.824 4.170 0.002 0.000 0.241 226 I C 2.858 178.993 176.117 0.030 0.000 1.075 226 I CA 1.746 63.082 61.300 0.059 0.000 1.334 226 I CB -0.394 37.673 38.000 0.112 0.000 1.040 226 I HN 0.382 nan 8.210 nan 0.000 0.405 227 S N 1.291 117.014 115.700 0.039 0.000 2.374 227 S HA -0.218 4.253 4.470 0.002 0.000 0.227 227 S C 1.989 176.625 174.600 0.059 0.000 1.037 227 S CA 1.344 59.576 58.200 0.053 0.000 1.024 227 S CB -0.993 62.266 63.200 0.099 0.000 0.861 227 S HN 0.419 nan 8.310 nan 0.000 0.456 228 L N 1.190 122.405 121.223 -0.013 0.000 2.109 228 L HA 0.083 4.424 4.340 0.002 0.000 0.207 228 L C 3.149 180.051 176.870 0.054 0.000 1.086 228 L CA 1.032 55.870 54.840 -0.005 0.000 0.760 228 L CB -0.701 41.203 42.059 -0.258 0.000 0.910 228 L HN 0.482 nan 8.230 nan 0.000 0.437 229 A N -0.054 122.773 122.820 0.012 0.000 2.015 229 A HA -0.135 4.186 4.320 0.002 0.000 0.219 229 A C 2.213 179.813 177.584 0.028 0.000 1.163 229 A CA 1.141 53.194 52.037 0.027 0.000 0.646 229 A CB -0.357 18.652 19.000 0.016 0.000 0.806 229 A HN 0.354 nan 8.150 nan 0.000 0.448 230 R N -1.158 119.360 120.500 0.029 0.000 2.317 230 R HA 0.075 4.416 4.340 0.002 0.000 0.208 230 R C 0.018 176.334 176.300 0.026 0.000 0.914 230 R CA 0.539 56.652 56.100 0.022 0.000 1.060 230 R CB -0.038 30.273 30.300 0.017 0.000 1.015 230 R HN 0.468 nan 8.270 nan 0.000 0.498 231 D N 1.168 121.596 120.400 0.046 0.000 2.800 231 D HA -0.180 4.461 4.640 0.002 0.000 0.232 231 D C -0.144 176.193 176.300 0.063 0.000 1.137 231 D CA 1.023 55.053 54.000 0.050 0.000 0.718 231 D CB -0.836 39.964 40.800 -0.001 0.000 1.084 231 D HN 0.461 nan 8.370 nan 0.000 0.432 232 E N -1.021 119.227 120.200 0.079 0.000 2.562 232 E HA 0.070 4.421 4.350 0.002 0.000 0.214 232 E C 0.016 176.663 176.600 0.078 0.000 0.979 232 E CA -0.525 55.910 56.400 0.059 0.000 1.002 232 E CB 0.429 30.145 29.700 0.025 0.000 1.048 232 E HN 0.528 nan 8.360 nan 0.000 0.488 233 Y N 1.834 122.138 120.300 0.007 0.000 2.620 233 Y HA 0.016 4.566 4.550 0.001 0.000 0.330 233 Y C 0.148 176.062 175.900 0.022 0.000 1.186 233 Y CA 0.517 58.616 58.100 -0.002 0.000 1.467 233 Y CB 0.327 38.761 38.460 -0.042 0.000 1.262 233 Y HN -0.126 nan 8.280 nan 0.000 0.550 234 N N 3.599 121.999 118.700 -0.500 0.000 2.581 234 N HA 0.060 4.802 4.740 0.002 0.000 0.274 234 N C -1.790 173.493 175.510 -0.379 0.000 1.629 234 N CA -0.243 52.638 53.050 -0.281 0.000 0.884 234 N CB 0.130 38.552 38.487 -0.108 0.000 1.423 234 N HN 0.523 nan 8.380 nan 0.000 0.507 235 E N 1.342 121.130 120.200 -0.688 0.000 2.360 235 E HA 0.207 4.558 4.350 0.002 0.000 0.269 235 E C -2.120 174.381 176.600 -0.164 0.000 1.022 235 E CA -1.270 54.894 56.400 -0.393 0.000 0.887 235 E CB 0.483 29.958 29.700 -0.376 0.000 0.990 235 E HN 0.403 nan 8.360 nan 0.000 0.426 236 P HA 0.204 nan 4.420 nan 0.000 0.274 236 P C -0.278 177.000 177.300 -0.035 0.000 1.231 236 P CA -0.515 62.556 63.100 -0.049 0.000 0.790 236 P CB 0.704 32.382 31.700 -0.038 0.000 0.951 237 I N 2.890 123.461 120.570 0.001 0.000 2.396 237 I HA 0.326 4.497 4.170 0.002 0.000 0.289 237 I C 0.842 176.980 176.117 0.035 0.000 1.056 237 I CA 0.380 61.695 61.300 0.025 0.000 1.365 237 I CB -0.359 37.694 38.000 0.088 0.000 1.407 237 I HN 0.335 nan 8.210 nan 0.000 0.509 238 R N 4.008 124.527 120.500 0.033 0.000 2.725 238 R HA 0.288 4.629 4.340 0.002 0.000 0.276 238 R C -1.263 175.065 176.300 0.046 0.000 1.189 238 R CA -0.495 55.628 56.100 0.038 0.000 1.083 238 R CB 0.589 30.900 30.300 0.019 0.000 1.262 238 R HN 0.563 nan 8.270 nan 0.000 0.415 239 T N 5.019 119.610 114.554 0.062 0.000 2.871 239 T HA 0.173 4.524 4.350 0.002 0.000 0.296 239 T C 0.556 175.286 174.700 0.049 0.000 0.998 239 T CA 0.215 62.355 62.100 0.066 0.000 1.162 239 T CB 0.062 68.971 68.868 0.069 0.000 0.947 239 T HN 0.356 nan 8.240 nan 0.000 0.536 240 R N 1.573 122.100 120.500 0.045 0.000 2.801 240 R HA 0.418 4.759 4.340 0.002 0.000 0.273 240 R C -0.156 176.169 176.300 0.042 0.000 1.080 240 R CA -0.484 55.636 56.100 0.033 0.000 1.197 240 R CB 0.377 30.692 30.300 0.025 0.000 1.109 240 R HN 0.409 nan 8.270 nan 0.000 0.535 241 V N 1.197 121.134 119.914 0.039 0.000 2.547 241 V HA 0.351 4.473 4.120 0.002 0.000 0.299 241 V C 0.201 176.335 176.094 0.066 0.000 1.040 241 V CA -0.998 61.336 62.300 0.057 0.000 0.913 241 V CB 1.550 33.407 31.823 0.057 0.000 0.992 241 V HN 0.632 nan 8.190 nan 0.000 0.449 242 R N 2.539 123.101 120.500 0.103 0.000 2.483 242 R HA 0.088 4.429 4.340 0.002 0.000 0.329 242 R C 0.596 176.984 176.300 0.147 0.000 0.961 242 R CA 0.164 56.348 56.100 0.140 0.000 1.041 242 R CB 0.277 30.692 30.300 0.191 0.000 0.930 242 R HN 0.659 nan 8.270 nan 0.000 0.413 243 K N 0.647 121.054 120.400 0.012 0.000 2.354 243 K HA 0.036 4.357 4.320 0.002 0.000 0.194 243 K C 0.240 176.601 176.600 -0.399 0.000 1.038 243 K CA 0.313 56.485 56.287 -0.192 0.000 1.052 243 K CB 0.690 33.106 32.500 -0.140 0.000 0.861 243 K HN 0.621 nan 8.250 nan 0.000 0.535 244 S N 0.045 115.683 115.700 -0.102 0.000 2.550 244 S HA 0.600 5.072 4.470 0.002 0.000 0.270 244 S C -1.167 173.590 174.600 0.262 0.000 1.145 244 S CA -1.041 57.159 58.200 0.001 0.000 0.852 244 S CB 1.812 64.982 63.200 -0.049 0.000 1.119 244 S HN -0.102 nan 8.310 nan 0.000 0.465 245 I N 1.195 121.987 120.570 0.370 0.000 2.607 245 I HA 0.857 5.028 4.170 0.002 0.000 0.290 245 I C 0.471 176.745 176.117 0.261 0.000 1.129 245 I CA -0.146 61.330 61.300 0.293 0.000 1.042 245 I CB 1.385 39.546 38.000 0.268 0.000 1.242 245 I HN 1.186 nan 8.210 nan 0.000 0.421 246 G N 4.382 113.289 108.800 0.179 0.000 2.600 246 G HA2 0.759 4.720 3.960 0.002 0.000 0.293 246 G HA3 0.759 4.720 3.960 0.002 0.000 0.293 246 G C -1.791 173.184 174.900 0.126 0.000 1.408 246 G CA -0.726 44.460 45.100 0.143 0.000 0.782 246 G HN 0.554 nan 8.290 nan 0.000 0.482 247 R N -0.893 119.670 120.500 0.106 0.000 2.561 247 R HA 0.672 5.013 4.340 0.002 0.000 0.266 247 R C -1.922 174.423 176.300 0.074 0.000 1.091 247 R CA -0.565 55.596 56.100 0.102 0.000 0.927 247 R CB 1.342 31.724 30.300 0.136 0.000 1.240 247 R HN 0.500 nan 8.270 nan 0.000 0.449 248 I N 5.611 126.218 120.570 0.060 0.000 2.478 248 I HA 0.428 4.599 4.170 0.002 0.000 0.287 248 I C -0.379 175.762 176.117 0.040 0.000 1.042 248 I CA -1.183 60.140 61.300 0.039 0.000 1.067 248 I CB 2.056 40.066 38.000 0.018 0.000 1.233 248 I HN 0.517 nan 8.210 nan 0.000 0.431 249 V N 1.628 121.565 119.914 0.039 0.000 2.881 249 V HA 0.658 4.779 4.120 0.002 0.000 0.316 249 V C -0.002 176.065 176.094 -0.045 0.000 1.070 249 V CA -0.390 61.934 62.300 0.040 0.000 0.976 249 V CB 1.716 33.615 31.823 0.126 0.000 1.038 249 V HN 0.657 nan 8.190 nan 0.000 0.446 250 T N 4.784 119.305 114.554 -0.055 0.000 2.799 250 T HA 0.570 4.921 4.350 0.002 0.000 0.286 250 T C -0.001 174.541 174.700 -0.263 0.000 0.973 250 T CA -0.275 61.747 62.100 -0.131 0.000 1.035 250 T CB 0.941 69.767 68.868 -0.070 0.000 0.932 250 T HN 0.694 nan 8.240 nan 0.000 0.469 251 M N 2.404 121.719 119.600 -0.476 0.000 2.247 251 M HA 0.320 4.802 4.480 0.002 0.000 0.326 251 M C 1.342 177.511 176.300 -0.218 0.000 1.134 251 M CA -0.783 54.042 55.300 -0.791 0.000 1.136 251 M CB 0.734 32.778 32.600 -0.928 0.000 1.454 251 M HN 0.369 nan 8.290 nan 0.000 0.467 252 K N 1.036 121.442 120.400 0.010 0.000 2.147 252 K HA -0.087 4.234 4.320 0.002 0.000 0.205 252 K C 0.147 176.775 176.600 0.045 0.000 1.049 252 K CA 1.331 57.666 56.287 0.080 0.000 0.936 252 K CB -0.030 32.563 32.500 0.154 0.000 0.722 252 K HN 0.649 nan 8.250 nan 0.000 0.446 253 R N -0.724 119.786 120.500 0.017 0.000 2.698 253 R HA 0.407 4.748 4.340 0.002 0.000 0.275 253 R C -1.075 175.209 176.300 -0.026 0.000 1.001 253 R CA -0.949 55.161 56.100 0.016 0.000 0.896 253 R CB 0.655 30.980 30.300 0.041 0.000 1.218 253 R HN -0.271 nan 8.270 nan 0.000 0.462 254 N N 0.588 119.277 118.700 -0.019 0.000 2.416 254 N HA 0.227 4.968 4.740 0.002 0.000 0.246 254 N C -0.735 174.761 175.510 -0.023 0.000 1.260 254 N CA 0.068 53.098 53.050 -0.034 0.000 0.897 254 N CB 1.245 39.721 38.487 -0.018 0.000 1.110 254 N HN 0.646 nan 8.380 nan 0.000 0.439 255 S N -0.419 115.263 115.700 -0.031 0.000 2.588 255 S HA 0.542 5.013 4.470 0.002 0.000 0.269 255 S C -0.129 174.462 174.600 -0.015 0.000 1.157 255 S CA -0.785 57.407 58.200 -0.013 0.000 0.824 255 S CB 1.291 64.491 63.200 -0.000 0.000 1.126 255 S HN 0.727 nan 8.310 nan 0.000 0.464 256 R N 1.510 122.006 120.500 -0.005 0.000 2.541 256 R HA 0.288 4.630 4.340 0.002 0.000 0.332 256 R C -0.407 175.892 176.300 -0.001 0.000 0.951 256 R CA -0.214 55.883 56.100 -0.006 0.000 1.136 256 R CB 0.057 30.355 30.300 -0.003 0.000 1.449 256 R HN 0.553 nan 8.270 nan 0.000 0.531 257 N N 1.958 120.660 118.700 0.004 0.000 2.406 257 N HA -0.022 4.719 4.740 0.002 0.000 0.251 257 N C 0.937 176.449 175.510 0.003 0.000 1.069 257 N CA -0.025 53.030 53.050 0.007 0.000 0.947 257 N CB 1.257 39.753 38.487 0.015 0.000 1.111 257 N HN 0.181 nan 8.380 nan 0.000 0.497 258 L N 4.408 125.630 121.223 -0.002 0.000 2.010 258 L HA -0.202 4.139 4.340 0.002 0.000 0.219 258 L C 1.879 178.733 176.870 -0.027 0.000 1.077 258 L CA 1.913 56.745 54.840 -0.014 0.000 0.773 258 L CB -0.260 41.798 42.059 -0.002 0.000 0.892 258 L HN 0.565 nan 8.230 nan 0.000 0.436 259 E N -0.673 119.522 120.200 -0.008 0.000 2.338 259 E HA -0.227 4.124 4.350 0.002 0.000 0.197 259 E C 2.074 178.669 176.600 -0.008 0.000 1.007 259 E CA 0.979 57.374 56.400 -0.008 0.000 0.849 259 E CB -0.053 29.654 29.700 0.012 0.000 0.774 259 E HN 0.683 nan 8.360 nan 0.000 0.506 260 E N -0.030 120.178 120.200 0.013 0.000 2.250 260 E HA 0.003 4.354 4.350 0.002 0.000 0.192 260 E C 1.916 178.581 176.600 0.109 0.000 0.986 260 E CA 0.179 56.611 56.400 0.053 0.000 0.849 260 E CB 0.224 29.960 29.700 0.060 0.000 0.797 260 E HN 0.185 nan 8.360 nan 0.000 0.482 261 I N 0.430 121.032 120.570 0.054 0.000 2.585 261 I HA -0.138 4.033 4.170 0.002 0.000 0.254 261 I C 2.183 178.283 176.117 -0.028 0.000 1.129 261 I CA 0.376 61.721 61.300 0.074 0.000 1.455 261 I CB -0.102 37.893 38.000 -0.008 0.000 1.111 261 I HN -0.044 nan 8.210 nan 0.000 0.433 262 K N 1.332 121.606 120.400 -0.209 0.000 2.032 262 K HA -0.212 4.109 4.320 0.002 0.000 0.218 262 K C -0.428 175.796 176.600 -0.626 0.000 1.054 262 K CA 2.227 58.148 56.287 -0.610 0.000 0.941 262 K CB -1.547 30.575 32.500 -0.631 0.000 0.720 262 K HN 0.293 nan 8.250 nan 0.000 0.449 263 P HA -0.213 nan 4.420 nan 0.000 0.216 263 P C 1.154 178.378 177.300 -0.128 0.000 1.154 263 P CA 1.752 64.760 63.100 -0.154 0.000 0.865 263 P CB -0.145 31.433 31.700 -0.204 0.000 0.789 264 Y N -0.438 119.815 120.300 -0.078 0.000 2.200 264 Y HA -0.101 4.450 4.550 0.002 0.000 0.290 264 Y C 2.694 178.570 175.900 -0.040 0.000 1.137 264 Y CA 0.769 58.847 58.100 -0.037 0.000 1.163 264 Y CB -1.403 37.033 38.460 -0.040 0.000 0.988 264 Y HN -0.147 nan 8.280 nan 0.000 0.518 265 L N -0.980 120.267 121.223 0.040 0.000 2.046 265 L HA -0.200 4.141 4.340 0.002 0.000 0.208 265 L C 1.901 178.818 176.870 0.077 0.000 1.077 265 L CA 1.757 56.590 54.840 -0.012 0.000 0.747 265 L CB -0.922 41.048 42.059 -0.148 0.000 0.896 265 L HN 0.058 nan 8.230 nan 0.000 0.432 266 F N 0.169 120.082 119.950 -0.062 0.000 2.171 266 F HA -0.111 4.417 4.527 0.002 0.000 0.300 266 F C 2.797 178.558 175.800 -0.065 0.000 1.090 266 F CA 1.453 59.337 58.000 -0.194 0.000 1.293 266 F CB -1.098 37.866 39.000 -0.060 0.000 1.013 266 F HN 0.193 nan 8.300 nan 0.000 0.486 267 R N 0.528 121.150 120.500 0.204 0.000 2.092 267 R HA -0.070 4.271 4.340 0.002 0.000 0.231 267 R C 2.332 178.726 176.300 0.157 0.000 1.119 267 R CA 1.257 57.450 56.100 0.155 0.000 0.970 267 R CB -0.404 29.961 30.300 0.108 0.000 0.864 267 R HN 0.149 nan 8.270 nan 0.000 0.440 268 A N 1.180 124.094 122.820 0.156 0.000 1.877 268 A HA -0.153 4.168 4.320 0.002 0.000 0.216 268 A C 2.175 179.890 177.584 0.219 0.000 1.186 268 A CA 1.595 53.729 52.037 0.161 0.000 0.620 268 A CB -0.591 18.485 19.000 0.127 0.000 0.822 268 A HN 0.377 nan 8.150 nan 0.000 0.443 269 I N -0.500 120.202 120.570 0.220 0.000 2.127 269 I HA -0.251 3.920 4.170 0.002 0.000 0.241 269 I C 2.595 178.938 176.117 0.377 0.000 1.075 269 I CA 1.437 62.944 61.300 0.344 0.000 1.334 269 I CB -0.422 37.644 38.000 0.110 0.000 1.040 269 I HN 0.315 nan 8.210 nan 0.000 0.405 270 E N 0.842 121.194 120.200 0.254 0.000 2.070 270 E HA -0.270 4.081 4.350 0.002 0.000 0.197 270 E C 2.068 178.830 176.600 0.270 0.000 1.004 270 E CA 1.598 58.157 56.400 0.265 0.000 0.805 270 E CB -0.292 29.530 29.700 0.204 0.000 0.744 270 E HN 0.572 nan 8.360 nan 0.000 0.451 271 E N 0.190 120.526 120.200 0.227 0.000 2.106 271 E HA -0.071 4.280 4.350 0.002 0.000 0.192 271 E C 2.207 178.964 176.600 0.262 0.000 0.984 271 E CA 0.841 57.375 56.400 0.223 0.000 0.806 271 E CB 0.020 29.819 29.700 0.165 0.000 0.750 271 E HN 0.030 nan 8.360 nan 0.000 0.458 272 S N 0.073 115.936 115.700 0.273 0.000 2.382 272 S HA -0.152 4.319 4.470 0.002 0.000 0.228 272 S C 1.623 176.252 174.600 0.048 0.000 1.027 272 S CA 0.961 59.309 58.200 0.246 0.000 0.991 272 S CB -0.232 63.257 63.200 0.482 0.000 0.823 272 S HN 0.315 nan 8.310 nan 0.000 0.469 273 Y N -0.153 120.186 120.300 0.065 0.000 2.220 273 Y HA -0.120 4.431 4.550 0.002 0.000 0.291 273 Y C 2.276 178.184 175.900 0.014 0.000 1.129 273 Y CA 1.412 59.480 58.100 -0.053 0.000 1.161 273 Y CB -0.500 37.931 38.460 -0.048 0.000 0.997 273 Y HN 0.337 nan 8.280 nan 0.000 0.522 274 Y N 1.115 121.477 120.300 0.104 0.000 2.165 274 Y HA -0.261 4.290 4.550 0.002 0.000 0.286 274 Y C 2.057 177.957 175.900 0.000 0.000 1.155 274 Y CA 1.711 59.841 58.100 0.051 0.000 1.164 274 Y CB -0.344 38.150 38.460 0.056 0.000 0.978 274 Y HN -0.052 nan 8.280 nan 0.000 0.513 275 K N -0.051 120.332 120.400 -0.028 0.000 2.211 275 K HA -0.115 4.206 4.320 0.002 0.000 0.203 275 K C 2.029 178.504 176.600 -0.208 0.000 1.050 275 K CA 1.234 57.441 56.287 -0.134 0.000 0.945 275 K CB -0.227 32.288 32.500 0.024 0.000 0.732 275 K HN 0.378 nan 8.250 nan 0.000 0.451 276 L N 0.419 121.492 121.223 -0.250 0.000 2.131 276 L HA -0.200 4.141 4.340 0.002 0.000 0.210 276 L C 0.822 177.482 176.870 -0.349 0.000 1.092 276 L CA 0.911 55.529 54.840 -0.370 0.000 0.759 276 L CB -0.315 41.438 42.059 -0.510 0.000 0.903 276 L HN 0.353 nan 8.230 nan 0.000 0.435 277 D N -1.928 118.310 120.400 -0.271 0.000 4.478 277 D HA -0.217 4.424 4.640 0.002 0.000 0.148 277 D C 0.526 176.722 176.300 -0.173 0.000 0.860 277 D CA 1.149 55.019 54.000 -0.217 0.000 1.002 277 D CB -0.654 40.024 40.800 -0.203 0.000 0.614 277 D HN -0.209 nan 8.370 nan 0.000 0.625 278 K N 0.388 120.696 120.400 -0.153 0.000 2.358 278 K HA 0.268 4.589 4.320 0.002 0.000 0.197 278 K C 0.339 176.852 176.600 -0.145 0.000 1.025 278 K CA 0.049 56.269 56.287 -0.113 0.000 1.104 278 K CB -0.006 32.446 32.500 -0.080 0.000 0.855 278 K HN 0.250 nan 8.250 nan 0.000 0.531 279 R N 1.000 121.352 120.500 -0.245 0.000 2.590 279 R HA 0.172 4.513 4.340 0.002 0.000 0.274 279 R C 0.019 176.130 176.300 -0.315 0.000 1.061 279 R CA 0.181 56.070 56.100 -0.351 0.000 1.081 279 R CB 0.497 30.356 30.300 -0.735 0.000 0.984 279 R HN -0.113 nan 8.270 nan 0.000 0.448 280 I N 5.240 125.711 120.570 -0.165 0.000 2.410 280 I HA 0.297 4.468 4.170 0.002 0.000 0.286 280 I C -2.208 173.977 176.117 0.113 0.000 1.009 280 I CA -2.964 58.308 61.300 -0.047 0.000 1.111 280 I CB 1.485 39.501 38.000 0.025 0.000 1.262 280 I HN 0.409 nan 8.210 nan 0.000 0.443 281 P HA 0.367 nan 4.420 nan 0.000 0.286 281 P C -0.234 177.230 177.300 0.273 0.000 1.261 281 P CA -0.509 62.830 63.100 0.399 0.000 0.821 281 P CB 1.916 33.912 31.700 0.493 0.000 1.013 282 K N 0.653 121.208 120.400 0.259 0.000 2.354 282 K HA 0.352 4.673 4.320 0.002 0.000 0.194 282 K C 0.671 177.443 176.600 0.287 0.000 1.038 282 K CA 0.053 56.470 56.287 0.217 0.000 1.052 282 K CB 0.792 33.388 32.500 0.160 0.000 0.861 282 K HN 0.496 nan 8.250 nan 0.000 0.535 283 A N 1.640 124.628 122.820 0.281 0.000 2.365 283 A HA 0.695 5.016 4.320 0.002 0.000 0.318 283 A C -1.236 176.531 177.584 0.305 0.000 1.091 283 A CA -0.672 51.519 52.037 0.258 0.000 0.763 283 A CB 1.166 20.276 19.000 0.184 0.000 1.248 283 A HN 0.219 nan 8.150 nan 0.000 0.442 284 I N 1.184 121.866 120.570 0.186 0.000 2.619 284 I HA 0.601 4.772 4.170 0.002 0.000 0.292 284 I C -1.599 174.421 176.117 -0.163 0.000 1.100 284 I CA -0.519 60.814 61.300 0.054 0.000 1.043 284 I CB 1.858 39.972 38.000 0.189 0.000 1.239 284 I HN 0.872 nan 8.210 nan 0.000 0.420 285 H N 4.694 123.668 119.070 -0.160 0.000 2.637 285 H HA 0.563 5.120 4.556 0.002 0.000 0.363 285 H C -1.074 174.175 175.328 -0.133 0.000 1.131 285 H CA -0.415 55.569 56.048 -0.107 0.000 1.183 285 H CB 2.458 32.165 29.762 -0.093 0.000 1.637 285 H HN 0.232 nan 8.280 nan 0.000 0.531 286 V N 4.067 123.991 119.914 0.016 0.000 2.398 286 V HA 0.337 4.458 4.120 0.002 0.000 0.286 286 V C -0.534 175.568 176.094 0.014 0.000 1.026 286 V CA -0.596 61.701 62.300 -0.006 0.000 0.868 286 V CB 1.487 33.308 31.823 -0.003 0.000 0.982 286 V HN 0.492 nan 8.190 nan 0.000 0.443 287 V N 4.354 124.268 119.914 -0.001 0.000 2.495 287 V HA 0.870 4.991 4.120 0.002 0.000 0.298 287 V C 0.164 176.251 176.094 -0.013 0.000 1.031 287 V CA -0.495 61.803 62.300 -0.003 0.000 0.871 287 V CB 1.697 33.513 31.823 -0.012 0.000 0.988 287 V HN 0.962 nan 8.190 nan 0.000 0.432 288 A N 4.076 126.887 122.820 -0.015 0.000 2.371 288 A HA 0.849 5.170 4.320 0.002 0.000 0.311 288 A C -0.979 176.590 177.584 -0.025 0.000 1.068 288 A CA -0.579 51.443 52.037 -0.025 0.000 0.744 288 A CB 1.889 20.874 19.000 -0.025 0.000 1.239 288 A HN 0.635 nan 8.150 nan 0.000 0.435 289 V N 3.279 123.173 119.914 -0.033 0.000 2.333 289 V HA 0.370 4.491 4.120 0.002 0.000 0.274 289 V C 0.991 177.065 176.094 -0.032 0.000 1.028 289 V CA 0.025 62.307 62.300 -0.030 0.000 0.851 289 V CB 0.895 32.700 31.823 -0.031 0.000 1.000 289 V HN 1.113 nan 8.190 nan 0.000 0.456 290 T N 0.973 115.513 114.554 -0.024 0.000 2.734 290 T HA 0.057 4.408 4.350 0.002 0.000 0.314 290 T C 1.138 175.826 174.700 -0.020 0.000 1.057 290 T CA 0.002 62.089 62.100 -0.022 0.000 1.047 290 T CB 0.838 69.696 68.868 -0.016 0.000 0.991 290 T HN 0.715 nan 8.240 nan 0.000 0.540 291 E N 0.550 120.740 120.200 -0.017 0.000 2.160 291 E HA -0.181 4.170 4.350 0.002 0.000 0.195 291 E C 1.196 177.792 176.600 -0.007 0.000 0.991 291 E CA 1.330 57.723 56.400 -0.012 0.000 0.810 291 E CB -0.105 29.590 29.700 -0.008 0.000 0.742 291 E HN 0.830 nan 8.360 nan 0.000 0.466 292 D N 0.251 120.646 120.400 -0.007 0.000 2.370 292 D HA -0.078 4.563 4.640 0.002 0.000 0.230 292 D C 0.507 176.803 176.300 -0.007 0.000 1.143 292 D CA -0.039 53.958 54.000 -0.005 0.000 0.834 292 D CB 0.057 40.853 40.800 -0.006 0.000 0.944 292 D HN 0.149 nan 8.370 nan 0.000 0.504 293 L N 0.127 121.345 121.223 -0.009 0.000 4.040 293 L HA -0.188 4.153 4.340 0.002 0.000 0.410 293 L C -0.052 176.810 176.870 -0.012 0.000 1.187 293 L CA 0.918 55.752 54.840 -0.011 0.000 0.956 293 L CB -1.946 40.109 42.059 -0.007 0.000 2.022 293 L HN 0.372 nan 8.230 nan 0.000 0.897 294 D N 0.474 120.866 120.400 -0.013 0.000 2.225 294 D HA 0.553 5.194 4.640 0.002 0.000 0.249 294 D C 0.064 176.354 176.300 -0.016 0.000 1.052 294 D CA -0.451 53.541 54.000 -0.014 0.000 0.909 294 D CB 1.582 42.374 40.800 -0.012 0.000 1.186 294 D HN 0.159 nan 8.370 nan 0.000 0.431 295 I N 2.687 123.247 120.570 -0.016 0.000 2.378 295 I HA 0.270 4.442 4.170 0.002 0.000 0.291 295 I C -0.113 175.995 176.117 -0.015 0.000 0.992 295 I CA -0.813 60.477 61.300 -0.017 0.000 1.154 295 I CB 2.012 40.000 38.000 -0.019 0.000 1.315 295 I HN -0.010 nan 8.210 nan 0.000 0.448 296 V N 5.883 125.790 119.914 -0.012 0.000 2.735 296 V HA 0.775 4.896 4.120 0.002 0.000 0.310 296 V C -0.547 175.548 176.094 0.001 0.000 1.061 296 V CA -0.050 62.246 62.300 -0.006 0.000 0.913 296 V CB 2.409 34.227 31.823 -0.007 0.000 1.005 296 V HN 0.899 nan 8.190 nan 0.000 0.428 297 S N 6.544 122.253 115.700 0.015 0.000 2.556 297 S HA 0.822 5.293 4.470 0.002 0.000 0.271 297 S C -1.412 173.220 174.600 0.053 0.000 1.135 297 S CA -1.065 57.158 58.200 0.039 0.000 0.858 297 S CB 2.432 65.667 63.200 0.059 0.000 1.114 297 S HN 0.685 nan 8.310 nan 0.000 0.468 298 R N 0.603 121.131 120.500 0.046 0.000 2.538 298 R HA 0.763 5.104 4.340 0.002 0.000 0.292 298 R C -0.016 176.240 176.300 -0.074 0.000 1.008 298 R CA -0.337 55.764 56.100 0.002 0.000 0.896 298 R CB 1.612 31.904 30.300 -0.014 0.000 1.187 298 R HN 1.045 nan 8.270 nan 0.000 0.440 299 G N 0.774 109.444 108.800 -0.217 0.000 3.015 299 G HA2 0.767 4.728 3.960 0.002 0.000 0.281 299 G HA3 0.767 4.728 3.960 0.002 0.000 0.281 299 G C -1.299 173.348 174.900 -0.421 0.000 1.386 299 G CA -0.578 44.149 45.100 -0.622 0.000 0.959 299 G HN 0.360 nan 8.290 nan 0.000 0.522 300 R N -0.741 119.507 120.500 -0.420 0.000 2.561 300 R HA 0.494 4.835 4.340 0.002 0.000 0.266 300 R C -1.560 174.599 176.300 -0.235 0.000 1.091 300 R CA -0.445 55.465 56.100 -0.318 0.000 0.927 300 R CB 1.771 31.856 30.300 -0.358 0.000 1.240 300 R HN 0.566 nan 8.270 nan 0.000 0.449 301 T N 4.348 118.759 114.554 -0.239 0.000 2.794 301 T HA 0.502 4.853 4.350 0.002 0.000 0.280 301 T C -0.805 173.767 174.700 -0.213 0.000 0.987 301 T CA -0.169 61.881 62.100 -0.084 0.000 0.993 301 T CB 0.393 69.238 68.868 -0.037 0.000 0.939 301 T HN 0.230 nan 8.240 nan 0.000 0.449 302 F N 3.492 123.382 119.950 -0.100 0.000 2.440 302 F HA 0.412 4.940 4.527 0.002 0.000 0.328 302 F C -1.180 174.500 175.800 -0.201 0.000 1.070 302 F CA -2.421 55.447 58.000 -0.220 0.000 1.011 302 F CB 1.092 39.827 39.000 -0.442 0.000 1.226 302 F HN 0.340 nan 8.300 nan 0.000 0.491 303 P HA -0.019 nan 4.420 nan 0.000 0.245 303 P C -0.765 176.614 177.300 0.130 0.000 1.212 303 P CA 1.063 64.201 63.100 0.064 0.000 0.774 303 P CB -0.270 31.497 31.700 0.112 0.000 0.999 304 H N -3.385 115.792 119.070 0.178 0.000 2.960 304 H HA 0.690 5.247 4.556 0.002 0.000 0.303 304 H C 0.284 175.679 175.328 0.112 0.000 1.412 304 H CA -1.052 55.066 56.048 0.118 0.000 1.227 304 H CB 0.019 29.831 29.762 0.083 0.000 1.912 304 H HN -0.135 nan 8.280 nan 0.000 0.583 305 G N -0.308 108.658 108.800 0.278 0.000 2.606 305 G HA2 0.420 4.381 3.960 0.002 0.000 0.252 305 G HA3 0.420 4.381 3.960 0.002 0.000 0.252 305 G C -0.506 174.487 174.900 0.155 0.000 1.206 305 G CA -0.764 44.442 45.100 0.177 0.000 0.861 305 G HN 0.591 nan 8.290 nan 0.000 0.561 306 I N 1.490 122.098 120.570 0.065 0.000 2.328 306 I HA 0.188 4.359 4.170 0.002 0.000 0.287 306 I C 0.815 176.970 176.117 0.064 0.000 1.012 306 I CA -0.491 60.796 61.300 -0.022 0.000 1.195 306 I CB 1.423 39.425 38.000 0.003 0.000 1.350 306 I HN 0.531 nan 8.210 nan 0.000 0.464 307 S N 5.243 120.938 115.700 -0.008 0.000 2.614 307 S HA 0.194 4.665 4.470 0.002 0.000 0.265 307 S C 1.070 175.576 174.600 -0.156 0.000 1.303 307 S CA -0.599 57.568 58.200 -0.056 0.000 1.000 307 S CB 1.631 64.783 63.200 -0.080 0.000 0.935 307 S HN 0.710 nan 8.310 nan 0.000 0.551 308 K N 0.420 120.574 120.400 -0.409 0.000 2.103 308 K HA -0.152 4.169 4.320 0.002 0.000 0.207 308 K C 1.742 178.245 176.600 -0.162 0.000 1.048 308 K CA 1.523 57.458 56.287 -0.587 0.000 0.930 308 K CB -0.179 31.909 32.500 -0.687 0.000 0.716 308 K HN 0.650 nan 8.250 nan 0.000 0.444 309 E N -0.045 120.043 120.200 -0.187 0.000 2.051 309 E HA -0.141 4.211 4.350 0.002 0.000 0.192 309 E C 2.045 178.639 176.600 -0.010 0.000 0.991 309 E CA 1.485 57.802 56.400 -0.139 0.000 0.799 309 E CB -0.555 29.058 29.700 -0.145 0.000 0.748 309 E HN 0.327 nan 8.360 nan 0.000 0.449 310 T N 1.526 116.066 114.554 -0.024 0.000 2.746 310 T HA -0.123 4.228 4.350 0.002 0.000 0.267 310 T C 1.956 176.704 174.700 0.079 0.000 1.039 310 T CA 1.561 63.656 62.100 -0.008 0.000 1.142 310 T CB -0.249 68.537 68.868 -0.136 0.000 0.866 310 T HN 0.290 nan 8.240 nan 0.000 0.444 311 A N 0.444 123.346 122.820 0.136 0.000 1.858 311 A HA -0.101 4.221 4.320 0.002 0.000 0.216 311 A C 2.054 179.814 177.584 0.294 0.000 1.190 311 A CA 1.461 53.686 52.037 0.312 0.000 0.617 311 A CB -1.207 18.078 19.000 0.475 0.000 0.827 311 A HN 0.567 nan 8.150 nan 0.000 0.443 312 Y N -0.074 120.267 120.300 0.068 0.000 2.151 312 Y HA -0.229 4.322 4.550 0.002 0.000 0.284 312 Y C 3.253 179.236 175.900 0.138 0.000 1.166 312 Y CA 1.929 60.043 58.100 0.023 0.000 1.163 312 Y CB -0.148 38.154 38.460 -0.264 0.000 0.974 312 Y HN 0.400 nan 8.280 nan 0.000 0.511 313 S N -0.533 115.319 115.700 0.253 0.000 2.357 313 S HA -0.194 4.277 4.470 0.002 0.000 0.221 313 S C 1.990 176.718 174.600 0.213 0.000 1.031 313 S CA 1.428 59.753 58.200 0.209 0.000 0.982 313 S CB -0.269 63.020 63.200 0.147 0.000 0.853 313 S HN 0.456 nan 8.310 nan 0.000 0.458 314 E N 1.478 121.817 120.200 0.232 0.000 2.106 314 E HA -0.080 4.271 4.350 0.002 0.000 0.192 314 E C 2.132 178.848 176.600 0.194 0.000 0.984 314 E CA 1.634 58.184 56.400 0.250 0.000 0.806 314 E CB -0.490 29.445 29.700 0.391 0.000 0.750 314 E HN 0.627 nan 8.360 nan 0.000 0.458 315 S N -0.892 114.931 115.700 0.205 0.000 2.399 315 S HA -0.121 4.350 4.470 0.002 0.000 0.231 315 S C 2.063 176.743 174.600 0.133 0.000 1.022 315 S CA 1.192 59.485 58.200 0.154 0.000 0.983 315 S CB -0.568 62.734 63.200 0.171 0.000 0.803 315 S HN 0.125 nan 8.310 nan 0.000 0.480 316 V N 2.194 122.217 119.914 0.182 0.000 2.358 316 V HA -0.113 4.008 4.120 0.002 0.000 0.246 316 V C 2.695 178.846 176.094 0.094 0.000 1.047 316 V CA 1.934 64.318 62.300 0.140 0.000 1.035 316 V CB -0.709 31.235 31.823 0.200 0.000 0.658 316 V HN 0.490 nan 8.190 nan 0.000 0.452 317 K N 0.033 120.496 120.400 0.104 0.000 2.057 317 K HA -0.105 4.216 4.320 0.002 0.000 0.207 317 K C 2.102 178.730 176.600 0.047 0.000 1.049 317 K CA 1.367 57.697 56.287 0.073 0.000 0.931 317 K CB -0.333 32.215 32.500 0.080 0.000 0.714 317 K HN 0.357 nan 8.250 nan 0.000 0.440 318 L N 0.674 121.926 121.223 0.048 0.000 2.141 318 L HA -0.166 4.175 4.340 0.002 0.000 0.209 318 L C 2.369 179.247 176.870 0.014 0.000 1.094 318 L CA 0.391 55.243 54.840 0.019 0.000 0.763 318 L CB -0.347 41.719 42.059 0.011 0.000 0.908 318 L HN 0.163 nan 8.230 nan 0.000 0.437 319 L N -0.392 120.843 121.223 0.020 0.000 2.156 319 L HA -0.171 4.170 4.340 0.002 0.000 0.208 319 L C 2.431 179.304 176.870 0.005 0.000 1.095 319 L CA 1.655 56.498 54.840 0.005 0.000 0.770 319 L CB -0.455 41.601 42.059 -0.006 0.000 0.914 319 L HN 0.229 nan 8.230 nan 0.000 0.439 320 Q N -0.718 119.091 119.800 0.015 0.000 2.230 320 Q HA -0.209 4.132 4.340 0.002 0.000 0.202 320 Q C 2.128 178.134 176.000 0.009 0.000 0.963 320 Q CA 1.371 57.182 55.803 0.014 0.000 0.866 320 Q CB -0.065 28.687 28.738 0.023 0.000 0.931 320 Q HN 0.497 nan 8.270 nan 0.000 0.452 321 K N 1.034 121.439 120.400 0.008 0.000 2.025 321 K HA -0.112 4.209 4.320 0.002 0.000 0.207 321 K C 1.931 178.530 176.600 -0.001 0.000 1.049 321 K CA 0.905 57.193 56.287 0.002 0.000 0.933 321 K CB 0.019 32.517 32.500 -0.002 0.000 0.714 321 K HN 0.109 nan 8.250 nan 0.000 0.438 322 I N 1.218 121.787 120.570 -0.001 0.000 2.099 322 I HA -0.340 3.831 4.170 0.002 0.000 0.239 322 I C 2.245 178.360 176.117 -0.004 0.000 1.066 322 I CA 1.343 62.641 61.300 -0.003 0.000 1.324 322 I CB -0.321 37.676 38.000 -0.005 0.000 1.037 322 I HN 0.205 nan 8.210 nan 0.000 0.401 323 L N 0.321 121.541 121.223 -0.004 0.000 2.042 323 L HA -0.245 4.096 4.340 0.002 0.000 0.210 323 L C 2.606 179.475 176.870 -0.002 0.000 1.076 323 L CA 1.543 56.381 54.840 -0.004 0.000 0.749 323 L CB -0.617 41.440 42.059 -0.003 0.000 0.893 323 L HN 0.285 nan 8.230 nan 0.000 0.432 324 E N 0.797 120.997 120.200 0.000 0.000 2.110 324 E HA -0.213 4.138 4.350 0.002 0.000 0.193 324 E C 1.586 178.185 176.600 -0.001 0.000 0.988 324 E CA 1.364 57.764 56.400 0.001 0.000 0.804 324 E CB 0.075 29.776 29.700 0.003 0.000 0.745 324 E HN 0.490 nan 8.360 nan 0.000 0.458 325 E N -0.461 119.738 120.200 -0.002 0.000 2.476 325 E HA 0.133 4.484 4.350 0.002 0.000 0.196 325 E C -0.551 176.046 176.600 -0.004 0.000 1.029 325 E CA 0.066 56.464 56.400 -0.003 0.000 0.896 325 E CB 0.451 30.149 29.700 -0.004 0.000 1.012 325 E HN 0.129 nan 8.360 nan 0.000 0.475 326 D N 0.029 120.426 120.400 -0.004 0.000 2.890 326 D HA 0.079 4.720 4.640 0.002 0.000 0.233 326 D C 0.327 176.624 176.300 -0.005 0.000 1.306 326 D CA -0.225 53.771 54.000 -0.005 0.000 0.929 326 D CB 1.371 42.167 40.800 -0.007 0.000 1.512 326 D HN -0.159 nan 8.370 nan 0.000 0.568 327 E N 1.466 121.663 120.200 -0.005 0.000 2.152 327 E HA -0.023 4.328 4.350 0.002 0.000 0.192 327 E C 0.348 176.945 176.600 -0.006 0.000 0.983 327 E CA 0.441 56.838 56.400 -0.005 0.000 0.818 327 E CB 0.222 29.919 29.700 -0.004 0.000 0.758 327 E HN 0.256 nan 8.360 nan 0.000 0.467 328 R N 2.038 122.534 120.500 -0.007 0.000 2.817 328 R HA 0.022 4.363 4.340 0.002 0.000 0.264 328 R C 0.360 176.653 176.300 -0.010 0.000 1.009 328 R CA 0.498 56.593 56.100 -0.008 0.000 1.133 328 R CB 0.219 30.513 30.300 -0.010 0.000 1.013 328 R HN -0.028 nan 8.270 nan 0.000 0.453 329 K N 1.106 121.499 120.400 -0.011 0.000 2.138 329 K HA 0.258 4.579 4.320 0.002 0.000 0.251 329 K C 0.075 176.661 176.600 -0.023 0.000 1.015 329 K CA -0.226 56.052 56.287 -0.015 0.000 0.917 329 K CB 0.643 33.136 32.500 -0.012 0.000 1.021 329 K HN 0.373 nan 8.250 nan 0.000 0.485 330 I N 1.964 122.515 120.570 -0.032 0.000 2.359 330 I HA 0.181 4.352 4.170 0.002 0.000 0.294 330 I C 1.377 177.454 176.117 -0.067 0.000 0.987 330 I CA -0.183 61.089 61.300 -0.047 0.000 1.225 330 I CB 1.610 39.580 38.000 -0.051 0.000 1.366 330 I HN 0.676 nan 8.210 nan 0.000 0.466 331 R N 5.307 125.766 120.500 -0.069 0.000 2.103 331 R HA 0.268 4.609 4.340 0.002 0.000 0.212 331 R C 0.236 176.459 176.300 -0.129 0.000 1.107 331 R CA 0.355 56.404 56.100 -0.085 0.000 1.025 331 R CB 0.564 30.833 30.300 -0.052 0.000 0.929 331 R HN 0.553 nan 8.270 nan 0.000 0.456 332 R N 0.071 120.509 120.500 -0.104 0.000 2.740 332 R HA 0.442 4.783 4.340 0.002 0.000 0.282 332 R C -1.415 174.831 176.300 -0.091 0.000 0.969 332 R CA -0.896 55.138 56.100 -0.112 0.000 0.918 332 R CB 2.163 32.423 30.300 -0.067 0.000 1.175 332 R HN 0.027 nan 8.270 nan 0.000 0.464 333 I N 0.067 120.584 120.570 -0.087 0.000 2.769 333 I HA 0.741 4.912 4.170 0.002 0.000 0.298 333 I C -0.638 175.474 176.117 -0.009 0.000 1.128 333 I CA -0.168 61.103 61.300 -0.047 0.000 1.031 333 I CB 2.416 40.384 38.000 -0.053 0.000 1.235 333 I HN 0.786 nan 8.210 nan 0.000 0.423 334 G N 4.622 113.421 108.800 -0.002 0.000 2.489 334 G HA2 0.645 4.606 3.960 0.002 0.000 0.305 334 G HA3 0.645 4.606 3.960 0.002 0.000 0.305 334 G C -1.828 173.066 174.900 -0.011 0.000 1.311 334 G CA 0.028 45.137 45.100 0.014 0.000 0.813 334 G HN 1.248 nan 8.290 nan 0.000 0.480 335 V N -2.676 117.221 119.914 -0.028 0.000 3.114 335 V HA 0.968 5.089 4.120 0.002 0.000 0.308 335 V C -0.731 175.244 176.094 -0.198 0.000 1.168 335 V CA -1.247 60.965 62.300 -0.148 0.000 1.015 335 V CB 1.985 33.664 31.823 -0.241 0.000 1.050 335 V HN 1.137 nan 8.190 nan 0.000 0.433 336 R N 1.428 121.734 120.500 -0.324 0.000 2.574 336 R HA 0.727 5.068 4.340 0.002 0.000 0.288 336 R C -2.206 173.884 176.300 -0.351 0.000 1.004 336 R CA -0.464 55.509 56.100 -0.213 0.000 0.895 336 R CB 1.856 32.105 30.300 -0.086 0.000 1.191 336 R HN 0.716 nan 8.270 nan 0.000 0.444 337 F N 2.405 122.445 119.950 0.151 0.000 2.469 337 F HA 0.576 5.104 4.527 0.002 0.000 0.332 337 F C 0.335 176.253 175.800 0.197 0.000 1.103 337 F CA -0.129 57.990 58.000 0.197 0.000 0.979 337 F CB 2.261 41.355 39.000 0.155 0.000 1.137 337 F HN 0.686 nan 8.300 nan 0.000 0.463 338 S N 0.441 116.280 115.700 0.233 0.000 2.776 338 S HA 0.606 5.077 4.470 0.002 0.000 0.292 338 S C -0.982 173.495 174.600 -0.206 0.000 1.187 338 S CA -1.338 56.717 58.200 -0.242 0.000 0.834 338 S CB 1.648 64.747 63.200 -0.170 0.000 1.199 338 S HN 0.603 nan 8.310 nan 0.000 0.514 339 K N 0.359 120.539 120.400 -0.367 0.000 3.393 339 K HA -0.126 4.195 4.320 0.002 0.000 0.272 339 K C -1.153 175.456 176.600 0.015 0.000 1.004 339 K CA 0.274 56.477 56.287 -0.139 0.000 0.764 339 K CB -1.975 30.526 32.500 0.001 0.000 1.373 339 K HN 0.417 nan 8.250 nan 0.000 0.458 340 F N 0.877 120.861 119.950 0.057 0.000 2.563 340 F HA 0.160 4.688 4.527 0.002 0.000 0.363 340 F C 1.669 177.492 175.800 0.039 0.000 1.123 340 F CA -0.898 57.127 58.000 0.041 0.000 1.307 340 F CB 0.169 39.183 39.000 0.023 0.000 1.115 340 F HN 0.041 nan 8.300 nan 0.000 0.592 341 I N 1.786 122.502 120.570 0.243 0.000 2.638 341 I HA 0.505 4.676 4.170 0.002 0.000 0.286 341 I C 0.364 176.554 176.117 0.121 0.000 1.088 341 I CA 0.555 61.942 61.300 0.145 0.000 1.397 341 I CB 0.698 38.766 38.000 0.112 0.000 1.414 341 I HN 0.818 nan 8.210 nan 0.000 0.566 1000 ? N 0.000 nan 9999.000 nan 0.000 0.000 1000 ? HA 0.000 9999.000 9999.000 0.002 0.000 0.000 1000 ? CA 0.000 nan 9999.000 nan 0.000 0.000 1000 ? CB 0.000 nan 9999.000 nan 0.000 0.000 1000 ? HN 0.000 nan 9999.000 nan 0.000 0.000