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 1hb7_1_C DATA FIRST_RESID 14 DATA SEQUENCE ALRNQQAMAA NLQARQIVLQ QSYPVIQQVE TQTFDPANRS VFDVTPANVG DATA SEQUENCE IVKGFLVKVT AAITNNHATE AVALTDFGPA NLVQRVIYYD PDNQRHTETS DATA SEQUENCE GWHLHFVNTA KQGAPFLSSM VTDSPIKYGD VMNVIDAPAT IAAGATGELT DATA SEQUENCE MYYWVPLAYS ETDLTGAVLA NVPQSKQRLK LEFANNNTAF AAVGANPLEA DATA SEQUENCE IYQGAGAADC EFEEISYTVY QSYLDQLPVG QNGYILPLID LSTLYNLENS DATA SEQUENCE AQAGLTPNVD FVVQYANLYR YLSTIAVFDN GGSFNAGTDI NYLSQRTANF DATA SEQUENCE SDTRKLDPKT WAAQTRRRIA TDFPKGVYYC DNRDKPIYTL QYGNVGFVVN DATA SEQUENCE PKTVNQNARL LMGYEYFTSR TE 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.584 177.584 0.000 0.000 1.274 14 A CA 0.000 52.038 52.037 0.001 0.000 0.836 14 A CB 0.000 19.001 19.000 0.001 0.000 0.831 15 L N 0.724 121.947 121.223 -0.000 0.000 2.718 15 L HA 0.607 4.947 4.340 0.000 0.000 0.242 15 L C 2.168 179.037 176.870 -0.002 0.000 1.203 15 L CA 1.794 56.634 54.840 -0.001 0.000 1.011 15 L CB -2.767 39.292 42.059 -0.001 0.000 1.250 15 L HN 1.250 nan 8.230 nan 0.000 0.437 16 R N 0.639 121.138 120.500 -0.001 0.000 2.119 16 R HA -0.113 4.227 4.340 0.000 0.000 0.222 16 R C 1.981 178.279 176.300 -0.004 0.000 1.088 16 R CA 1.595 57.694 56.100 -0.002 0.000 0.984 16 R CB -1.209 29.091 30.300 -0.000 0.000 0.884 16 R HN 1.012 nan 8.270 nan 0.000 0.447 17 N N -0.658 118.039 118.700 -0.005 0.000 2.333 17 N HA -0.120 4.620 4.740 0.000 0.000 0.178 17 N C 1.810 177.313 175.510 -0.011 0.000 1.018 17 N CA 1.197 54.241 53.050 -0.009 0.000 0.882 17 N CB -0.251 38.230 38.487 -0.009 0.000 0.984 17 N HN 0.595 nan 8.380 nan 0.000 0.434 18 Q N -0.039 119.756 119.800 -0.009 0.000 2.124 18 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 18 Q C 1.737 177.732 176.000 -0.009 0.000 0.977 18 Q CA 1.503 57.301 55.803 -0.009 0.000 0.850 18 Q CB -0.010 28.724 28.738 -0.006 0.000 0.901 18 Q HN 0.620 nan 8.270 nan 0.000 0.429 19 Q N -0.935 118.861 119.800 -0.007 0.000 2.187 19 Q HA -0.026 4.314 4.340 0.000 0.000 0.199 19 Q C 1.941 177.937 176.000 -0.007 0.000 0.957 19 Q CA 0.912 56.712 55.803 -0.006 0.000 0.857 19 Q CB 0.040 28.776 28.738 -0.003 0.000 0.929 19 Q HN 0.372 nan 8.270 nan 0.000 0.453 20 A N 0.831 123.646 122.820 -0.009 0.000 1.898 20 A HA -0.152 4.168 4.320 0.000 0.000 0.216 20 A C 2.054 179.627 177.584 -0.018 0.000 1.181 20 A CA 1.089 53.119 52.037 -0.012 0.000 0.620 20 A CB -0.296 18.697 19.000 -0.013 0.000 0.819 20 A HN 0.209 nan 8.150 nan 0.000 0.442 21 M N -0.310 119.278 119.600 -0.022 0.000 2.086 21 M HA -0.124 4.356 4.480 0.000 0.000 0.261 21 M C 2.530 178.816 176.300 -0.023 0.000 1.067 21 M CA 1.679 56.962 55.300 -0.029 0.000 1.116 21 M CB -1.461 31.122 32.600 -0.029 0.000 1.348 21 M HN 0.490 nan 8.290 nan 0.000 0.407 22 A N 0.079 122.890 122.820 -0.016 0.000 1.902 22 A HA 0.008 4.328 4.320 0.000 0.000 0.217 22 A C 2.417 179.995 177.584 -0.010 0.000 1.181 22 A CA 2.063 54.093 52.037 -0.012 0.000 0.623 22 A CB -0.887 18.109 19.000 -0.008 0.000 0.818 22 A HN 0.482 nan 8.150 nan 0.000 0.443 23 A N 0.292 123.107 122.820 -0.008 0.000 1.902 23 A HA -0.220 4.100 4.320 0.000 0.000 0.217 23 A C 1.963 179.543 177.584 -0.007 0.000 1.181 23 A CA 2.135 54.169 52.037 -0.004 0.000 0.623 23 A CB -0.795 18.204 19.000 -0.002 0.000 0.818 23 A HN 0.651 nan 8.150 nan 0.000 0.443 24 N N -0.288 118.404 118.700 -0.014 0.000 2.025 24 N HA -0.169 4.571 4.740 0.000 0.000 0.194 24 N C 1.602 177.100 175.510 -0.020 0.000 1.044 24 N CA 1.762 54.800 53.050 -0.020 0.000 0.851 24 N CB -0.367 38.099 38.487 -0.034 0.000 1.036 24 N HN 0.283 nan 8.380 nan 0.000 0.422 25 L N 1.250 122.460 121.223 -0.023 0.000 2.042 25 L HA -0.176 4.164 4.340 0.000 0.000 0.210 25 L C 2.347 179.211 176.870 -0.011 0.000 1.076 25 L CA 1.860 56.688 54.840 -0.020 0.000 0.749 25 L CB -1.206 40.841 42.059 -0.019 0.000 0.893 25 L HN 0.433 nan 8.230 nan 0.000 0.432 26 Q N -0.939 118.857 119.800 -0.007 0.000 2.084 26 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 26 Q C 2.121 178.122 176.000 0.001 0.000 0.978 26 Q CA 1.859 57.661 55.803 -0.002 0.000 0.844 26 Q CB -0.211 28.527 28.738 0.001 0.000 0.898 26 Q HN 0.649 nan 8.270 nan 0.000 0.426 27 A N 1.338 124.159 122.820 0.002 0.000 1.902 27 A HA -0.223 4.097 4.320 0.000 0.000 0.217 27 A C 2.140 179.725 177.584 0.002 0.000 1.181 27 A CA 1.538 53.579 52.037 0.007 0.000 0.623 27 A CB -0.703 18.302 19.000 0.010 0.000 0.818 27 A HN 0.438 nan 8.150 nan 0.000 0.443 28 R N -0.319 120.178 120.500 -0.006 0.000 2.073 28 R HA -0.199 4.141 4.340 0.000 0.000 0.234 28 R C 2.347 178.643 176.300 -0.007 0.000 1.134 28 R CA 1.955 58.049 56.100 -0.009 0.000 0.952 28 R CB -0.392 29.898 30.300 -0.016 0.000 0.850 28 R HN 0.709 nan 8.270 nan 0.000 0.433 29 Q N 0.081 119.878 119.800 -0.006 0.000 2.096 29 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 29 Q C 2.234 178.233 176.000 -0.001 0.000 0.982 29 Q CA 1.799 57.599 55.803 -0.004 0.000 0.850 29 Q CB -0.129 28.607 28.738 -0.003 0.000 0.901 29 Q HN 0.456 nan 8.270 nan 0.000 0.422 30 I N -0.184 120.388 120.570 0.003 0.000 2.252 30 I HA -0.234 3.936 4.170 0.000 0.000 0.245 30 I C 2.210 178.331 176.117 0.008 0.000 1.102 30 I CA 0.685 61.990 61.300 0.009 0.000 1.385 30 I CB -0.177 37.832 38.000 0.015 0.000 1.064 30 I HN 0.040 nan 8.210 nan 0.000 0.414 31 V N 1.195 121.110 119.914 0.002 0.000 2.287 31 V HA -0.288 3.832 4.120 0.000 0.000 0.248 31 V C 2.393 178.481 176.094 -0.008 0.000 1.053 31 V CA 1.795 64.091 62.300 -0.006 0.000 1.027 31 V CB -0.438 31.377 31.823 -0.015 0.000 0.646 31 V HN 0.361 nan 8.190 nan 0.000 0.447 32 L N -0.585 120.632 121.223 -0.011 0.000 2.083 32 L HA -0.231 4.109 4.340 0.000 0.000 0.209 32 L C 2.662 179.524 176.870 -0.013 0.000 1.083 32 L CA 1.645 56.474 54.840 -0.020 0.000 0.752 32 L CB -0.579 41.466 42.059 -0.022 0.000 0.899 32 L HN 0.415 nan 8.230 nan 0.000 0.433 33 Q N -0.896 118.903 119.800 -0.001 0.000 2.187 33 Q HA -0.135 4.205 4.340 0.000 0.000 0.199 33 Q C 2.164 178.179 176.000 0.025 0.000 0.957 33 Q CA 0.801 56.610 55.803 0.009 0.000 0.857 33 Q CB 0.058 28.802 28.738 0.009 0.000 0.929 33 Q HN 0.508 nan 8.270 nan 0.000 0.453 34 Q N 0.465 120.280 119.800 0.025 0.000 2.204 34 Q HA 0.037 4.377 4.340 0.000 0.000 0.198 34 Q C 1.313 177.344 176.000 0.053 0.000 0.946 34 Q CA 0.565 56.391 55.803 0.038 0.000 0.859 34 Q CB 0.195 28.952 28.738 0.032 0.000 0.946 34 Q HN 0.259 nan 8.270 nan 0.000 0.474 35 S N -0.503 115.221 115.700 0.040 0.000 2.645 35 S HA 0.340 4.810 4.470 0.000 0.000 0.266 35 S C -0.643 174.019 174.600 0.104 0.000 1.258 35 S CA -0.653 57.580 58.200 0.056 0.000 0.990 35 S CB 0.882 64.091 63.200 0.014 0.000 0.967 35 S HN 0.196 nan 8.310 nan 0.000 0.556 36 Y N 1.850 122.132 120.300 -0.029 0.000 2.350 36 Y HA 0.519 5.069 4.550 0.000 0.000 0.338 36 Y C -2.555 173.295 175.900 -0.083 0.000 0.961 36 Y CA -2.270 55.802 58.100 -0.046 0.000 1.100 36 Y CB 1.948 40.386 38.460 -0.037 0.000 1.179 36 Y HN 0.566 nan 8.280 nan 0.000 0.454 37 P HA 0.196 nan 4.420 nan 0.000 0.271 37 P C -1.266 175.805 177.300 -0.382 0.000 1.216 37 P CA 0.130 62.979 63.100 -0.417 0.000 0.776 37 P CB 1.947 33.397 31.700 -0.416 0.000 0.881 38 V N 4.375 124.030 119.914 -0.431 0.000 2.841 38 V HA 0.477 4.597 4.120 0.000 0.000 0.310 38 V C -0.042 175.811 176.094 -0.402 0.000 1.090 38 V CA -0.737 61.304 62.300 -0.431 0.000 0.930 38 V CB 2.472 33.874 31.823 -0.702 0.000 1.014 38 V HN 0.534 nan 8.190 nan 0.000 0.425 39 I N 4.199 124.683 120.570 -0.144 0.000 2.478 39 I HA 0.639 4.809 4.170 0.000 0.000 0.287 39 I C -0.842 175.376 176.117 0.168 0.000 1.042 39 I CA -0.096 61.221 61.300 0.029 0.000 1.067 39 I CB 1.587 39.607 38.000 0.033 0.000 1.233 39 I HN 0.933 nan 8.210 nan 0.000 0.431 40 Q N 5.768 125.759 119.800 0.318 0.000 2.379 40 Q HA 0.385 4.725 4.340 0.000 0.000 0.278 40 Q C -1.370 174.856 176.000 0.376 0.000 1.068 40 Q CA -0.939 55.082 55.803 0.364 0.000 0.816 40 Q CB 1.932 30.852 28.738 0.304 0.000 1.387 40 Q HN 0.672 nan 8.270 nan 0.000 0.413 41 Q N 1.201 121.148 119.800 0.245 0.000 2.330 41 Q HA 0.105 4.445 4.340 0.000 0.000 0.279 41 Q C -0.557 175.446 176.000 0.006 0.000 1.024 41 Q CA 0.133 55.852 55.803 -0.141 0.000 0.900 41 Q CB 1.085 29.669 28.738 -0.256 0.000 1.221 41 Q HN 0.707 nan 8.270 nan 0.000 0.396 42 V N 2.965 122.876 119.914 -0.004 0.000 2.908 42 V HA 0.191 4.311 4.120 0.000 0.000 0.240 42 V C 0.185 176.298 176.094 0.031 0.000 1.117 42 V CA 0.961 63.299 62.300 0.064 0.000 1.133 42 V CB 0.424 32.325 31.823 0.130 0.000 0.857 42 V HN 0.926 nan 8.190 nan 0.000 0.478 43 E N -1.070 119.135 120.200 0.009 0.000 2.388 43 E HA 0.407 4.757 4.350 0.000 0.000 0.282 43 E C -1.653 174.925 176.600 -0.037 0.000 1.026 43 E CA -0.344 56.067 56.400 0.019 0.000 0.820 43 E CB 2.219 31.984 29.700 0.109 0.000 1.226 43 E HN 0.158 nan 8.360 nan 0.000 0.432 44 T N 2.562 117.026 114.554 -0.151 0.000 2.912 44 T HA 0.496 4.846 4.350 0.000 0.000 0.299 44 T C -1.296 173.123 174.700 -0.467 0.000 1.052 44 T CA -0.626 61.282 62.100 -0.320 0.000 0.996 44 T CB 1.748 70.492 68.868 -0.206 0.000 1.070 44 T HN 0.458 nan 8.240 nan 0.000 0.465 45 Q N 0.787 120.094 119.800 -0.821 0.000 2.353 45 Q HA 0.581 4.921 4.340 0.000 0.000 0.275 45 Q C -1.663 174.060 176.000 -0.462 0.000 1.029 45 Q CA -0.603 54.836 55.803 -0.608 0.000 0.848 45 Q CB 2.139 30.470 28.738 -0.679 0.000 1.390 45 Q HN 0.646 nan 8.270 nan 0.000 0.401 46 T N 3.615 118.050 114.554 -0.199 0.000 2.824 46 T HA 0.773 5.123 4.350 0.000 0.000 0.282 46 T C -1.219 173.480 174.700 -0.001 0.000 0.993 46 T CA -0.371 61.624 62.100 -0.176 0.000 0.967 46 T CB 0.359 69.133 68.868 -0.158 0.000 0.960 46 T HN 0.457 nan 8.240 nan 0.000 0.441 47 F N -0.207 119.634 119.950 -0.182 0.000 2.779 47 F HA 0.732 5.259 4.527 0.000 0.000 0.316 47 F C -1.595 174.171 175.800 -0.057 0.000 1.164 47 F CA -1.319 56.641 58.000 -0.068 0.000 0.924 47 F CB 1.146 40.169 39.000 0.038 0.000 1.348 47 F HN 0.301 nan 8.300 nan 0.000 0.467 48 D N 2.284 122.764 120.400 0.134 0.000 2.349 48 D HA 0.366 5.006 4.640 0.000 0.000 0.232 48 D C -1.892 174.561 176.300 0.255 0.000 1.071 48 D CA -2.615 51.420 54.000 0.058 0.000 0.832 48 D CB 2.247 43.101 40.800 0.090 0.000 1.086 48 D HN 0.324 nan 8.370 nan 0.000 0.504 49 P HA -0.077 nan 4.420 nan 0.000 0.228 49 P C 0.881 178.302 177.300 0.203 0.000 1.151 49 P CA 0.415 63.680 63.100 0.274 0.000 0.770 49 P CB 0.263 31.981 31.700 0.030 0.000 0.786 50 A N -0.092 122.836 122.820 0.179 0.000 2.066 50 A HA -0.110 4.210 4.320 0.000 0.000 0.218 50 A C 2.068 179.724 177.584 0.121 0.000 1.157 50 A CA 1.139 53.267 52.037 0.151 0.000 0.670 50 A CB -0.738 18.347 19.000 0.142 0.000 0.804 50 A HN 0.144 nan 8.150 nan 0.000 0.453 51 N N -1.020 117.762 118.700 0.138 0.000 2.349 51 N HA 0.081 4.821 4.740 0.000 0.000 0.180 51 N C 0.752 176.302 175.510 0.066 0.000 1.024 51 N CA 0.654 53.766 53.050 0.102 0.000 0.869 51 N CB 0.115 38.673 38.487 0.120 0.000 1.022 51 N HN 0.517 nan 8.380 nan 0.000 0.433 52 R N -0.171 120.389 120.500 0.101 0.000 2.561 52 R HA 0.230 4.570 4.340 0.000 0.000 0.266 52 R C -0.684 175.616 176.300 -0.001 0.000 1.091 52 R CA -0.044 56.022 56.100 -0.058 0.000 0.927 52 R CB 0.886 31.045 30.300 -0.236 0.000 1.240 52 R HN 0.098 nan 8.270 nan 0.000 0.449 53 S N 1.081 116.752 115.700 -0.048 0.000 2.733 53 S HA 0.209 4.679 4.470 0.000 0.000 0.247 53 S C -0.231 174.457 174.600 0.148 0.000 1.043 53 S CA -0.234 58.067 58.200 0.169 0.000 1.066 53 S CB 0.827 64.151 63.200 0.207 0.000 1.045 53 S HN 0.164 nan 8.310 nan 0.000 0.586 54 V N 2.709 122.496 119.914 -0.212 0.000 2.417 54 V HA 0.644 4.764 4.120 0.000 0.000 0.291 54 V C -1.340 174.449 176.094 -0.509 0.000 1.024 54 V CA -0.553 61.635 62.300 -0.186 0.000 0.861 54 V CB 0.965 32.688 31.823 -0.167 0.000 0.985 54 V HN 0.405 nan 8.190 nan 0.000 0.436 55 F N 2.084 121.972 119.950 -0.103 0.000 2.556 55 F HA 0.473 5.000 4.527 0.000 0.000 0.314 55 F C -0.069 175.652 175.800 -0.133 0.000 1.106 55 F CA -0.838 57.099 58.000 -0.104 0.000 0.911 55 F CB 1.917 40.881 39.000 -0.060 0.000 1.190 55 F HN 0.385 nan 8.300 nan 0.000 0.448 56 D N 3.168 123.588 120.400 0.033 0.000 2.427 56 D HA 0.360 5.000 4.640 0.000 0.000 0.226 56 D C -0.965 175.336 176.300 0.001 0.000 1.076 56 D CA -0.068 53.916 54.000 -0.028 0.000 0.849 56 D CB 1.427 42.188 40.800 -0.065 0.000 1.052 56 D HN 0.198 nan 8.370 nan 0.000 0.515 57 V N 3.308 123.196 119.914 -0.042 0.000 2.546 57 V HA 0.294 4.414 4.120 0.000 0.000 0.284 57 V C 0.795 176.849 176.094 -0.067 0.000 1.050 57 V CA -0.333 61.948 62.300 -0.032 0.000 0.981 57 V CB 1.667 33.434 31.823 -0.093 0.000 0.990 57 V HN 0.503 nan 8.190 nan 0.000 0.474 58 T N 6.740 121.279 114.554 -0.025 0.000 2.929 58 T HA 0.359 4.709 4.350 0.000 0.000 0.331 58 T C -2.368 172.336 174.700 0.006 0.000 1.120 58 T CA -0.902 61.182 62.100 -0.026 0.000 0.973 58 T CB 0.984 69.844 68.868 -0.013 0.000 1.036 58 T HN 0.481 nan 8.240 nan 0.000 0.502 59 P HA 0.309 nan 4.420 nan 0.000 0.269 59 P C -0.532 176.824 177.300 0.095 0.000 1.215 59 P CA -0.434 62.744 63.100 0.129 0.000 0.780 59 P CB 0.458 32.329 31.700 0.285 0.000 0.898 60 A N 2.296 125.167 122.820 0.085 0.000 2.388 60 A HA 0.221 4.541 4.320 0.000 0.000 0.257 60 A C 0.144 177.709 177.584 -0.032 0.000 1.095 60 A CA -0.276 51.766 52.037 0.009 0.000 0.791 60 A CB -0.288 18.697 19.000 -0.025 0.000 1.029 60 A HN 0.465 nan 8.150 nan 0.000 0.489 61 N N 1.208 119.886 118.700 -0.037 0.000 2.602 61 N HA 0.427 5.167 4.740 0.000 0.000 0.238 61 N C -1.245 174.207 175.510 -0.098 0.000 1.084 61 N CA 0.173 53.198 53.050 -0.041 0.000 0.952 61 N CB 0.897 39.380 38.487 -0.007 0.000 1.244 61 N HN 0.307 nan 8.380 nan 0.000 0.512 62 V N 0.315 120.109 119.914 -0.199 0.000 2.711 62 V HA 0.624 4.744 4.120 0.000 0.000 0.304 62 V C 0.829 176.783 176.094 -0.234 0.000 1.097 62 V CA -0.657 61.486 62.300 -0.260 0.000 0.906 62 V CB 1.331 32.866 31.823 -0.479 0.000 1.015 62 V HN 0.782 nan 8.190 nan 0.000 0.427 63 G N 4.903 113.653 108.800 -0.083 0.000 2.582 63 G HA2 -0.265 3.695 3.960 0.000 0.000 0.300 63 G HA3 -0.265 3.695 3.960 0.000 0.000 0.300 63 G C -0.120 174.770 174.900 -0.015 0.000 1.300 63 G CA 0.482 45.564 45.100 -0.030 0.000 0.959 63 G HN 0.843 nan 8.290 nan 0.000 0.548 64 I N 0.656 121.240 120.570 0.023 0.000 2.325 64 I HA 0.353 4.523 4.170 0.000 0.000 0.291 64 I C 0.456 176.609 176.117 0.059 0.000 1.019 64 I CA -0.636 60.678 61.300 0.024 0.000 1.302 64 I CB 1.457 39.461 38.000 0.007 0.000 1.401 64 I HN 0.301 nan 8.210 nan 0.000 0.485 65 V N 7.602 127.523 119.914 0.012 0.000 2.432 65 V HA 0.171 4.291 4.120 0.000 0.000 0.275 65 V C 0.811 176.842 176.094 -0.104 0.000 1.043 65 V CA -0.303 61.969 62.300 -0.047 0.000 0.925 65 V CB 1.228 32.985 31.823 -0.110 0.000 0.985 65 V HN 0.743 nan 8.190 nan 0.000 0.466 66 K N 2.792 123.130 120.400 -0.104 0.000 2.308 66 K HA 0.483 4.803 4.320 0.000 0.000 0.197 66 K C 0.802 177.300 176.600 -0.169 0.000 1.049 66 K CA 0.707 56.972 56.287 -0.037 0.000 0.991 66 K CB 0.665 33.230 32.500 0.109 0.000 0.836 66 K HN 0.934 nan 8.250 nan 0.000 0.500 67 G N -0.172 108.298 108.800 -0.549 0.000 2.315 67 G HA2 0.344 4.304 3.960 0.000 0.000 0.294 67 G HA3 0.344 4.304 3.960 0.000 0.000 0.294 67 G C -1.951 172.069 174.900 -1.467 0.000 1.300 67 G CA -1.061 43.358 45.100 -1.136 0.000 0.843 67 G HN -0.012 nan 8.290 nan 0.000 0.527 68 F N -0.516 118.846 119.950 -0.979 0.000 2.547 68 F HA 0.673 5.200 4.527 0.000 0.000 0.316 68 F C -0.222 175.468 175.800 -0.183 0.000 1.121 68 F CA -0.848 56.922 58.000 -0.383 0.000 0.911 68 F CB 2.355 41.229 39.000 -0.210 0.000 1.179 68 F HN 0.423 nan 8.300 nan 0.000 0.443 69 L N 4.366 125.860 121.223 0.453 0.000 2.272 69 L HA 0.720 5.060 4.340 0.000 0.000 0.289 69 L C -1.050 176.158 176.870 0.563 0.000 1.032 69 L CA -0.517 54.715 54.840 0.653 0.000 0.810 69 L CB 1.151 43.630 42.059 0.700 0.000 1.205 69 L HN 0.409 nan 8.230 nan 0.000 0.422 70 V N 5.638 125.845 119.914 0.488 0.000 2.357 70 V HA 0.392 4.512 4.120 0.000 0.000 0.284 70 V C 0.055 176.311 176.094 0.271 0.000 1.018 70 V CA -0.822 61.698 62.300 0.366 0.000 0.841 70 V CB 1.171 33.145 31.823 0.252 0.000 0.991 70 V HN 0.722 nan 8.190 nan 0.000 0.437 71 K N 4.287 124.758 120.400 0.118 0.000 2.201 71 K HA 0.676 4.996 4.320 0.000 0.000 0.278 71 K C -1.327 175.240 176.600 -0.054 0.000 1.027 71 K CA -0.343 55.726 56.287 -0.363 0.000 0.909 71 K CB 1.484 33.838 32.500 -0.244 0.000 1.062 71 K HN 0.498 nan 8.250 nan 0.000 0.465 72 V N 3.669 123.535 119.914 -0.080 0.000 2.577 72 V HA 0.334 4.454 4.120 0.000 0.000 0.303 72 V C -0.285 175.825 176.094 0.027 0.000 1.042 72 V CA -0.827 61.538 62.300 0.108 0.000 0.872 72 V CB 1.642 33.659 31.823 0.323 0.000 0.998 72 V HN 1.022 nan 8.190 nan 0.000 0.423 73 T N 1.376 115.932 114.554 0.003 0.000 2.924 73 T HA 0.977 5.327 4.350 0.000 0.000 0.291 73 T C -0.465 174.233 174.700 -0.002 0.000 1.045 73 T CA -0.447 61.657 62.100 0.007 0.000 1.015 73 T CB 2.364 71.226 68.868 -0.010 0.000 1.103 73 T HN 1.449 nan 8.240 nan 0.000 0.496 74 A N 0.365 123.220 122.820 0.057 0.000 2.612 74 A HA 0.898 5.218 4.320 0.000 0.000 0.293 74 A C -1.109 176.553 177.584 0.130 0.000 1.075 74 A CA -0.732 51.367 52.037 0.103 0.000 0.680 74 A CB 1.098 20.264 19.000 0.277 0.000 1.279 74 A HN 1.732 nan 8.150 nan 0.000 0.411 75 A N 0.994 123.899 122.820 0.142 0.000 2.330 75 A HA 0.797 5.117 4.320 0.000 0.000 0.313 75 A C -0.908 176.750 177.584 0.123 0.000 1.124 75 A CA -0.292 51.803 52.037 0.097 0.000 0.774 75 A CB 0.514 19.542 19.000 0.045 0.000 1.198 75 A HN 0.796 nan 8.150 nan 0.000 0.465 76 I N 1.594 122.186 120.570 0.037 0.000 2.545 76 I HA 0.428 4.598 4.170 0.000 0.000 0.292 76 I C -0.325 175.713 176.117 -0.131 0.000 1.040 76 I CA -0.291 60.974 61.300 -0.059 0.000 1.068 76 I CB 2.730 40.668 38.000 -0.104 0.000 1.251 76 I HN 0.577 nan 8.210 nan 0.000 0.424 77 T N 4.006 118.462 114.554 -0.165 0.000 2.807 77 T HA 0.274 4.624 4.350 0.000 0.000 0.279 77 T C -0.397 174.149 174.700 -0.257 0.000 0.993 77 T CA -0.602 61.395 62.100 -0.171 0.000 0.970 77 T CB 1.149 69.957 68.868 -0.101 0.000 0.950 77 T HN 0.416 nan 8.240 nan 0.000 0.441 78 N N 2.760 121.319 118.700 -0.234 0.000 2.485 78 N HA 0.189 4.929 4.740 0.000 0.000 0.243 78 N C -0.017 175.412 175.510 -0.135 0.000 0.987 78 N CA -0.519 52.389 53.050 -0.237 0.000 0.940 78 N CB 0.408 38.761 38.487 -0.224 0.000 1.122 78 N HN 0.368 nan 8.380 nan 0.000 0.509 79 N N 1.506 120.135 118.700 -0.119 0.000 2.276 79 N HA -0.039 4.701 4.740 0.000 0.000 0.212 79 N C -0.320 175.160 175.510 -0.050 0.000 1.127 79 N CA -0.111 52.893 53.050 -0.076 0.000 0.834 79 N CB -0.190 38.250 38.487 -0.079 0.000 1.014 79 N HN 0.654 nan 8.380 nan 0.000 0.491 80 H N 0.320 119.325 119.070 -0.109 0.000 2.871 80 H HA 0.195 4.751 4.556 0.000 0.000 0.355 80 H C 1.325 176.615 175.328 -0.063 0.000 1.092 80 H CA 0.387 56.386 56.048 -0.082 0.000 1.420 80 H CB 1.094 30.805 29.762 -0.084 0.000 1.400 80 H HN 0.132 nan 8.280 nan 0.000 0.604 81 A N 2.580 125.192 122.820 -0.346 0.000 1.969 81 A HA -0.125 4.195 4.320 0.000 0.000 0.218 81 A C 1.867 179.465 177.584 0.023 0.000 1.169 81 A CA 2.169 54.118 52.037 -0.146 0.000 0.635 81 A CB -0.453 18.424 19.000 -0.204 0.000 0.810 81 A HN 0.889 nan 8.150 nan 0.000 0.445 82 T N -5.199 109.497 114.554 0.237 0.000 3.074 82 T HA 0.178 4.528 4.350 0.000 0.000 0.258 82 T C 0.158 174.939 174.700 0.134 0.000 0.891 82 T CA -0.261 61.940 62.100 0.169 0.000 0.867 82 T CB 0.118 69.056 68.868 0.116 0.000 1.261 82 T HN 0.199 nan 8.240 nan 0.000 0.537 83 E N 1.741 122.027 120.200 0.144 0.000 2.242 83 E HA 0.744 5.094 4.350 0.000 0.000 0.275 83 E C -0.188 176.325 176.600 -0.146 0.000 1.002 83 E CA -0.422 55.889 56.400 -0.149 0.000 0.841 83 E CB 1.938 31.366 29.700 -0.452 0.000 1.109 83 E HN 0.538 nan 8.360 nan 0.000 0.394 84 A N 1.686 124.442 122.820 -0.107 0.000 2.239 84 A HA 0.684 5.004 4.320 0.000 0.000 0.303 84 A C -0.111 177.419 177.584 -0.089 0.000 1.114 84 A CA -0.546 51.439 52.037 -0.087 0.000 0.871 84 A CB 0.743 19.714 19.000 -0.047 0.000 1.201 84 A HN 0.400 nan 8.150 nan 0.000 0.506 85 V N -4.011 115.867 119.914 -0.059 0.000 3.007 85 V HA 0.936 5.056 4.120 0.000 0.000 0.311 85 V C -0.223 175.956 176.094 0.141 0.000 1.120 85 V CA -0.333 61.982 62.300 0.024 0.000 0.980 85 V CB 1.098 32.932 31.823 0.019 0.000 1.033 85 V HN 1.855 nan 8.190 nan 0.000 0.429 86 A N 2.759 125.716 122.820 0.228 0.000 2.413 86 A HA 0.856 5.176 4.320 0.000 0.000 0.307 86 A C -0.549 177.159 177.584 0.207 0.000 1.087 86 A CA -0.979 51.202 52.037 0.240 0.000 0.750 86 A CB 1.456 20.516 19.000 0.099 0.000 1.296 86 A HN 1.082 nan 8.150 nan 0.000 0.423 87 L N 1.830 123.072 121.223 0.031 0.000 2.514 87 L HA 0.151 4.491 4.340 0.000 0.000 0.280 87 L C 1.488 178.262 176.870 -0.160 0.000 1.223 87 L CA 0.103 54.763 54.840 -0.301 0.000 0.864 87 L CB 0.509 42.422 42.059 -0.243 0.000 1.118 87 L HN 0.997 nan 8.230 nan 0.000 0.494 88 T N -2.002 112.428 114.554 -0.206 0.000 2.770 88 T HA 0.090 4.440 4.350 0.000 0.000 0.281 88 T C 0.740 175.358 174.700 -0.137 0.000 0.981 88 T CA -0.792 61.204 62.100 -0.175 0.000 0.955 88 T CB 0.791 69.521 68.868 -0.230 0.000 1.060 88 T HN 0.503 nan 8.240 nan 0.000 0.531 89 D N -0.242 120.050 120.400 -0.180 0.000 2.178 89 D HA -0.011 4.629 4.640 0.000 0.000 0.201 89 D C 1.522 177.978 176.300 0.260 0.000 0.980 89 D CA 1.040 55.030 54.000 -0.017 0.000 0.842 89 D CB -0.221 40.523 40.800 -0.093 0.000 0.948 89 D HN 0.468 nan 8.370 nan 0.000 0.472 90 F N 0.199 120.087 119.950 -0.104 0.000 2.473 90 F HA 0.241 4.768 4.527 0.000 0.000 0.294 90 F C 2.201 177.954 175.800 -0.079 0.000 1.103 90 F CA 0.432 58.407 58.000 -0.041 0.000 1.442 90 F CB -0.947 38.005 39.000 -0.080 0.000 1.097 90 F HN -0.020 nan 8.300 nan 0.000 0.547 91 G N 2.639 111.466 108.800 0.043 0.000 2.685 91 G HA2 -0.341 3.619 3.960 0.000 0.000 0.329 91 G HA3 -0.341 3.619 3.960 0.000 0.000 0.329 91 G C -1.112 173.762 174.900 -0.045 0.000 1.271 91 G CA 0.577 45.618 45.100 -0.098 0.000 1.003 91 G HN 0.210 nan 8.290 nan 0.000 0.549 92 P HA 0.044 nan 4.420 nan 0.000 0.225 92 P C 1.662 178.973 177.300 0.018 0.000 1.148 92 P CA 2.315 65.421 63.100 0.010 0.000 0.779 92 P CB -0.379 31.320 31.700 -0.002 0.000 0.780 93 A N 0.190 122.978 122.820 -0.052 0.000 2.121 93 A HA -0.115 4.205 4.320 0.000 0.000 0.218 93 A C 1.878 179.594 177.584 0.221 0.000 1.154 93 A CA 1.112 53.116 52.037 -0.055 0.000 0.679 93 A CB -1.034 17.829 19.000 -0.229 0.000 0.795 93 A HN 0.128 nan 8.150 nan 0.000 0.458 94 N N -0.358 118.470 118.700 0.213 0.000 2.314 94 N HA 0.174 4.914 4.740 0.000 0.000 0.200 94 N C 1.101 176.752 175.510 0.235 0.000 1.135 94 N CA 0.099 53.296 53.050 0.246 0.000 0.835 94 N CB 0.031 38.646 38.487 0.214 0.000 0.989 94 N HN 0.482 nan 8.380 nan 0.000 0.478 95 L N -0.299 121.094 121.223 0.285 0.000 2.141 95 L HA -0.012 4.328 4.340 0.000 0.000 0.209 95 L C 0.329 177.376 176.870 0.295 0.000 1.094 95 L CA 0.805 55.844 54.840 0.331 0.000 0.763 95 L CB 0.193 42.469 42.059 0.363 0.000 0.908 95 L HN -0.116 nan 8.230 nan 0.000 0.437 96 V N 0.004 120.015 119.914 0.161 0.000 2.370 96 V HA 0.120 4.240 4.120 0.000 0.000 0.283 96 V C 0.558 176.558 176.094 -0.157 0.000 1.023 96 V CA -0.525 61.646 62.300 -0.216 0.000 0.857 96 V CB 1.676 33.066 31.823 -0.722 0.000 0.985 96 V HN 0.184 nan 8.190 nan 0.000 0.443 97 Q N 3.572 123.292 119.800 -0.134 0.000 2.123 97 Q HA 0.199 4.539 4.340 0.000 0.000 0.196 97 Q C 0.453 176.361 176.000 -0.153 0.000 0.958 97 Q CA 1.020 56.786 55.803 -0.061 0.000 0.841 97 Q CB 0.440 29.178 28.738 0.000 0.000 0.915 97 Q HN 0.613 nan 8.270 nan 0.000 0.455 98 R N -0.759 119.600 120.500 -0.235 0.000 2.707 98 R HA 0.616 4.956 4.340 0.000 0.000 0.272 98 R C -1.399 174.709 176.300 -0.320 0.000 1.011 98 R CA -0.483 55.468 56.100 -0.248 0.000 0.893 98 R CB 2.376 32.580 30.300 -0.160 0.000 1.233 98 R HN -0.181 nan 8.270 nan 0.000 0.464 99 V N 3.217 122.951 119.914 -0.301 0.000 2.686 99 V HA 0.577 4.697 4.120 0.000 0.000 0.306 99 V C -1.031 174.931 176.094 -0.221 0.000 1.065 99 V CA -0.741 61.377 62.300 -0.303 0.000 0.894 99 V CB 2.085 33.696 31.823 -0.354 0.000 1.004 99 V HN 0.533 nan 8.190 nan 0.000 0.424 100 I N 4.687 125.146 120.570 -0.184 0.000 2.569 100 I HA 0.491 4.661 4.170 0.000 0.000 0.290 100 I C -1.162 174.872 176.117 -0.139 0.000 1.088 100 I CA -0.523 60.672 61.300 -0.174 0.000 1.047 100 I CB 1.972 39.884 38.000 -0.147 0.000 1.237 100 I HN 0.638 nan 8.210 nan 0.000 0.421 101 Y N 6.103 126.218 120.300 -0.307 0.000 2.393 101 Y HA 0.715 5.265 4.550 0.000 0.000 0.341 101 Y C -1.732 173.997 175.900 -0.286 0.000 0.988 101 Y CA -0.848 57.109 58.100 -0.237 0.000 1.078 101 Y CB 1.348 39.678 38.460 -0.216 0.000 1.203 101 Y HN 0.464 nan 8.280 nan 0.000 0.453 102 Y N 4.130 123.873 120.300 -0.928 0.000 2.425 102 Y HA 0.305 4.855 4.550 0.000 0.000 0.344 102 Y C -0.248 175.085 175.900 -0.944 0.000 0.969 102 Y CA -1.179 56.560 58.100 -0.602 0.000 1.052 102 Y CB 1.311 39.578 38.460 -0.320 0.000 1.215 102 Y HN 0.716 nan 8.280 nan 0.000 0.451 103 D N 2.278 122.529 120.400 -0.249 0.000 2.478 103 D HA 0.252 4.892 4.640 0.000 0.000 0.269 103 D C -2.194 174.098 176.300 -0.013 0.000 1.232 103 D CA -2.227 51.724 54.000 -0.082 0.000 1.059 103 D CB 0.241 41.178 40.800 0.228 0.000 1.104 103 D HN 0.164 nan 8.370 nan 0.000 0.566 104 P HA -0.069 nan 4.420 nan 0.000 0.221 104 P C 0.075 177.393 177.300 0.029 0.000 1.145 104 P CA 1.061 64.177 63.100 0.026 0.000 0.795 104 P CB 0.098 31.825 31.700 0.046 0.000 0.775 105 D N -1.986 118.449 120.400 0.059 0.000 2.328 105 D HA 0.034 4.674 4.640 0.000 0.000 0.221 105 D C 0.386 176.719 176.300 0.055 0.000 1.072 105 D CA 0.100 54.132 54.000 0.054 0.000 0.850 105 D CB -0.664 40.178 40.800 0.070 0.000 0.922 105 D HN 0.005 nan 8.370 nan 0.000 0.516 106 N N 1.098 119.830 118.700 0.054 0.000 2.741 106 N HA -0.229 4.511 4.740 0.000 0.000 0.250 106 N C -0.322 175.305 175.510 0.194 0.000 1.115 106 N CA 0.455 53.551 53.050 0.077 0.000 0.724 106 N CB -0.910 37.570 38.487 -0.011 0.000 1.090 106 N HN 0.165 nan 8.380 nan 0.000 0.558 107 Q N 1.047 120.957 119.800 0.184 0.000 2.279 107 Q HA 0.299 4.639 4.340 0.000 0.000 0.256 107 Q C -0.124 176.005 176.000 0.214 0.000 0.937 107 Q CA -0.286 55.620 55.803 0.172 0.000 0.933 107 Q CB 0.750 29.564 28.738 0.127 0.000 1.189 107 Q HN 0.300 nan 8.270 nan 0.000 0.417 108 R N 3.960 124.510 120.500 0.083 0.000 2.438 108 R HA 0.190 4.530 4.340 0.000 0.000 0.287 108 R C -0.088 176.215 176.300 0.006 0.000 1.077 108 R CA 0.068 56.075 56.100 -0.154 0.000 1.034 108 R CB 0.422 30.537 30.300 -0.309 0.000 0.993 108 R HN 0.885 nan 8.270 nan 0.000 0.459 109 H N 0.911 119.921 119.070 -0.100 0.000 4.661 109 H HA 0.147 4.703 4.556 0.000 0.000 0.141 109 H C 0.060 175.295 175.328 -0.156 0.000 1.436 109 H CA -0.456 55.561 56.048 -0.052 0.000 1.052 109 H CB 0.142 29.949 29.762 0.075 0.000 1.383 109 H HN 0.434 nan 8.280 nan 0.000 0.422 110 T N 1.376 115.922 114.554 -0.015 0.000 2.940 110 T HA 0.088 4.438 4.350 0.000 0.000 0.309 110 T C 0.085 174.699 174.700 -0.144 0.000 1.056 110 T CA 0.520 62.528 62.100 -0.152 0.000 1.137 110 T CB 0.317 69.055 68.868 -0.217 0.000 0.976 110 T HN 0.419 nan 8.240 nan 0.000 0.547 111 E N 1.776 121.895 120.200 -0.135 0.000 2.542 111 E HA 0.439 4.789 4.350 0.000 0.000 0.298 111 E C -0.869 175.671 176.600 -0.101 0.000 0.980 111 E CA -0.493 55.830 56.400 -0.129 0.000 0.792 111 E CB 1.033 30.666 29.700 -0.110 0.000 1.463 111 E HN 0.584 nan 8.360 nan 0.000 0.389 112 T N 1.159 115.625 114.554 -0.147 0.000 2.665 112 T HA 0.469 4.819 4.350 0.000 0.000 0.303 112 T C -0.993 173.550 174.700 -0.261 0.000 1.334 112 T CA -0.158 61.847 62.100 -0.157 0.000 1.011 112 T CB 1.010 69.840 68.868 -0.063 0.000 1.573 112 T HN 0.458 nan 8.240 nan 0.000 0.492 113 S N 0.011 115.474 115.700 -0.396 0.000 2.617 113 S HA 0.486 4.956 4.470 0.000 0.000 0.269 113 S C 1.637 175.942 174.600 -0.492 0.000 1.292 113 S CA 0.045 57.938 58.200 -0.512 0.000 1.010 113 S CB 0.880 63.517 63.200 -0.939 0.000 0.944 113 S HN 1.079 nan 8.310 nan 0.000 0.536 114 G N 1.212 109.801 108.800 -0.353 0.000 2.440 114 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 114 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 114 G C 1.325 176.207 174.900 -0.030 0.000 1.154 114 G CA 0.805 45.764 45.100 -0.234 0.000 0.767 114 G HN 0.960 nan 8.290 nan 0.000 0.552 115 W N 0.200 121.457 121.300 -0.072 0.000 2.388 115 W HA -0.046 4.614 4.660 0.000 0.000 0.294 115 W C 1.800 178.014 176.519 -0.509 0.000 1.212 115 W CA 0.884 57.992 57.345 -0.395 0.000 1.271 115 W CB -1.086 28.103 29.460 -0.452 0.000 1.126 115 W HN 0.425 nan 8.180 nan 0.000 0.535 116 H N 1.166 119.805 119.070 -0.718 0.000 2.357 116 H HA -0.173 4.383 4.556 0.000 0.000 0.301 116 H C 2.359 177.557 175.328 -0.216 0.000 1.082 116 H CA 1.741 57.517 56.048 -0.453 0.000 1.342 116 H CB -0.069 29.226 29.762 -0.779 0.000 1.389 116 H HN 0.117 nan 8.280 nan 0.000 0.511 117 L N 0.964 121.952 121.223 -0.391 0.000 2.042 117 L HA -0.195 4.145 4.340 0.000 0.000 0.210 117 L C 2.554 179.321 176.870 -0.171 0.000 1.076 117 L CA 2.366 57.015 54.840 -0.318 0.000 0.749 117 L CB -1.065 40.872 42.059 -0.203 0.000 0.893 117 L HN 0.358 nan 8.230 nan 0.000 0.432 118 H N -1.006 117.977 119.070 -0.144 0.000 2.353 118 H HA -0.186 4.370 4.556 0.000 0.000 0.300 118 H C 1.915 177.216 175.328 -0.046 0.000 1.090 118 H CA 2.224 58.181 56.048 -0.151 0.000 1.327 118 H CB -0.563 29.081 29.762 -0.197 0.000 1.383 118 H HN 0.469 nan 8.280 nan 0.000 0.508 119 F N -0.757 119.074 119.950 -0.198 0.000 2.216 119 F HA -0.157 4.370 4.527 0.000 0.000 0.300 119 F C 2.523 178.251 175.800 -0.121 0.000 1.085 119 F CA 0.553 58.483 58.000 -0.116 0.000 1.326 119 F CB -0.037 38.937 39.000 -0.043 0.000 1.027 119 F HN 0.085 nan 8.300 nan 0.000 0.497 120 V N 0.259 120.163 119.914 -0.018 0.000 2.453 120 V HA -0.284 3.836 4.120 0.000 0.000 0.247 120 V C 1.645 177.679 176.094 -0.100 0.000 1.048 120 V CA 1.961 64.235 62.300 -0.044 0.000 1.049 120 V CB -0.781 30.955 31.823 -0.145 0.000 0.672 120 V HN 0.376 nan 8.190 nan 0.000 0.457 121 N N -0.263 118.286 118.700 -0.252 0.000 2.104 121 N HA -0.188 4.552 4.740 0.000 0.000 0.190 121 N C 1.833 177.202 175.510 -0.236 0.000 1.024 121 N CA 1.817 54.592 53.050 -0.459 0.000 0.853 121 N CB -0.213 37.571 38.487 -1.173 0.000 1.008 121 N HN 0.414 nan 8.380 nan 0.000 0.424 122 T N 0.565 115.017 114.554 -0.171 0.000 2.708 122 T HA -0.091 4.259 4.350 0.000 0.000 0.266 122 T C 2.061 176.733 174.700 -0.048 0.000 1.037 122 T CA 1.192 63.270 62.100 -0.037 0.000 1.146 122 T CB -0.326 68.500 68.868 -0.069 0.000 0.865 122 T HN 0.333 nan 8.240 nan 0.000 0.435 123 A N 1.911 124.710 122.820 -0.035 0.000 1.908 123 A HA -0.144 4.176 4.320 0.000 0.000 0.218 123 A C 2.265 179.842 177.584 -0.012 0.000 1.181 123 A CA 1.362 53.344 52.037 -0.093 0.000 0.627 123 A CB -0.323 18.565 19.000 -0.188 0.000 0.818 123 A HN 0.303 nan 8.150 nan 0.000 0.445 124 K N -0.582 119.815 120.400 -0.005 0.000 2.217 124 K HA -0.139 4.181 4.320 0.000 0.000 0.202 124 K C 2.121 178.705 176.600 -0.027 0.000 1.051 124 K CA 1.410 57.683 56.287 -0.023 0.000 0.952 124 K CB -0.202 32.257 32.500 -0.068 0.000 0.736 124 K HN 0.771 nan 8.250 nan 0.000 0.453 125 Q N -0.005 119.797 119.800 0.004 0.000 2.187 125 Q HA -0.069 4.271 4.340 0.000 0.000 0.199 125 Q C 0.675 176.664 176.000 -0.019 0.000 0.957 125 Q CA 1.303 57.114 55.803 0.014 0.000 0.857 125 Q CB 0.269 29.068 28.738 0.102 0.000 0.929 125 Q HN 0.422 nan 8.270 nan 0.000 0.453 126 G N -0.564 108.218 108.800 -0.029 0.000 2.141 126 G HA2 -0.150 3.810 3.960 0.000 0.000 0.231 126 G HA3 -0.150 3.810 3.960 0.000 0.000 0.231 126 G C -0.058 174.801 174.900 -0.068 0.000 0.984 126 G CA 0.174 45.248 45.100 -0.043 0.000 0.660 126 G HN 0.840 nan 8.290 nan 0.000 0.525 127 A N -1.276 121.501 122.820 -0.072 0.000 2.586 127 A HA 0.790 5.110 4.320 0.000 0.000 0.291 127 A C -3.155 174.395 177.584 -0.056 0.000 1.062 127 A CA -0.745 51.241 52.037 -0.084 0.000 0.666 127 A CB 0.713 19.674 19.000 -0.066 0.000 1.281 127 A HN 0.157 nan 8.150 nan 0.000 0.421 128 P HA 0.130 nan 4.420 nan 0.000 0.258 128 P C -0.350 177.015 177.300 0.107 0.000 1.172 128 P CA 0.518 63.633 63.100 0.026 0.000 0.762 128 P CB -0.146 31.570 31.700 0.027 0.000 0.764 129 F N 5.763 125.719 119.950 0.011 0.000 2.580 129 F HA -0.069 4.458 4.527 0.000 0.000 0.398 129 F C 1.173 176.994 175.800 0.036 0.000 1.023 129 F CA 0.375 58.390 58.000 0.025 0.000 1.188 129 F CB -0.426 38.614 39.000 0.066 0.000 1.005 129 F HN 0.274 nan 8.300 nan 0.000 0.546 130 L N 3.576 124.442 121.223 -0.595 0.000 3.976 130 L HA -0.327 4.013 4.340 0.000 0.000 0.418 130 L C 0.655 177.375 176.870 -0.250 0.000 1.177 130 L CA 0.549 55.055 54.840 -0.557 0.000 0.968 130 L CB -2.380 39.198 42.059 -0.803 0.000 1.933 130 L HN 0.726 nan 8.230 nan 0.000 0.976 131 S N -1.841 113.777 115.700 -0.137 0.000 2.645 131 S HA 0.515 4.985 4.470 0.000 0.000 0.266 131 S C 0.324 174.876 174.600 -0.080 0.000 1.258 131 S CA -0.049 58.109 58.200 -0.070 0.000 0.990 131 S CB 2.184 65.369 63.200 -0.025 0.000 0.967 131 S HN 0.273 nan 8.310 nan 0.000 0.556 132 S N 1.444 117.113 115.700 -0.051 0.000 2.474 132 S HA 0.405 4.875 4.470 0.000 0.000 0.321 132 S C -0.356 174.223 174.600 -0.035 0.000 1.080 132 S CA -0.831 57.343 58.200 -0.045 0.000 1.106 132 S CB 0.003 63.188 63.200 -0.024 0.000 0.984 132 S HN 0.774 nan 8.310 nan 0.000 0.464 133 M N 5.886 125.458 119.600 -0.047 0.000 2.238 133 M HA 0.369 4.849 4.480 0.000 0.000 0.347 133 M C -1.062 175.218 176.300 -0.032 0.000 1.173 133 M CA -0.255 55.019 55.300 -0.044 0.000 1.147 133 M CB 0.638 33.202 32.600 -0.061 0.000 1.547 133 M HN 0.423 nan 8.290 nan 0.000 0.455 134 V N 4.723 124.624 119.914 -0.023 0.000 2.498 134 V HA 0.467 4.587 4.120 0.000 0.000 0.279 134 V C 0.442 176.525 176.094 -0.017 0.000 1.048 134 V CA -0.219 62.074 62.300 -0.011 0.000 0.967 134 V CB 0.996 32.816 31.823 -0.004 0.000 0.988 134 V HN 1.022 nan 8.190 nan 0.000 0.473 135 T N -0.085 114.463 114.554 -0.011 0.000 2.838 135 T HA 0.353 4.703 4.350 0.000 0.000 0.292 135 T C 0.273 174.975 174.700 0.003 0.000 1.113 135 T CA -0.261 61.830 62.100 -0.016 0.000 1.008 135 T CB 1.909 70.752 68.868 -0.041 0.000 1.259 135 T HN 0.619 nan 8.240 nan 0.000 0.520 136 D N -0.131 120.270 120.400 0.001 0.000 2.328 136 D HA 0.083 4.723 4.640 0.000 0.000 0.226 136 D C 0.654 176.970 176.300 0.026 0.000 1.066 136 D CA -0.192 53.815 54.000 0.011 0.000 0.861 136 D CB -0.356 40.447 40.800 0.005 0.000 0.912 136 D HN 0.388 nan 8.370 nan 0.000 0.521 137 S N 1.820 117.545 115.700 0.041 0.000 2.525 137 S HA 0.091 4.561 4.470 0.000 0.000 0.285 137 S C -1.045 173.609 174.600 0.090 0.000 1.283 137 S CA -0.922 57.327 58.200 0.082 0.000 1.072 137 S CB 0.998 64.288 63.200 0.151 0.000 0.867 137 S HN 0.099 nan 8.310 nan 0.000 0.492 138 P HA 0.082 nan 4.420 nan 0.000 0.227 138 P C 0.122 177.440 177.300 0.030 0.000 1.161 138 P CA 0.269 63.393 63.100 0.040 0.000 0.788 138 P CB -0.017 31.698 31.700 0.025 0.000 0.822 139 I N 1.178 121.780 120.570 0.054 0.000 2.648 139 I HA -0.021 4.149 4.170 0.000 0.000 0.284 139 I C 1.332 177.395 176.117 -0.089 0.000 1.153 139 I CA 0.275 61.548 61.300 -0.046 0.000 1.426 139 I CB 0.232 38.202 38.000 -0.050 0.000 1.381 139 I HN -0.272 nan 8.210 nan 0.000 0.571 140 K N 6.666 126.960 120.400 -0.177 0.000 3.000 140 K HA 0.096 4.416 4.320 0.000 0.000 0.265 140 K C -0.730 175.778 176.600 -0.154 0.000 1.260 140 K CA -0.017 56.196 56.287 -0.124 0.000 1.209 140 K CB -0.527 31.919 32.500 -0.090 0.000 1.484 140 K HN 0.388 nan 8.250 nan 0.000 0.283 141 Y N 0.443 120.732 120.300 -0.019 0.000 2.281 141 Y HA 0.317 4.867 4.550 0.000 0.000 0.337 141 Y C 1.546 177.432 175.900 -0.023 0.000 1.304 141 Y CA 0.587 58.672 58.100 -0.024 0.000 1.465 141 Y CB 0.931 39.375 38.460 -0.027 0.000 1.350 141 Y HN 0.469 nan 8.280 nan 0.000 0.575 142 G N 0.157 109.051 108.800 0.157 0.000 2.302 142 G HA2 -0.070 3.890 3.960 0.000 0.000 0.264 142 G HA3 -0.070 3.890 3.960 0.000 0.000 0.264 142 G C -1.767 173.156 174.900 0.039 0.000 1.335 142 G CA -0.866 44.278 45.100 0.074 0.000 0.982 142 G HN 0.540 nan 8.290 nan 0.000 0.473 143 D N 0.500 120.913 120.400 0.022 0.000 2.470 143 D HA 0.435 5.075 4.640 0.000 0.000 0.226 143 D C 1.356 177.663 176.300 0.011 0.000 1.196 143 D CA 0.197 54.204 54.000 0.012 0.000 0.979 143 D CB 0.736 41.543 40.800 0.012 0.000 1.059 143 D HN 0.268 nan 8.370 nan 0.000 0.515 144 V N 3.147 123.066 119.914 0.008 0.000 2.672 144 V HA -0.023 4.097 4.120 0.000 0.000 0.242 144 V C 1.876 177.972 176.094 0.003 0.000 1.059 144 V CA 0.717 63.018 62.300 0.002 0.000 1.081 144 V CB -0.093 31.727 31.823 -0.005 0.000 0.752 144 V HN 0.557 nan 8.190 nan 0.000 0.472 145 M N -0.423 119.178 119.600 0.001 0.000 2.371 145 M HA 0.286 4.766 4.480 0.000 0.000 0.246 145 M C 0.381 176.694 176.300 0.022 0.000 1.103 145 M CA 0.106 55.410 55.300 0.007 0.000 1.010 145 M CB -0.644 31.952 32.600 -0.007 0.000 1.457 145 M HN 0.379 nan 8.290 nan 0.000 0.486 146 N N 1.203 119.915 118.700 0.021 0.000 2.705 146 N HA -0.142 4.598 4.740 0.000 0.000 0.255 146 N C 1.007 176.556 175.510 0.064 0.000 1.008 146 N CA 0.251 53.323 53.050 0.037 0.000 0.742 146 N CB -1.124 37.390 38.487 0.045 0.000 0.906 146 N HN 0.148 nan 8.380 nan 0.000 0.541 147 V N -0.220 119.715 119.914 0.035 0.000 2.261 147 V HA -0.105 4.015 4.120 0.000 0.000 0.246 147 V C 1.405 177.601 176.094 0.170 0.000 1.047 147 V CA 1.567 63.901 62.300 0.056 0.000 1.015 147 V CB 0.025 31.764 31.823 -0.140 0.000 0.642 147 V HN 0.404 nan 8.190 nan 0.000 0.446 148 I N 0.406 121.025 120.570 0.081 0.000 2.447 148 I HA 0.504 4.674 4.170 0.000 0.000 0.287 148 I C -1.140 175.011 176.117 0.056 0.000 1.023 148 I CA -0.318 61.039 61.300 0.095 0.000 1.083 148 I CB 1.796 39.832 38.000 0.060 0.000 1.245 148 I HN 0.257 nan 8.210 nan 0.000 0.434 149 D N 5.464 125.901 120.400 0.062 0.000 2.717 149 D HA 0.786 5.426 4.640 0.000 0.000 0.223 149 D C -1.669 174.671 176.300 0.068 0.000 1.240 149 D CA -0.310 53.724 54.000 0.056 0.000 0.801 149 D CB 2.255 43.090 40.800 0.059 0.000 1.556 149 D HN 0.698 nan 8.370 nan 0.000 0.462 150 A N 2.442 125.306 122.820 0.072 0.000 2.532 150 A HA 0.642 4.962 4.320 0.000 0.000 0.296 150 A C -2.818 174.842 177.584 0.128 0.000 1.058 150 A CA -1.153 50.951 52.037 0.112 0.000 0.729 150 A CB 1.411 20.461 19.000 0.083 0.000 1.285 150 A HN 0.438 nan 8.150 nan 0.000 0.396 151 P HA 0.276 nan 4.420 nan 0.000 0.268 151 P C 0.989 178.412 177.300 0.204 0.000 1.204 151 P CA 0.510 63.702 63.100 0.153 0.000 0.768 151 P CB 1.226 32.999 31.700 0.121 0.000 0.842 152 A N 3.484 126.383 122.820 0.131 0.000 1.978 152 A HA -0.030 4.290 4.320 0.000 0.000 0.220 152 A C 1.117 178.815 177.584 0.190 0.000 1.170 152 A CA 1.890 54.000 52.037 0.120 0.000 0.636 152 A CB -0.925 18.118 19.000 0.071 0.000 0.810 152 A HN 0.741 nan 8.150 nan 0.000 0.448 153 T N -3.744 110.915 114.554 0.175 0.000 2.883 153 T HA 0.676 5.026 4.350 0.000 0.000 0.301 153 T C -0.865 173.857 174.700 0.037 0.000 1.158 153 T CA -0.626 61.561 62.100 0.145 0.000 1.007 153 T CB 1.504 70.412 68.868 0.066 0.000 1.186 153 T HN 0.173 nan 8.240 nan 0.000 0.499 154 I N 1.770 122.284 120.570 -0.093 0.000 2.439 154 I HA 0.567 4.737 4.170 0.000 0.000 0.283 154 I C 0.638 176.673 176.117 -0.138 0.000 1.023 154 I CA -1.126 60.062 61.300 -0.188 0.000 1.100 154 I CB 1.411 39.162 38.000 -0.415 0.000 1.238 154 I HN 1.025 nan 8.210 nan 0.000 0.445 155 A N 4.695 127.464 122.820 -0.085 0.000 2.366 155 A HA 0.698 5.018 4.320 0.000 0.000 0.249 155 A C 0.657 178.201 177.584 -0.067 0.000 1.084 155 A CA -0.247 51.753 52.037 -0.062 0.000 0.794 155 A CB 0.437 19.416 19.000 -0.036 0.000 1.034 155 A HN 0.838 nan 8.150 nan 0.000 0.491 156 A N -0.051 122.745 122.820 -0.040 0.000 2.567 156 A HA 0.457 4.777 4.320 0.000 0.000 0.240 156 A C 1.622 179.188 177.584 -0.030 0.000 1.053 156 A CA 0.927 52.954 52.037 -0.016 0.000 0.755 156 A CB -1.019 18.002 19.000 0.034 0.000 0.978 156 A HN 2.755 nan 8.150 nan 0.000 0.507 157 G N 0.706 109.480 108.800 -0.043 0.000 2.176 157 G HA2 0.149 4.109 3.960 0.000 0.000 0.253 157 G HA3 0.149 4.109 3.960 0.000 0.000 0.253 157 G C 0.520 175.387 174.900 -0.054 0.000 0.979 157 G CA 0.613 45.685 45.100 -0.046 0.000 0.641 157 G HN 2.197 nan 8.290 nan 0.000 0.530 158 A N -0.577 122.201 122.820 -0.069 0.000 2.281 158 A HA 0.881 5.201 4.320 0.000 0.000 0.329 158 A C 0.176 177.705 177.584 -0.092 0.000 1.122 158 A CA 0.537 52.532 52.037 -0.070 0.000 0.850 158 A CB 1.229 20.189 19.000 -0.066 0.000 1.207 158 A HN 0.702 nan 8.150 nan 0.000 0.495 159 T N 0.573 115.084 114.554 -0.072 0.000 2.812 159 T HA 0.625 4.975 4.350 0.000 0.000 0.282 159 T C 0.158 174.825 174.700 -0.056 0.000 0.990 159 T CA 0.021 62.078 62.100 -0.071 0.000 0.960 159 T CB 1.535 70.377 68.868 -0.043 0.000 0.948 159 T HN 1.053 nan 8.240 nan 0.000 0.438 160 G N 1.860 110.621 108.800 -0.066 0.000 2.432 160 G HA2 0.660 4.620 3.960 0.000 0.000 0.331 160 G HA3 0.660 4.620 3.960 0.000 0.000 0.331 160 G C -0.972 173.944 174.900 0.027 0.000 1.170 160 G CA -0.607 44.480 45.100 -0.021 0.000 0.943 160 G HN 0.490 nan 8.290 nan 0.000 0.483 161 E N 0.667 120.899 120.200 0.052 0.000 2.183 161 E HA 0.487 4.837 4.350 0.000 0.000 0.271 161 E C -0.443 176.215 176.600 0.097 0.000 0.919 161 E CA -0.421 56.019 56.400 0.068 0.000 0.781 161 E CB 2.452 32.180 29.700 0.047 0.000 1.140 161 E HN 0.307 nan 8.360 nan 0.000 0.402 162 L N 0.867 122.158 121.223 0.114 0.000 2.354 162 L HA 0.654 4.994 4.340 0.000 0.000 0.264 162 L C -0.119 176.809 176.870 0.097 0.000 1.008 162 L CA -0.888 54.026 54.840 0.123 0.000 0.819 162 L CB 2.142 44.303 42.059 0.171 0.000 1.339 162 L HN 0.333 nan 8.230 nan 0.000 0.420 163 T N 2.151 116.758 114.554 0.087 0.000 2.916 163 T HA 0.703 5.053 4.350 0.000 0.000 0.298 163 T C -0.856 173.885 174.700 0.069 0.000 1.031 163 T CA -0.438 61.706 62.100 0.074 0.000 0.993 163 T CB 2.280 71.212 68.868 0.107 0.000 1.045 163 T HN 0.504 nan 8.240 nan 0.000 0.454 164 M N 2.933 122.542 119.600 0.016 0.000 2.484 164 M HA 0.671 5.151 4.480 0.000 0.000 0.289 164 M C -2.434 173.807 176.300 -0.098 0.000 1.206 164 M CA -0.711 54.575 55.300 -0.024 0.000 0.892 164 M CB 1.762 34.323 32.600 -0.064 0.000 1.712 164 M HN 0.631 nan 8.290 nan 0.000 0.462 165 Y N 2.570 122.829 120.300 -0.068 0.000 2.462 165 Y HA 0.705 5.255 4.550 0.000 0.000 0.346 165 Y C -1.564 174.370 175.900 0.057 0.000 0.976 165 Y CA -0.327 57.843 58.100 0.116 0.000 1.044 165 Y CB 2.091 40.673 38.460 0.204 0.000 1.230 165 Y HN 0.621 nan 8.280 nan 0.000 0.455 166 Y N 1.419 122.003 120.300 0.473 0.000 2.477 166 Y HA 0.269 4.819 4.550 0.000 0.000 0.347 166 Y C -0.947 175.171 175.900 0.363 0.000 0.981 166 Y CA -1.521 56.760 58.100 0.302 0.000 1.033 166 Y CB 1.937 40.456 38.460 0.098 0.000 1.245 166 Y HN 0.645 nan 8.280 nan 0.000 0.455 167 W N 5.223 126.611 121.300 0.148 0.000 2.329 167 W HA 0.657 5.317 4.660 0.000 0.000 0.312 167 W C -1.858 174.685 176.519 0.040 0.000 1.054 167 W CA -1.017 56.404 57.345 0.126 0.000 1.245 167 W CB 1.408 30.899 29.460 0.053 0.000 1.255 167 W HN 0.306 nan 8.180 nan 0.000 0.436 168 V N 9.461 129.096 119.914 -0.464 0.000 2.334 168 V HA 0.185 4.305 4.120 0.000 0.000 0.267 168 V C -1.591 174.003 176.094 -0.834 0.000 1.040 168 V CA -1.552 60.474 62.300 -0.457 0.000 0.866 168 V CB 0.885 32.570 31.823 -0.230 0.000 1.019 168 V HN 0.367 nan 8.190 nan 0.000 0.468 169 P HA 0.392 nan 4.420 nan 0.000 0.282 169 P C 0.046 177.217 177.300 -0.215 0.000 1.249 169 P CA -0.298 62.594 63.100 -0.345 0.000 0.806 169 P CB 2.507 34.328 31.700 0.202 0.000 0.984 170 L N 1.255 122.403 121.223 -0.124 0.000 2.675 170 L HA 0.327 4.667 4.340 0.000 0.000 0.178 170 L C 1.364 178.362 176.870 0.213 0.000 1.135 170 L CA 0.095 54.890 54.840 -0.076 0.000 0.855 170 L CB -0.785 41.104 42.059 -0.284 0.000 1.235 170 L HN 0.323 nan 8.230 nan 0.000 0.499 171 A N -0.918 122.000 122.820 0.163 0.000 2.407 171 A HA -0.006 4.314 4.320 0.000 0.000 0.248 171 A C 0.513 178.265 177.584 0.280 0.000 1.082 171 A CA 0.017 52.174 52.037 0.201 0.000 0.785 171 A CB -0.003 19.076 19.000 0.133 0.000 1.020 171 A HN 0.357 nan 8.150 nan 0.000 0.489 172 Y N 2.226 122.529 120.300 0.005 0.000 2.181 172 Y HA -0.011 4.539 4.550 0.000 0.000 0.288 172 Y C 1.265 177.135 175.900 -0.049 0.000 1.146 172 Y CA 1.720 59.659 58.100 -0.268 0.000 1.164 172 Y CB 0.011 38.331 38.460 -0.232 0.000 0.982 172 Y HN 0.884 nan 8.280 nan 0.000 0.515 173 S N -2.430 113.249 115.700 -0.036 0.000 2.757 173 S HA 0.263 4.733 4.470 0.000 0.000 0.285 173 S C 0.367 174.951 174.600 -0.026 0.000 1.196 173 S CA -0.625 57.508 58.200 -0.111 0.000 0.856 173 S CB 1.065 64.175 63.200 -0.150 0.000 1.212 173 S HN 0.076 nan 8.310 nan 0.000 0.516 174 E N 1.073 121.228 120.200 -0.076 0.000 2.268 174 E HA -0.017 4.333 4.350 0.000 0.000 0.195 174 E C 1.715 178.290 176.600 -0.041 0.000 0.995 174 E CA 1.901 58.259 56.400 -0.071 0.000 0.836 174 E CB -0.364 29.265 29.700 -0.119 0.000 0.763 174 E HN 0.847 nan 8.360 nan 0.000 0.491 175 T N -2.445 112.096 114.554 -0.020 0.000 2.971 175 T HA 0.051 4.402 4.350 0.000 0.000 0.252 175 T C 0.472 175.185 174.700 0.020 0.000 1.022 175 T CA -0.293 61.803 62.100 -0.006 0.000 0.980 175 T CB 0.424 69.288 68.868 -0.007 0.000 1.044 175 T HN -0.201 nan 8.240 nan 0.000 0.501 176 D N 1.221 121.656 120.400 0.057 0.000 2.441 176 D HA 0.308 4.948 4.640 0.000 0.000 0.231 176 D C 0.618 176.960 176.300 0.070 0.000 1.073 176 D CA -0.718 53.329 54.000 0.078 0.000 0.850 176 D CB 0.946 41.857 40.800 0.185 0.000 1.062 176 D HN 0.211 nan 8.370 nan 0.000 0.524 177 L N 2.587 123.823 121.223 0.021 0.000 2.645 177 L HA 0.083 4.423 4.340 0.000 0.000 0.235 177 L C 0.756 177.623 176.870 -0.004 0.000 1.150 177 L CA 0.169 55.021 54.840 0.019 0.000 0.911 177 L CB -0.375 41.687 42.059 0.004 0.000 1.077 177 L HN 0.262 nan 8.230 nan 0.000 0.438 178 T N 0.761 115.278 114.554 -0.061 0.000 2.871 178 T HA 0.247 4.597 4.350 0.000 0.000 0.296 178 T C 1.246 175.921 174.700 -0.040 0.000 0.998 178 T CA 1.010 62.993 62.100 -0.195 0.000 1.162 178 T CB 0.908 69.437 68.868 -0.566 0.000 0.947 178 T HN 0.623 nan 8.240 nan 0.000 0.536 179 G N 2.076 110.879 108.800 0.006 0.000 2.194 179 G HA2 -0.092 3.868 3.960 0.000 0.000 0.236 179 G HA3 -0.092 3.868 3.960 0.000 0.000 0.236 179 G C 0.371 175.377 174.900 0.177 0.000 0.987 179 G CA -0.041 45.166 45.100 0.177 0.000 0.635 179 G HN 1.149 nan 8.290 nan 0.000 0.520 180 A N -0.500 122.380 122.820 0.100 0.000 2.429 180 A HA 0.647 4.967 4.320 0.000 0.000 0.242 180 A C 0.407 178.035 177.584 0.073 0.000 1.088 180 A CA 0.805 52.878 52.037 0.060 0.000 0.784 180 A CB 0.838 19.860 19.000 0.037 0.000 1.038 180 A HN 1.212 nan 8.150 nan 0.000 0.501 181 V N 1.609 121.545 119.914 0.036 0.000 2.487 181 V HA 0.322 4.442 4.120 0.000 0.000 0.298 181 V C -0.568 175.560 176.094 0.056 0.000 1.028 181 V CA -0.506 61.837 62.300 0.072 0.000 0.860 181 V CB 1.404 33.271 31.823 0.075 0.000 0.991 181 V HN 0.775 nan 8.190 nan 0.000 0.427 182 L N 5.314 126.577 121.223 0.067 0.000 2.283 182 L HA 0.715 5.055 4.340 0.000 0.000 0.287 182 L C 0.485 177.390 176.870 0.059 0.000 1.073 182 L CA 0.157 55.028 54.840 0.051 0.000 0.822 182 L CB 0.770 42.864 42.059 0.059 0.000 1.186 182 L HN 0.746 nan 8.230 nan 0.000 0.436 183 A N 4.310 127.153 122.820 0.039 0.000 2.938 183 A HA 0.495 4.815 4.320 0.000 0.000 0.344 183 A C -0.067 177.530 177.584 0.021 0.000 1.142 183 A CA -0.444 51.615 52.037 0.038 0.000 0.841 183 A CB -0.625 18.399 19.000 0.039 0.000 1.083 183 A HN 0.810 nan 8.150 nan 0.000 0.479 184 N N -0.087 118.641 118.700 0.047 0.000 2.299 184 N HA 0.183 4.923 4.740 0.000 0.000 0.246 184 N C -0.992 174.555 175.510 0.061 0.000 1.254 184 N CA -0.170 52.916 53.050 0.060 0.000 0.879 184 N CB 0.583 39.139 38.487 0.116 0.000 1.214 184 N HN 0.062 nan 8.380 nan 0.000 0.510 185 V N 1.764 121.706 119.914 0.046 0.000 2.277 185 V HA 0.424 4.544 4.120 0.000 0.000 0.269 185 V C -2.162 173.946 176.094 0.024 0.000 1.036 185 V CA -1.610 60.712 62.300 0.037 0.000 0.821 185 V CB 0.811 32.656 31.823 0.037 0.000 1.052 185 V HN 0.083 nan 8.190 nan 0.000 0.462 186 P HA 0.328 nan 4.420 nan 0.000 0.266 186 P C 0.629 177.934 177.300 0.009 0.000 1.195 186 P CA 1.294 64.403 63.100 0.014 0.000 0.768 186 P CB 0.518 32.227 31.700 0.014 0.000 0.838 187 Q N -0.409 119.393 119.800 0.003 0.000 2.360 187 Q HA -0.208 4.132 4.340 0.000 0.000 0.192 187 Q C 0.451 176.448 176.000 -0.006 0.000 0.615 187 Q CA 1.420 57.222 55.803 -0.002 0.000 1.355 187 Q CB -2.736 26.002 28.738 -0.001 0.000 1.324 187 Q HN 0.513 nan 8.270 nan 0.000 0.885 188 S N 0.366 116.064 115.700 -0.002 0.000 2.653 188 S HA 0.545 5.015 4.470 0.000 0.000 0.272 188 S C -0.212 174.383 174.600 -0.007 0.000 1.221 188 S CA 0.145 58.342 58.200 -0.005 0.000 1.149 188 S CB 0.394 63.597 63.200 0.006 0.000 1.029 188 S HN 0.830 nan 8.310 nan 0.000 0.481 189 K N 3.349 123.736 120.400 -0.023 0.000 2.087 189 K HA 0.516 4.836 4.320 0.000 0.000 0.255 189 K C -0.218 176.353 176.600 -0.049 0.000 0.988 189 K CA -0.856 55.415 56.287 -0.026 0.000 0.915 189 K CB 0.917 33.397 32.500 -0.033 0.000 1.043 189 K HN 0.464 nan 8.250 nan 0.000 0.457 190 Q N 0.676 120.451 119.800 -0.042 0.000 2.185 190 Q HA 0.395 4.735 4.340 0.000 0.000 0.225 190 Q C -0.767 175.140 176.000 -0.155 0.000 0.983 190 Q CA -0.824 54.913 55.803 -0.110 0.000 0.950 190 Q CB 1.332 30.078 28.738 0.013 0.000 1.176 190 Q HN 0.446 nan 8.270 nan 0.000 0.510 191 R N 0.639 120.977 120.500 -0.270 0.000 2.533 191 R HA 0.419 4.759 4.340 0.000 0.000 0.288 191 R C -1.764 174.408 176.300 -0.215 0.000 1.039 191 R CA -0.730 55.254 56.100 -0.192 0.000 0.909 191 R CB 1.343 31.551 30.300 -0.153 0.000 1.195 191 R HN 0.351 nan 8.270 nan 0.000 0.438 192 L N 3.358 124.466 121.223 -0.192 0.000 2.324 192 L HA 0.411 4.751 4.340 0.000 0.000 0.274 192 L C -0.964 175.796 176.870 -0.183 0.000 1.012 192 L CA -0.284 54.427 54.840 -0.215 0.000 0.859 192 L CB 0.973 42.769 42.059 -0.438 0.000 1.224 192 L HN 0.419 nan 8.230 nan 0.000 0.429 193 K N 6.144 126.465 120.400 -0.133 0.000 2.227 193 K HA 0.553 4.873 4.320 0.000 0.000 0.280 193 K C -1.175 175.294 176.600 -0.218 0.000 1.041 193 K CA -0.401 55.808 56.287 -0.130 0.000 0.905 193 K CB 1.301 33.766 32.500 -0.059 0.000 1.068 193 K HN 0.546 nan 8.250 nan 0.000 0.470 194 L N 3.359 124.427 121.223 -0.258 0.000 2.325 194 L HA 0.324 4.664 4.340 0.000 0.000 0.281 194 L C -0.270 176.360 176.870 -0.400 0.000 1.004 194 L CA -0.552 54.007 54.840 -0.467 0.000 0.823 194 L CB 1.528 43.176 42.059 -0.685 0.000 1.236 194 L HN 0.527 nan 8.230 nan 0.000 0.415 195 E N 3.808 123.753 120.200 -0.424 0.000 2.114 195 E HA 0.392 4.742 4.350 0.000 0.000 0.266 195 E C -1.093 175.338 176.600 -0.282 0.000 0.896 195 E CA -0.452 55.813 56.400 -0.225 0.000 0.750 195 E CB 1.446 31.061 29.700 -0.140 0.000 1.121 195 E HN 0.261 nan 8.360 nan 0.000 0.413 196 F N 1.290 121.263 119.950 0.037 0.000 2.370 196 F HA 0.412 4.939 4.527 0.000 0.000 0.319 196 F C 1.101 176.925 175.800 0.040 0.000 1.129 196 F CA -0.740 57.297 58.000 0.061 0.000 1.109 196 F CB 0.679 39.795 39.000 0.193 0.000 1.262 196 F HN 0.399 nan 8.300 nan 0.000 0.534 197 A N 1.620 124.584 122.820 0.240 0.000 2.406 197 A HA 0.446 4.766 4.320 0.000 0.000 0.243 197 A C -0.307 177.328 177.584 0.085 0.000 1.082 197 A CA -0.275 51.864 52.037 0.170 0.000 0.786 197 A CB -0.062 19.093 19.000 0.260 0.000 1.029 197 A HN 0.855 nan 8.150 nan 0.000 0.495 198 N N -0.663 118.157 118.700 0.201 0.000 3.157 198 N HA 0.237 4.977 4.740 0.000 0.000 0.291 198 N C -0.070 175.694 175.510 0.424 0.000 1.515 198 N CA -0.826 52.376 53.050 0.252 0.000 0.807 198 N CB 0.107 38.707 38.487 0.188 0.000 1.672 198 N HN 0.288 nan 8.380 nan 0.000 0.592 199 N N -0.184 118.789 118.700 0.455 0.000 2.272 199 N HA -0.093 4.647 4.740 0.000 0.000 0.185 199 N C 0.451 176.146 175.510 0.309 0.000 1.014 199 N CA 0.850 54.181 53.050 0.468 0.000 0.870 199 N CB -0.495 38.249 38.487 0.428 0.000 0.975 199 N HN 0.482 nan 8.380 nan 0.000 0.433 200 N N -0.147 118.681 118.700 0.212 0.000 2.207 200 N HA -0.072 4.668 4.740 0.000 0.000 0.182 200 N C 1.888 177.463 175.510 0.107 0.000 1.020 200 N CA 1.610 54.753 53.050 0.154 0.000 0.858 200 N CB -0.569 37.993 38.487 0.125 0.000 0.991 200 N HN 0.460 nan 8.380 nan 0.000 0.427 201 T N -1.969 112.638 114.554 0.089 0.000 3.009 201 T HA 0.253 4.603 4.350 0.000 0.000 0.258 201 T C 1.907 176.588 174.700 -0.032 0.000 1.063 201 T CA 0.737 62.870 62.100 0.056 0.000 1.139 201 T CB -0.095 68.826 68.868 0.088 0.000 0.890 201 T HN 0.101 nan 8.240 nan 0.000 0.471 202 A N 0.629 123.337 122.820 -0.186 0.000 2.067 202 A HA 0.415 4.735 4.320 0.000 0.000 0.217 202 A C 0.423 177.564 177.584 -0.738 0.000 1.156 202 A CA 0.052 51.763 52.037 -0.543 0.000 0.683 202 A CB -0.480 17.986 19.000 -0.890 0.000 0.808 202 A HN 0.589 nan 8.150 nan 0.000 0.455 203 F N -0.495 119.506 119.950 0.086 0.000 2.477 203 F HA 0.640 5.167 4.527 0.000 0.000 0.335 203 F C 0.280 176.111 175.800 0.051 0.000 1.130 203 F CA -0.758 57.278 58.000 0.060 0.000 0.948 203 F CB 1.740 40.755 39.000 0.026 0.000 1.154 203 F HN 0.073 nan 8.300 nan 0.000 0.439 204 A N 2.337 125.270 122.820 0.188 0.000 2.318 204 A HA 0.853 5.173 4.320 0.000 0.000 0.324 204 A C -0.198 177.442 177.584 0.094 0.000 1.170 204 A CA -0.605 51.497 52.037 0.109 0.000 0.810 204 A CB 0.712 19.744 19.000 0.054 0.000 1.198 204 A HN 0.907 nan 8.150 nan 0.000 0.484 205 A N 1.654 124.517 122.820 0.071 0.000 2.346 205 A HA 0.531 4.851 4.320 0.000 0.000 0.252 205 A C 0.423 178.023 177.584 0.027 0.000 1.089 205 A CA -0.289 51.774 52.037 0.044 0.000 0.797 205 A CB -0.023 19.002 19.000 0.040 0.000 1.047 205 A HN 1.194 nan 8.150 nan 0.000 0.494 206 V N 1.035 120.955 119.914 0.010 0.000 2.694 206 V HA 0.374 4.494 4.120 0.000 0.000 0.306 206 V C 1.693 177.791 176.094 0.007 0.000 1.054 206 V CA 1.834 64.137 62.300 0.004 0.000 1.161 206 V CB 0.055 31.874 31.823 -0.007 0.000 0.916 206 V HN 1.959 nan 8.190 nan 0.000 0.490 207 G N 3.295 112.099 108.800 0.006 0.000 2.225 207 G HA2 -0.149 3.811 3.960 0.000 0.000 0.254 207 G HA3 -0.149 3.811 3.960 0.000 0.000 0.254 207 G C 0.434 175.338 174.900 0.008 0.000 0.988 207 G CA 0.308 45.410 45.100 0.003 0.000 0.625 207 G HN 1.506 nan 8.290 nan 0.000 0.527 208 A N -0.156 122.675 122.820 0.017 0.000 2.271 208 A HA 0.645 4.965 4.320 0.000 0.000 0.288 208 A C 0.517 178.117 177.584 0.027 0.000 1.094 208 A CA 0.153 52.203 52.037 0.023 0.000 0.828 208 A CB 0.369 19.390 19.000 0.034 0.000 1.091 208 A HN 0.540 nan 8.150 nan 0.000 0.493 209 N N 1.182 119.901 118.700 0.033 0.000 2.431 209 N HA 0.140 4.880 4.740 0.000 0.000 0.265 209 N C -1.696 173.835 175.510 0.036 0.000 1.184 209 N CA -1.440 51.644 53.050 0.057 0.000 0.943 209 N CB 0.986 39.507 38.487 0.058 0.000 1.080 209 N HN 0.351 nan 8.380 nan 0.000 0.477 210 P HA -0.024 nan 4.420 nan 0.000 0.255 210 P C 1.533 178.656 177.300 -0.295 0.000 1.248 210 P CA -0.115 62.911 63.100 -0.124 0.000 0.807 210 P CB 0.462 32.064 31.700 -0.164 0.000 1.150 211 L N 1.423 122.494 121.223 -0.255 0.000 2.010 211 L HA -0.193 4.147 4.340 0.000 0.000 0.219 211 L C 1.761 178.442 176.870 -0.314 0.000 1.077 211 L CA 2.205 56.786 54.840 -0.431 0.000 0.773 211 L CB -0.882 41.145 42.059 -0.053 0.000 0.892 211 L HN -0.119 nan 8.230 nan 0.000 0.436 212 E N -0.204 119.958 120.200 -0.063 0.000 2.474 212 E HA 0.313 4.663 4.350 0.000 0.000 0.195 212 E C 0.642 177.269 176.600 0.044 0.000 1.039 212 E CA 0.585 57.033 56.400 0.081 0.000 0.881 212 E CB -0.004 29.775 29.700 0.133 0.000 0.970 212 E HN 0.566 nan 8.360 nan 0.000 0.486 213 A N 0.683 123.478 122.820 -0.042 0.000 2.271 213 A HA 0.483 4.803 4.320 0.000 0.000 0.288 213 A C 1.114 178.654 177.584 -0.074 0.000 1.094 213 A CA -0.395 51.609 52.037 -0.055 0.000 0.828 213 A CB 0.484 19.456 19.000 -0.046 0.000 1.091 213 A HN 0.052 nan 8.150 nan 0.000 0.493 214 I N -1.343 119.169 120.570 -0.096 0.000 3.039 214 I HA 0.117 4.287 4.170 0.000 0.000 0.270 214 I C -0.381 175.538 176.117 -0.329 0.000 1.150 214 I CA 0.667 61.873 61.300 -0.157 0.000 1.448 214 I CB 0.009 37.965 38.000 -0.072 0.000 1.197 214 I HN 0.592 nan 8.210 nan 0.000 0.450 215 Y N 0.361 120.682 120.300 0.035 0.000 2.512 215 Y HA 0.554 5.104 4.550 0.000 0.000 0.348 215 Y C -0.277 175.685 175.900 0.103 0.000 0.990 215 Y CA -0.736 57.426 58.100 0.103 0.000 1.033 215 Y CB 1.788 40.372 38.460 0.206 0.000 1.259 215 Y HN -0.069 nan 8.280 nan 0.000 0.461 216 Q N 1.561 121.484 119.800 0.205 0.000 2.359 216 Q HA 0.769 5.109 4.340 0.000 0.000 0.274 216 Q C -1.018 175.037 176.000 0.091 0.000 1.074 216 Q CA -0.656 55.218 55.803 0.119 0.000 0.810 216 Q CB 2.587 31.350 28.738 0.042 0.000 1.342 216 Q HN 0.965 nan 8.270 nan 0.000 0.427 217 G N 0.447 109.276 108.800 0.048 0.000 2.321 217 G HA2 0.376 4.336 3.960 0.000 0.000 0.298 217 G HA3 0.376 4.336 3.960 0.000 0.000 0.298 217 G C -0.368 174.497 174.900 -0.059 0.000 1.385 217 G CA -0.140 44.957 45.100 -0.004 0.000 0.856 217 G HN 0.682 nan 8.290 nan 0.000 0.584 218 A N -0.844 121.909 122.820 -0.111 0.000 2.178 218 A HA 0.352 4.672 4.320 0.000 0.000 0.218 218 A C 2.158 179.502 177.584 -0.399 0.000 1.157 218 A CA 2.530 54.454 52.037 -0.189 0.000 0.689 218 A CB -0.363 18.532 19.000 -0.176 0.000 0.787 218 A HN 1.922 nan 8.150 nan 0.000 0.465 219 G N -1.731 106.845 108.800 -0.373 0.000 3.126 219 G HA2 0.334 4.294 3.960 0.000 0.000 0.224 219 G HA3 0.334 4.294 3.960 0.000 0.000 0.224 219 G C 1.318 176.117 174.900 -0.169 0.000 1.142 219 G CA 0.844 45.669 45.100 -0.457 0.000 0.759 219 G HN 0.585 nan 8.290 nan 0.000 0.550 220 A N 1.595 124.352 122.820 -0.104 0.000 1.903 220 A HA 0.040 4.360 4.320 0.000 0.000 0.219 220 A C 2.778 180.346 177.584 -0.026 0.000 1.191 220 A CA 2.412 54.429 52.037 -0.033 0.000 0.638 220 A CB -0.826 18.217 19.000 0.073 0.000 0.823 220 A HN 0.857 nan 8.150 nan 0.000 0.451 221 A N -0.819 122.018 122.820 0.029 0.000 2.032 221 A HA -0.175 4.145 4.320 0.000 0.000 0.221 221 A C 1.416 179.007 177.584 0.012 0.000 1.165 221 A CA 1.818 53.886 52.037 0.050 0.000 0.645 221 A CB -0.372 18.674 19.000 0.077 0.000 0.807 221 A HN 0.503 nan 8.150 nan 0.000 0.453 222 D N -1.205 119.193 120.400 -0.003 0.000 2.388 222 D HA 0.183 4.823 4.640 0.000 0.000 0.221 222 D C -0.422 175.762 176.300 -0.192 0.000 1.133 222 D CA -0.019 53.948 54.000 -0.055 0.000 0.831 222 D CB -0.094 40.704 40.800 -0.003 0.000 0.962 222 D HN 0.284 nan 8.370 nan 0.000 0.502 223 C N 1.160 120.226 119.300 -0.390 0.000 2.401 223 C HA 0.459 4.919 4.460 0.000 0.000 0.365 223 C C 0.600 175.162 174.990 -0.714 0.000 1.250 223 C CA -0.471 58.067 59.018 -0.799 0.000 2.131 223 C CB 0.788 27.554 27.740 -1.624 0.000 2.445 223 C HN 0.206 nan 8.230 nan 0.000 0.550 224 E N 0.662 120.564 120.200 -0.497 0.000 2.343 224 E HA 0.361 4.711 4.350 0.000 0.000 0.278 224 E C -1.376 175.243 176.600 0.033 0.000 0.910 224 E CA -0.485 55.870 56.400 -0.076 0.000 0.757 224 E CB 1.564 31.266 29.700 0.003 0.000 1.218 224 E HN 0.487 nan 8.360 nan 0.000 0.435 225 F N 1.762 121.862 119.950 0.250 0.000 2.459 225 F HA 0.054 4.581 4.527 0.000 0.000 0.346 225 F C 1.811 177.649 175.800 0.063 0.000 1.128 225 F CA 0.354 58.457 58.000 0.172 0.000 1.268 225 F CB 0.770 39.853 39.000 0.140 0.000 1.161 225 F HN 0.496 nan 8.300 nan 0.000 0.583 226 E N 1.228 121.562 120.200 0.224 0.000 2.201 226 E HA 0.041 4.391 4.350 0.000 0.000 0.193 226 E C -0.211 176.424 176.600 0.058 0.000 0.957 226 E CA 0.579 57.040 56.400 0.102 0.000 0.858 226 E CB 0.354 30.084 29.700 0.050 0.000 0.816 226 E HN 0.803 nan 8.360 nan 0.000 0.475 227 E N -0.504 119.722 120.200 0.043 0.000 2.403 227 E HA 0.505 4.856 4.350 0.000 0.000 0.280 227 E C -1.136 175.303 176.600 -0.267 0.000 1.101 227 E CA -0.523 55.787 56.400 -0.150 0.000 0.856 227 E CB 0.958 30.570 29.700 -0.148 0.000 1.303 227 E HN -0.134 nan 8.360 nan 0.000 0.441 228 I N 0.935 121.094 120.570 -0.684 0.000 2.686 228 I HA 0.548 4.718 4.170 0.000 0.000 0.295 228 I C -0.977 174.607 176.117 -0.889 0.000 1.114 228 I CA -0.939 59.884 61.300 -0.795 0.000 1.038 228 I CB 2.286 39.581 38.000 -1.176 0.000 1.238 228 I HN 0.562 nan 8.210 nan 0.000 0.420 229 S N 4.068 119.477 115.700 -0.484 0.000 2.549 229 S HA 0.776 5.246 4.470 0.000 0.000 0.280 229 S C -1.580 172.921 174.600 -0.164 0.000 1.109 229 S CA -0.433 57.555 58.200 -0.353 0.000 0.905 229 S CB 1.389 64.448 63.200 -0.234 0.000 1.081 229 S HN 0.472 nan 8.310 nan 0.000 0.477 230 Y N -0.037 120.176 120.300 -0.145 0.000 2.553 230 Y HA 0.835 5.385 4.550 0.000 0.000 0.347 230 Y C -0.872 175.004 175.900 -0.039 0.000 1.019 230 Y CA -0.882 57.197 58.100 -0.034 0.000 1.032 230 Y CB 1.411 39.934 38.460 0.105 0.000 1.284 230 Y HN 0.421 nan 8.280 nan 0.000 0.466 231 T N 2.953 117.642 114.554 0.225 0.000 3.011 231 T HA 0.503 4.853 4.350 0.000 0.000 0.303 231 T C -1.436 173.360 174.700 0.159 0.000 0.997 231 T CA -0.638 61.508 62.100 0.078 0.000 1.007 231 T CB 1.365 70.220 68.868 -0.022 0.000 1.017 231 T HN 0.625 nan 8.240 nan 0.000 0.443 232 V N 4.224 124.210 119.914 0.120 0.000 2.394 232 V HA 0.475 4.595 4.120 0.000 0.000 0.282 232 V C -1.077 175.047 176.094 0.050 0.000 1.031 232 V CA -0.728 61.668 62.300 0.159 0.000 0.881 232 V CB 0.750 32.658 31.823 0.141 0.000 0.982 232 V HN 0.810 nan 8.190 nan 0.000 0.451 233 Y N 3.023 123.504 120.300 0.301 0.000 2.352 233 Y HA 0.499 5.049 4.550 0.000 0.000 0.339 233 Y C 0.299 176.395 175.900 0.328 0.000 0.992 233 Y CA -0.346 57.928 58.100 0.289 0.000 1.100 233 Y CB 1.723 40.346 38.460 0.271 0.000 1.192 233 Y HN 0.553 nan 8.280 nan 0.000 0.458 234 Q N 2.120 122.183 119.800 0.439 0.000 2.290 234 Q HA 0.433 4.773 4.340 0.000 0.000 0.259 234 Q C -0.929 175.221 176.000 0.249 0.000 0.941 234 Q CA -0.557 55.415 55.803 0.282 0.000 0.912 234 Q CB 1.342 30.287 28.738 0.345 0.000 1.244 234 Q HN 0.657 nan 8.270 nan 0.000 0.441 235 S N 4.253 119.997 115.700 0.072 0.000 2.429 235 S HA 0.618 5.088 4.470 0.000 0.000 0.302 235 S C -1.376 173.283 174.600 0.097 0.000 1.115 235 S CA -0.359 57.907 58.200 0.109 0.000 1.095 235 S CB 0.202 63.577 63.200 0.293 0.000 0.987 235 S HN 0.564 nan 8.310 nan 0.000 0.474 236 Y N 2.129 122.416 120.300 -0.022 0.000 2.744 236 Y HA 0.723 5.273 4.550 0.000 0.000 0.330 236 Y C -1.847 174.038 175.900 -0.024 0.000 1.263 236 Y CA -1.569 56.508 58.100 -0.040 0.000 1.065 236 Y CB 0.871 39.308 38.460 -0.037 0.000 1.306 236 Y HN 0.394 nan 8.280 nan 0.000 0.459 237 L N 2.317 123.638 121.223 0.163 0.000 2.313 237 L HA 0.481 4.821 4.340 0.000 0.000 0.283 237 L C -1.013 175.967 176.870 0.183 0.000 1.013 237 L CA -0.570 54.305 54.840 0.057 0.000 0.816 237 L CB 1.478 43.545 42.059 0.013 0.000 1.236 237 L HN 0.667 nan 8.230 nan 0.000 0.419 238 D N 1.347 121.834 120.400 0.145 0.000 2.384 238 D HA 0.271 4.911 4.640 0.000 0.000 0.250 238 D C -0.411 175.947 176.300 0.098 0.000 1.029 238 D CA -0.053 54.059 54.000 0.187 0.000 0.990 238 D CB 1.264 42.215 40.800 0.252 0.000 1.175 238 D HN 0.427 nan 8.370 nan 0.000 0.532 239 Q N 0.007 119.854 119.800 0.077 0.000 2.460 239 Q HA -0.184 4.156 4.340 0.000 0.000 0.311 239 Q C -0.511 175.495 176.000 0.010 0.000 1.396 239 Q CA 0.116 55.952 55.803 0.054 0.000 0.838 239 Q CB -1.367 27.414 28.738 0.071 0.000 1.140 239 Q HN 0.409 nan 8.270 nan 0.000 0.415 240 L N 2.138 123.309 121.223 -0.086 0.000 2.499 240 L HA 0.169 4.509 4.340 0.000 0.000 0.273 240 L C -1.146 175.689 176.870 -0.059 0.000 1.195 240 L CA -1.356 53.373 54.840 -0.184 0.000 0.882 240 L CB -0.291 41.429 42.059 -0.565 0.000 1.133 240 L HN 0.079 nan 8.230 nan 0.000 0.483 241 P HA 0.071 nan 4.420 nan 0.000 0.268 241 P C -0.763 176.636 177.300 0.166 0.000 1.204 241 P CA -0.095 63.049 63.100 0.073 0.000 0.768 241 P CB 1.179 32.908 31.700 0.048 0.000 0.842 242 V N 2.898 122.917 119.914 0.175 0.000 2.513 242 V HA 0.727 4.847 4.120 0.000 0.000 0.299 242 V C 0.914 177.066 176.094 0.097 0.000 1.035 242 V CA -0.034 62.379 62.300 0.187 0.000 0.889 242 V CB 1.601 33.519 31.823 0.158 0.000 0.988 242 V HN 0.909 nan 8.190 nan 0.000 0.440 243 G N 2.139 110.985 108.800 0.075 0.000 3.247 243 G HA2 0.584 4.544 3.960 0.000 0.000 0.199 243 G HA3 0.584 4.544 3.960 0.000 0.000 0.199 243 G C -0.265 174.650 174.900 0.025 0.000 1.172 243 G CA 0.237 45.364 45.100 0.046 0.000 0.844 243 G HN 0.789 nan 8.290 nan 0.000 0.619 244 Q N -1.366 118.446 119.800 0.020 0.000 2.844 244 Q HA 0.529 4.869 4.340 0.000 0.000 0.235 244 Q C 0.364 176.368 176.000 0.007 0.000 1.336 244 Q CA 0.756 56.565 55.803 0.010 0.000 1.026 244 Q CB -1.222 27.521 28.738 0.009 0.000 1.513 244 Q HN 2.265 nan 8.270 nan 0.000 0.577 245 N N -1.257 117.443 118.700 -0.000 0.000 3.400 245 N HA 0.440 5.180 4.740 0.000 0.000 0.134 245 N C 1.235 176.735 175.510 -0.018 0.000 1.073 245 N CA 0.859 53.906 53.050 -0.005 0.000 2.788 245 N CB -1.293 37.198 38.487 0.007 0.000 1.172 245 N HN 2.130 nan 8.380 nan 0.000 0.820 246 G N -0.539 108.240 108.800 -0.034 0.000 2.484 246 G HA2 -0.045 3.915 3.960 0.000 0.000 0.225 246 G HA3 -0.045 3.915 3.960 0.000 0.000 0.225 246 G C -0.226 174.680 174.900 0.010 0.000 1.250 246 G CA -0.233 44.809 45.100 -0.097 0.000 0.926 246 G HN 1.252 nan 8.290 nan 0.000 0.581 247 Y N 0.346 120.656 120.300 0.017 0.000 2.712 247 Y HA 0.299 4.849 4.550 0.000 0.000 0.333 247 Y C 1.519 177.430 175.900 0.017 0.000 1.225 247 Y CA -0.199 57.913 58.100 0.020 0.000 1.499 247 Y CB 0.308 38.782 38.460 0.023 0.000 1.288 247 Y HN 0.333 nan 8.280 nan 0.000 0.575 248 I N 6.138 126.826 120.570 0.196 0.000 2.308 248 I HA 0.127 4.297 4.170 0.000 0.000 0.293 248 I C -0.605 175.558 176.117 0.077 0.000 1.078 248 I CA 0.252 61.613 61.300 0.102 0.000 1.292 248 I CB -0.000 38.042 38.000 0.071 0.000 1.423 248 I HN 0.340 nan 8.210 nan 0.000 0.493 249 L N 8.693 129.957 121.223 0.069 0.000 2.408 249 L HA 0.506 4.846 4.340 0.000 0.000 0.268 249 L C -2.391 174.494 176.870 0.026 0.000 0.986 249 L CA -1.903 52.964 54.840 0.045 0.000 0.820 249 L CB 2.349 44.448 42.059 0.067 0.000 1.303 249 L HN 0.340 nan 8.230 nan 0.000 0.411 250 P HA 0.152 nan 4.420 nan 0.000 0.273 250 P C 0.701 177.999 177.300 -0.004 0.000 1.428 250 P CA -0.212 62.886 63.100 -0.003 0.000 0.995 250 P CB 0.674 32.365 31.700 -0.015 0.000 1.286 251 L N 2.771 123.995 121.223 0.001 0.000 2.079 251 L HA -0.177 4.163 4.340 0.000 0.000 0.210 251 L C 2.419 179.280 176.870 -0.014 0.000 1.081 251 L CA 1.421 56.263 54.840 0.002 0.000 0.752 251 L CB -0.552 41.511 42.059 0.007 0.000 0.896 251 L HN 0.270 nan 8.230 nan 0.000 0.433 252 I N -0.474 120.077 120.570 -0.032 0.000 2.233 252 I HA -0.243 3.927 4.170 0.000 0.000 0.243 252 I C 2.110 178.180 176.117 -0.080 0.000 1.093 252 I CA 1.025 62.291 61.300 -0.057 0.000 1.380 252 I CB -0.430 37.527 38.000 -0.073 0.000 1.067 252 I HN 0.207 nan 8.210 nan 0.000 0.413 253 D N 1.306 121.659 120.400 -0.079 0.000 2.106 253 D HA -0.178 4.462 4.640 0.000 0.000 0.191 253 D C 2.165 178.436 176.300 -0.048 0.000 0.997 253 D CA 1.477 55.423 54.000 -0.091 0.000 0.834 253 D CB -0.392 40.372 40.800 -0.060 0.000 0.956 253 D HN 0.271 nan 8.370 nan 0.000 0.448 254 L N 0.307 121.523 121.223 -0.012 0.000 2.551 254 L HA -0.012 4.328 4.340 0.000 0.000 0.228 254 L C 1.524 178.415 176.870 0.035 0.000 1.153 254 L CA 0.708 55.563 54.840 0.025 0.000 0.851 254 L CB -0.236 41.843 42.059 0.034 0.000 0.959 254 L HN 0.031 nan 8.230 nan 0.000 0.451 255 S N -3.259 112.444 115.700 0.005 0.000 2.650 255 S HA 0.179 4.649 4.470 0.000 0.000 0.240 255 S C 0.504 175.094 174.600 -0.017 0.000 1.007 255 S CA -0.558 57.647 58.200 0.007 0.000 0.984 255 S CB 0.180 63.382 63.200 0.004 0.000 0.910 255 S HN 0.085 nan 8.310 nan 0.000 0.509 256 T N 2.822 117.353 114.554 -0.040 0.000 2.855 256 T HA 0.598 4.948 4.350 0.000 0.000 0.281 256 T C -0.570 174.108 174.700 -0.036 0.000 1.007 256 T CA -0.593 61.462 62.100 -0.074 0.000 1.009 256 T CB 1.326 70.077 68.868 -0.195 0.000 0.983 256 T HN 0.254 nan 8.240 nan 0.000 0.455 257 L N 3.036 124.237 121.223 -0.037 0.000 2.295 257 L HA 0.488 4.828 4.340 0.000 0.000 0.285 257 L C -0.996 175.943 176.870 0.115 0.000 1.035 257 L CA -1.122 53.673 54.840 -0.075 0.000 0.806 257 L CB 0.822 42.727 42.059 -0.256 0.000 1.214 257 L HN 0.625 nan 8.230 nan 0.000 0.426 258 Y N 4.270 124.608 120.300 0.062 0.000 2.402 258 Y HA 0.484 5.034 4.550 0.000 0.000 0.332 258 Y C -0.877 174.968 175.900 -0.092 0.000 0.960 258 Y CA -1.155 57.041 58.100 0.160 0.000 1.228 258 Y CB 0.620 39.307 38.460 0.379 0.000 1.120 258 Y HN 0.529 nan 8.280 nan 0.000 0.491 259 N N 5.061 123.326 118.700 -0.725 0.000 2.312 259 N HA 0.552 5.292 4.740 0.000 0.000 0.296 259 N C -1.895 173.107 175.510 -0.848 0.000 1.193 259 N CA -0.627 51.925 53.050 -0.830 0.000 0.773 259 N CB 2.305 40.302 38.487 -0.816 0.000 1.435 259 N HN 0.486 nan 8.380 nan 0.000 0.484 260 L N 0.728 121.654 121.223 -0.494 0.000 2.346 260 L HA 0.521 4.861 4.340 0.000 0.000 0.276 260 L C 0.025 176.881 176.870 -0.024 0.000 1.006 260 L CA -0.213 54.507 54.840 -0.200 0.000 0.817 260 L CB 1.448 43.353 42.059 -0.257 0.000 1.272 260 L HN 0.478 nan 8.230 nan 0.000 0.421 261 E N 2.074 122.398 120.200 0.207 0.000 2.412 261 E HA 0.476 4.826 4.350 0.000 0.000 0.279 261 E C -1.538 175.154 176.600 0.152 0.000 0.984 261 E CA -0.915 55.602 56.400 0.195 0.000 0.788 261 E CB 2.974 32.856 29.700 0.304 0.000 1.277 261 E HN 0.644 nan 8.360 nan 0.000 0.455 262 N N -0.134 118.592 118.700 0.043 0.000 2.455 262 N HA 0.533 5.273 4.740 0.000 0.000 0.278 262 N C -1.269 174.270 175.510 0.049 0.000 1.291 262 N CA -0.575 52.431 53.050 -0.073 0.000 0.780 262 N CB 2.114 40.434 38.487 -0.278 0.000 1.520 262 N HN 0.490 nan 8.380 nan 0.000 0.486 263 S N -1.253 114.485 115.700 0.064 0.000 2.656 263 S HA 0.861 5.331 4.470 0.000 0.000 0.273 263 S C -1.495 173.175 174.600 0.117 0.000 1.168 263 S CA -0.960 57.306 58.200 0.110 0.000 0.817 263 S CB 1.237 64.527 63.200 0.150 0.000 1.146 263 S HN 1.035 nan 8.310 nan 0.000 0.475 264 A N 0.952 123.846 122.820 0.124 0.000 2.355 264 A HA 0.809 5.129 4.320 0.000 0.000 0.317 264 A C -1.022 176.641 177.584 0.132 0.000 1.094 264 A CA -0.676 51.440 52.037 0.132 0.000 0.764 264 A CB 1.251 20.330 19.000 0.132 0.000 1.230 264 A HN 0.614 nan 8.150 nan 0.000 0.448 265 Q N 0.388 120.285 119.800 0.161 0.000 2.353 265 Q HA 0.735 5.075 4.340 0.000 0.000 0.268 265 Q C -0.554 175.594 176.000 0.248 0.000 1.045 265 Q CA -0.437 55.506 55.803 0.233 0.000 0.811 265 Q CB 2.216 31.143 28.738 0.315 0.000 1.305 265 Q HN 0.977 nan 8.270 nan 0.000 0.447 266 A N -0.279 122.697 122.820 0.259 0.000 2.435 266 A HA 0.911 5.231 4.320 0.000 0.000 0.296 266 A C 0.306 178.034 177.584 0.241 0.000 1.147 266 A CA -0.168 51.941 52.037 0.120 0.000 0.775 266 A CB 1.541 20.581 19.000 0.065 0.000 1.340 266 A HN 0.975 nan 8.150 nan 0.000 0.427 267 G N -0.856 107.978 108.800 0.056 0.000 2.157 267 G HA2 0.023 3.983 3.960 0.000 0.000 0.118 267 G HA3 0.023 3.983 3.960 0.000 0.000 0.118 267 G C -0.460 174.484 174.900 0.074 0.000 1.032 267 G CA -0.126 45.078 45.100 0.174 0.000 0.697 267 G HN 0.741 nan 8.290 nan 0.000 0.495 268 L N 1.975 123.001 121.223 -0.328 0.000 2.349 268 L HA 0.734 5.074 4.340 0.000 0.000 0.275 268 L C 0.901 177.689 176.870 -0.136 0.000 1.115 268 L CA 0.466 55.072 54.840 -0.390 0.000 0.820 268 L CB 1.616 43.288 42.059 -0.644 0.000 1.135 268 L HN 0.404 nan 8.230 nan 0.000 0.445 269 T N 0.383 114.890 114.554 -0.078 0.000 2.933 269 T HA 0.537 4.887 4.350 0.000 0.000 0.305 269 T C -2.830 171.839 174.700 -0.052 0.000 1.092 269 T CA -2.337 59.737 62.100 -0.043 0.000 1.008 269 T CB 1.804 70.665 68.868 -0.010 0.000 1.102 269 T HN 0.140 nan 8.240 nan 0.000 0.469 270 P HA 0.126 nan 4.420 nan 0.000 0.261 270 P C 0.217 177.487 177.300 -0.050 0.000 1.173 270 P CA 0.736 63.809 63.100 -0.046 0.000 0.760 270 P CB -0.170 31.512 31.700 -0.029 0.000 0.783 271 N N -1.130 117.525 118.700 -0.076 0.000 2.778 271 N HA -0.154 4.586 4.740 0.000 0.000 0.249 271 N C -0.686 174.786 175.510 -0.063 0.000 1.069 271 N CA 0.296 53.301 53.050 -0.074 0.000 0.831 271 N CB -1.407 37.060 38.487 -0.035 0.000 1.142 271 N HN 0.130 nan 8.380 nan 0.000 0.573 272 V N 0.635 120.509 119.914 -0.066 0.000 2.513 272 V HA 0.259 4.379 4.120 0.000 0.000 0.299 272 V C 0.016 176.082 176.094 -0.047 0.000 1.035 272 V CA -0.713 61.567 62.300 -0.034 0.000 0.889 272 V CB 1.795 33.616 31.823 -0.003 0.000 0.988 272 V HN 0.016 nan 8.190 nan 0.000 0.440 273 D N 3.245 123.630 120.400 -0.024 0.000 2.382 273 D HA 0.142 4.782 4.640 0.000 0.000 0.259 273 D C -0.549 175.767 176.300 0.026 0.000 1.224 273 D CA 0.409 54.395 54.000 -0.023 0.000 0.894 273 D CB 0.419 41.229 40.800 0.017 0.000 1.127 273 D HN 0.350 nan 8.370 nan 0.000 0.487 274 F N 3.665 123.525 119.950 -0.151 0.000 2.391 274 F HA 0.305 4.832 4.527 0.000 0.000 0.359 274 F C -0.623 175.120 175.800 -0.096 0.000 1.122 274 F CA -0.744 57.180 58.000 -0.126 0.000 1.120 274 F CB 0.726 39.621 39.000 -0.174 0.000 1.142 274 F HN -0.004 nan 8.300 nan 0.000 0.483 275 V N 7.064 126.721 119.914 -0.429 0.000 2.384 275 V HA 0.364 4.484 4.120 0.000 0.000 0.287 275 V C -0.581 175.270 176.094 -0.404 0.000 1.020 275 V CA -0.875 61.244 62.300 -0.301 0.000 0.850 275 V CB 1.455 33.172 31.823 -0.178 0.000 0.987 275 V HN 0.483 nan 8.190 nan 0.000 0.436 276 V N 5.303 125.078 119.914 -0.232 0.000 2.311 276 V HA 0.309 4.429 4.120 0.000 0.000 0.275 276 V C 0.193 176.169 176.094 -0.197 0.000 1.022 276 V CA -0.700 61.475 62.300 -0.208 0.000 0.830 276 V CB 1.106 32.877 31.823 -0.085 0.000 1.012 276 V HN 0.805 nan 8.190 nan 0.000 0.452 277 Q N 2.869 122.562 119.800 -0.178 0.000 2.364 277 Q HA 0.211 4.551 4.340 0.000 0.000 0.267 277 Q C -0.682 175.179 176.000 -0.232 0.000 0.999 277 Q CA 0.116 55.837 55.803 -0.136 0.000 0.886 277 Q CB 0.872 29.557 28.738 -0.088 0.000 1.243 277 Q HN 0.623 nan 8.270 nan 0.000 0.415 278 Y N -0.032 120.163 120.300 -0.174 0.000 2.402 278 Y HA 0.130 4.680 4.550 0.000 0.000 0.333 278 Y C 0.938 176.707 175.900 -0.217 0.000 1.076 278 Y CA -0.233 57.636 58.100 -0.385 0.000 1.299 278 Y CB 0.778 38.933 38.460 -0.509 0.000 1.197 278 Y HN 0.673 nan 8.280 nan 0.000 0.517 279 A N 3.824 126.597 122.820 -0.080 0.000 2.863 279 A HA 0.226 4.546 4.320 0.000 0.000 0.246 279 A C 1.132 178.621 177.584 -0.159 0.000 1.772 279 A CA 0.547 52.520 52.037 -0.107 0.000 1.456 279 A CB -2.170 16.718 19.000 -0.186 0.000 0.930 279 A HN 1.123 nan 8.150 nan 0.000 0.630 280 N N -1.016 117.669 118.700 -0.024 0.000 3.699 280 N HA -0.059 4.681 4.740 0.000 0.000 0.355 280 N C 0.851 176.271 175.510 -0.150 0.000 1.094 280 N CA 1.118 54.136 53.050 -0.054 0.000 2.627 280 N CB -0.568 37.860 38.487 -0.098 0.000 0.583 280 N HN 1.382 nan 8.380 nan 0.000 0.831 281 L N -2.831 118.357 121.223 -0.059 0.000 3.898 281 L HA -0.210 4.130 4.340 0.000 0.000 0.382 281 L C 0.875 177.944 176.870 0.332 0.000 0.711 281 L CA 2.134 57.023 54.840 0.083 0.000 2.828 281 L CB -2.116 39.930 42.059 -0.023 0.000 0.852 281 L HN 0.915 nan 8.230 nan 0.000 0.694 282 Y N 0.099 120.404 120.300 0.009 0.000 2.326 282 Y HA 0.358 4.908 4.550 0.000 0.000 0.333 282 Y C 1.020 176.896 175.900 -0.039 0.000 1.240 282 Y CA -0.803 57.150 58.100 -0.245 0.000 1.365 282 Y CB 0.420 38.235 38.460 -1.074 0.000 1.289 282 Y HN -0.029 nan 8.280 nan 0.000 0.548 283 R N 2.496 123.067 120.500 0.118 0.000 2.278 283 R HA 0.212 4.552 4.340 0.000 0.000 0.322 283 R C -1.802 174.554 176.300 0.094 0.000 1.058 283 R CA -0.495 55.678 56.100 0.121 0.000 0.991 283 R CB 0.115 30.424 30.300 0.015 0.000 1.140 283 R HN 0.482 nan 8.270 nan 0.000 0.518 284 Y N 3.267 123.687 120.300 0.198 0.000 2.531 284 Y HA 0.024 4.574 4.550 0.000 0.000 0.347 284 Y C 1.324 177.300 175.900 0.127 0.000 1.024 284 Y CA -0.229 58.003 58.100 0.221 0.000 1.306 284 Y CB 0.470 39.075 38.460 0.241 0.000 1.149 284 Y HN 0.483 nan 8.280 nan 0.000 0.527 285 L N 1.905 123.252 121.223 0.207 0.000 2.162 285 L HA 0.012 4.352 4.340 0.000 0.000 0.205 285 L C 0.795 177.784 176.870 0.199 0.000 1.086 285 L CA 0.680 55.581 54.840 0.102 0.000 0.778 285 L CB -0.132 41.896 42.059 -0.051 0.000 0.928 285 L HN 0.625 nan 8.230 nan 0.000 0.446 286 S N -2.049 113.833 115.700 0.304 0.000 2.570 286 S HA 0.595 5.065 4.470 0.000 0.000 0.270 286 S C -0.627 174.187 174.600 0.357 0.000 1.149 286 S CA -0.701 57.654 58.200 0.259 0.000 0.837 286 S CB 2.340 65.736 63.200 0.328 0.000 1.124 286 S HN -0.074 nan 8.310 nan 0.000 0.465 287 T N 1.998 116.678 114.554 0.210 0.000 2.921 287 T HA 0.595 4.945 4.350 0.000 0.000 0.297 287 T C -0.924 173.769 174.700 -0.011 0.000 1.013 287 T CA -0.419 61.756 62.100 0.125 0.000 0.990 287 T CB 0.865 69.835 68.868 0.171 0.000 1.023 287 T HN 0.660 nan 8.240 nan 0.000 0.447 288 I N 2.335 122.840 120.570 -0.108 0.000 2.465 288 I HA 0.701 4.871 4.170 0.000 0.000 0.291 288 I C -0.273 175.714 176.117 -0.217 0.000 1.014 288 I CA -1.008 60.265 61.300 -0.045 0.000 1.093 288 I CB 1.718 39.789 38.000 0.118 0.000 1.267 288 I HN 0.717 nan 8.210 nan 0.000 0.431 289 A N 6.495 129.229 122.820 -0.144 0.000 2.335 289 A HA 0.736 5.056 4.320 0.000 0.000 0.304 289 A C -1.003 176.657 177.584 0.127 0.000 1.118 289 A CA -0.470 51.497 52.037 -0.116 0.000 0.757 289 A CB 1.288 20.139 19.000 -0.248 0.000 1.188 289 A HN 0.406 nan 8.150 nan 0.000 0.460 290 V N 3.445 123.448 119.914 0.149 0.000 2.347 290 V HA 0.292 4.412 4.120 0.000 0.000 0.280 290 V C -0.621 175.648 176.094 0.292 0.000 1.021 290 V CA -0.398 62.031 62.300 0.215 0.000 0.847 290 V CB 1.128 33.035 31.823 0.138 0.000 0.990 290 V HN 0.779 nan 8.190 nan 0.000 0.444 291 F N 5.330 125.362 119.950 0.136 0.000 2.515 291 F HA 0.355 4.882 4.527 0.000 0.000 0.353 291 F C 0.467 176.135 175.800 -0.220 0.000 1.213 291 F CA -1.756 56.243 58.000 -0.001 0.000 1.194 291 F CB 0.133 39.166 39.000 0.054 0.000 1.488 291 F HN 0.605 nan 8.300 nan 0.000 0.619 292 D N 4.165 124.535 120.400 -0.050 0.000 2.435 292 D HA -0.024 4.616 4.640 0.000 0.000 0.230 292 D C -0.098 175.880 176.300 -0.538 0.000 1.215 292 D CA 0.055 53.695 54.000 -0.599 0.000 0.947 292 D CB -0.307 40.375 40.800 -0.196 0.000 1.048 292 D HN 0.253 nan 8.370 nan 0.000 0.512 293 N N 2.831 120.977 118.700 -0.924 0.000 3.050 293 N HA 0.204 4.944 4.740 0.000 0.000 0.289 293 N C 0.791 176.014 175.510 -0.478 0.000 1.209 293 N CA 0.458 53.024 53.050 -0.806 0.000 1.154 293 N CB -0.445 37.352 38.487 -1.149 0.000 1.444 293 N HN 0.613 nan 8.380 nan 0.000 0.529 294 G N 0.922 109.534 108.800 -0.313 0.000 2.273 294 G HA2 -0.215 3.745 3.960 0.000 0.000 0.280 294 G HA3 -0.215 3.745 3.960 0.000 0.000 0.280 294 G C 0.957 175.734 174.900 -0.204 0.000 1.047 294 G CA 0.526 45.504 45.100 -0.202 0.000 0.869 294 G HN 1.120 nan 8.290 nan 0.000 0.502 295 G N -2.402 106.231 108.800 -0.278 0.000 2.195 295 G HA2 -0.044 3.916 3.960 0.000 0.000 0.246 295 G HA3 -0.044 3.916 3.960 0.000 0.000 0.246 295 G C 0.432 175.217 174.900 -0.192 0.000 0.984 295 G CA 0.655 45.664 45.100 -0.151 0.000 0.633 295 G HN 1.727 nan 8.290 nan 0.000 0.525 296 S N 0.145 115.601 115.700 -0.407 0.000 2.489 296 S HA 0.764 5.234 4.470 0.000 0.000 0.291 296 S C -0.815 173.403 174.600 -0.637 0.000 1.151 296 S CA -0.323 57.682 58.200 -0.326 0.000 1.082 296 S CB 0.869 63.906 63.200 -0.270 0.000 1.019 296 S HN 0.304 nan 8.310 nan 0.000 0.492 297 F N 2.977 122.818 119.950 -0.181 0.000 2.445 297 F HA 0.437 4.964 4.527 0.000 0.000 0.348 297 F C 0.458 176.192 175.800 -0.111 0.000 1.125 297 F CA -0.859 57.043 58.000 -0.163 0.000 0.983 297 F CB 1.136 40.043 39.000 -0.156 0.000 1.198 297 F HN 0.385 nan 8.300 nan 0.000 0.436 298 N N 1.462 120.154 118.700 -0.014 0.000 2.417 298 N HA 0.491 5.231 4.740 0.000 0.000 0.300 298 N C -0.426 175.145 175.510 0.103 0.000 1.102 298 N CA -0.677 52.386 53.050 0.021 0.000 0.886 298 N CB 2.218 40.678 38.487 -0.044 0.000 1.203 298 N HN 0.568 nan 8.380 nan 0.000 0.496 299 A N 0.666 123.545 122.820 0.099 0.000 3.063 299 A HA 0.456 4.776 4.320 0.000 0.000 0.263 299 A C 1.360 179.051 177.584 0.179 0.000 1.736 299 A CA 0.328 52.444 52.037 0.132 0.000 1.408 299 A CB -1.425 17.633 19.000 0.097 0.000 1.108 299 A HN 0.911 nan 8.150 nan 0.000 0.621 300 G N 1.098 110.066 108.800 0.280 0.000 2.302 300 G HA2 -0.423 3.537 3.960 0.000 0.000 0.263 300 G HA3 -0.423 3.537 3.960 0.000 0.000 0.263 300 G C 1.357 176.337 174.900 0.133 0.000 0.995 300 G CA 1.571 46.825 45.100 0.256 0.000 0.622 300 G HN 1.578 nan 8.290 nan 0.000 0.538 301 T N -0.695 113.919 114.554 0.100 0.000 3.025 301 T HA 0.042 4.392 4.350 0.000 0.000 0.270 301 T C 1.485 176.209 174.700 0.040 0.000 1.126 301 T CA 1.872 64.006 62.100 0.057 0.000 1.105 301 T CB -0.232 68.659 68.868 0.039 0.000 0.884 301 T HN 0.621 nan 8.240 nan 0.000 0.522 302 D N 0.308 120.742 120.400 0.056 0.000 2.368 302 D HA 0.251 4.891 4.640 0.000 0.000 0.218 302 D C 0.172 176.545 176.300 0.123 0.000 1.112 302 D CA -0.498 53.541 54.000 0.065 0.000 0.834 302 D CB -0.283 40.515 40.800 -0.003 0.000 0.953 302 D HN 0.482 nan 8.370 nan 0.000 0.505 303 I N 0.470 121.070 120.570 0.050 0.000 2.545 303 I HA 0.223 4.393 4.170 0.000 0.000 0.292 303 I C 0.601 176.660 176.117 -0.097 0.000 1.040 303 I CA -0.863 60.397 61.300 -0.067 0.000 1.068 303 I CB 2.147 40.049 38.000 -0.162 0.000 1.251 303 I HN -0.270 nan 8.210 nan 0.000 0.424 304 N N 3.819 122.410 118.700 -0.182 0.000 2.220 304 N HA 0.012 4.752 4.740 0.000 0.000 0.182 304 N C -0.578 174.921 175.510 -0.018 0.000 1.023 304 N CA 1.344 54.326 53.050 -0.114 0.000 0.856 304 N CB 0.284 38.655 38.487 -0.193 0.000 0.997 304 N HN 0.626 nan 8.380 nan 0.000 0.429 305 Y N -1.858 118.364 120.300 -0.129 0.000 2.713 305 Y HA 0.641 5.191 4.550 0.000 0.000 0.335 305 Y C -1.775 173.954 175.900 -0.285 0.000 1.222 305 Y CA -1.463 56.545 58.100 -0.153 0.000 1.061 305 Y CB 0.482 38.891 38.460 -0.085 0.000 1.314 305 Y HN -0.281 nan 8.280 nan 0.000 0.453 306 L N 1.607 122.781 121.223 -0.081 0.000 2.333 306 L HA 0.927 5.267 4.340 0.000 0.000 0.263 306 L C -0.141 176.612 176.870 -0.195 0.000 1.014 306 L CA -0.547 54.006 54.840 -0.479 0.000 0.820 306 L CB 2.217 43.498 42.059 -1.298 0.000 1.352 306 L HN 0.897 nan 8.230 nan 0.000 0.421 307 S N -0.157 115.327 115.700 -0.360 0.000 2.636 307 S HA 0.546 5.016 4.470 0.000 0.000 0.266 307 S C -2.094 172.389 174.600 -0.194 0.000 1.147 307 S CA -0.635 57.532 58.200 -0.054 0.000 0.815 307 S CB 1.531 64.723 63.200 -0.013 0.000 1.119 307 S HN 0.576 nan 8.310 nan 0.000 0.470 308 Q N 1.245 121.043 119.800 -0.004 0.000 2.330 308 Q HA 0.543 4.883 4.340 0.000 0.000 0.269 308 Q C -0.947 175.051 176.000 -0.003 0.000 1.022 308 Q CA -0.584 55.242 55.803 0.038 0.000 0.796 308 Q CB 2.252 31.062 28.738 0.120 0.000 1.271 308 Q HN 0.552 nan 8.270 nan 0.000 0.450 309 R N 1.105 121.608 120.500 0.004 0.000 2.686 309 R HA 0.555 4.895 4.340 0.000 0.000 0.283 309 R C -0.848 175.437 176.300 -0.024 0.000 0.978 309 R CA -0.227 55.858 56.100 -0.025 0.000 0.897 309 R CB 1.702 31.988 30.300 -0.024 0.000 1.192 309 R HN 0.743 nan 8.270 nan 0.000 0.457 310 T N 0.051 114.570 114.554 -0.058 0.000 2.948 310 T HA 0.581 4.931 4.350 0.000 0.000 0.285 310 T C 0.221 174.906 174.700 -0.024 0.000 1.019 310 T CA -0.751 61.316 62.100 -0.055 0.000 1.013 310 T CB 1.569 70.364 68.868 -0.121 0.000 1.117 310 T HN 0.646 nan 8.240 nan 0.000 0.533 311 A N 0.913 123.731 122.820 -0.003 0.000 2.535 311 A HA 0.510 4.830 4.320 0.000 0.000 0.290 311 A C 1.315 178.895 177.584 -0.007 0.000 1.270 311 A CA 0.419 52.455 52.037 -0.001 0.000 0.937 311 A CB -2.208 16.798 19.000 0.010 0.000 1.096 311 A HN 1.976 nan 8.150 nan 0.000 0.534 312 N N 0.008 118.699 118.700 -0.015 0.000 2.542 312 N HA 0.378 5.118 4.740 0.000 0.000 0.218 312 N C 1.125 176.621 175.510 -0.023 0.000 1.607 312 N CA 0.806 53.846 53.050 -0.017 0.000 3.190 312 N CB -1.914 36.562 38.487 -0.018 0.000 1.504 312 N HN 2.272 nan 8.380 nan 0.000 1.106 313 F N -0.289 119.647 119.950 -0.024 0.000 3.048 313 F HA -0.096 4.431 4.527 0.000 0.000 0.287 313 F C 1.018 176.796 175.800 -0.037 0.000 0.796 313 F CA 1.776 59.760 58.000 -0.027 0.000 1.111 313 F CB -2.196 36.790 39.000 -0.023 0.000 1.320 313 F HN 1.533 nan 8.300 nan 0.000 0.430 314 S N 1.414 117.089 115.700 -0.041 0.000 2.439 314 S HA 0.458 4.928 4.470 0.000 0.000 0.282 314 S C -0.306 174.257 174.600 -0.061 0.000 1.170 314 S CA -0.003 58.166 58.200 -0.050 0.000 1.054 314 S CB 0.308 63.479 63.200 -0.049 0.000 0.956 314 S HN 0.486 nan 8.310 nan 0.000 0.490 315 D N 3.407 123.768 120.400 -0.064 0.000 2.264 315 D HA 0.148 4.788 4.640 0.000 0.000 0.250 315 D C 1.126 177.389 176.300 -0.063 0.000 1.113 315 D CA -0.008 53.953 54.000 -0.065 0.000 0.871 315 D CB 1.755 42.505 40.800 -0.083 0.000 1.167 315 D HN 0.714 nan 8.370 nan 0.000 0.447 316 T N -0.450 114.068 114.554 -0.060 0.000 3.065 316 T HA 0.004 4.354 4.350 0.000 0.000 0.252 316 T C 0.977 175.650 174.700 -0.044 0.000 1.099 316 T CA -0.121 61.942 62.100 -0.062 0.000 1.063 316 T CB 0.171 68.989 68.868 -0.084 0.000 0.948 316 T HN 0.591 nan 8.240 nan 0.000 0.506 317 R N 0.277 120.766 120.500 -0.019 0.000 2.714 317 R HA 0.310 4.650 4.340 0.000 0.000 0.214 317 R C -0.868 175.481 176.300 0.082 0.000 1.474 317 R CA -0.648 55.455 56.100 0.004 0.000 1.435 317 R CB -0.315 29.961 30.300 -0.041 0.000 1.517 317 R HN 0.085 nan 8.270 nan 0.000 0.748 318 K N 2.985 123.391 120.400 0.010 0.000 2.292 318 K HA 0.279 4.599 4.320 0.000 0.000 0.290 318 K C -0.945 175.664 176.600 0.015 0.000 1.083 318 K CA -0.167 56.102 56.287 -0.030 0.000 0.918 318 K CB 0.432 32.807 32.500 -0.209 0.000 1.089 318 K HN 0.447 nan 8.250 nan 0.000 0.473 319 L N 3.382 124.707 121.223 0.170 0.000 2.370 319 L HA 0.354 4.694 4.340 0.000 0.000 0.266 319 L C -0.291 176.713 176.870 0.223 0.000 1.002 319 L CA -1.384 53.578 54.840 0.204 0.000 0.818 319 L CB 1.926 44.168 42.059 0.305 0.000 1.325 319 L HN 0.715 nan 8.230 nan 0.000 0.418 320 D N 0.702 121.205 120.400 0.171 0.000 2.368 320 D HA 0.128 4.768 4.640 0.000 0.000 0.240 320 D C -2.097 174.311 176.300 0.181 0.000 1.169 320 D CA -1.147 52.946 54.000 0.155 0.000 0.906 320 D CB 0.628 41.498 40.800 0.118 0.000 1.187 320 D HN 0.208 nan 8.370 nan 0.000 0.435 321 P HA -0.197 nan 4.420 nan 0.000 0.216 321 P C 1.006 178.469 177.300 0.271 0.000 1.153 321 P CA 1.500 64.695 63.100 0.159 0.000 0.858 321 P CB 0.112 31.869 31.700 0.095 0.000 0.789 322 K N -1.211 119.311 120.400 0.204 0.000 2.097 322 K HA -0.048 4.272 4.320 0.000 0.000 0.205 322 K C 1.914 178.634 176.600 0.199 0.000 1.050 322 K CA 1.540 57.943 56.287 0.193 0.000 0.938 322 K CB -0.625 31.955 32.500 0.134 0.000 0.718 322 K HN 0.164 nan 8.250 nan 0.000 0.442 323 T N 0.474 115.143 114.554 0.192 0.000 2.904 323 T HA -0.143 4.207 4.350 0.000 0.000 0.267 323 T C 1.183 176.006 174.700 0.205 0.000 1.059 323 T CA 0.599 62.795 62.100 0.161 0.000 1.137 323 T CB -0.133 68.811 68.868 0.126 0.000 0.879 323 T HN 0.427 nan 8.240 nan 0.000 0.467 324 W N 2.279 123.644 121.300 0.109 0.000 2.355 324 W HA -0.090 4.570 4.660 0.000 0.000 0.309 324 W C 2.468 179.104 176.519 0.196 0.000 1.206 324 W CA 1.298 58.729 57.345 0.143 0.000 1.284 324 W CB -0.641 28.908 29.460 0.148 0.000 1.145 324 W HN 0.293 nan 8.180 nan 0.000 0.502 325 A N 0.943 124.057 122.820 0.491 0.000 1.933 325 A HA -0.088 4.232 4.320 0.000 0.000 0.218 325 A C 2.199 179.905 177.584 0.203 0.000 1.175 325 A CA 2.688 54.951 52.037 0.376 0.000 0.628 325 A CB -1.255 17.939 19.000 0.323 0.000 0.814 325 A HN 0.306 nan 8.150 nan 0.000 0.444 326 A N -0.827 122.083 122.820 0.150 0.000 1.908 326 A HA -0.212 4.108 4.320 0.000 0.000 0.218 326 A C 2.093 179.707 177.584 0.050 0.000 1.181 326 A CA 1.743 53.831 52.037 0.085 0.000 0.627 326 A CB -0.485 18.556 19.000 0.069 0.000 0.818 326 A HN 0.514 nan 8.150 nan 0.000 0.445 327 Q N -0.534 119.271 119.800 0.009 0.000 2.124 327 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 327 Q C 2.114 178.130 176.000 0.026 0.000 0.977 327 Q CA 1.984 57.763 55.803 -0.041 0.000 0.850 327 Q CB -1.220 27.405 28.738 -0.188 0.000 0.901 327 Q HN 0.647 nan 8.270 nan 0.000 0.429 328 T N 1.043 115.652 114.554 0.092 0.000 2.821 328 T HA -0.052 4.298 4.350 0.000 0.000 0.267 328 T C 1.809 176.572 174.700 0.105 0.000 1.046 328 T CA 0.714 62.941 62.100 0.212 0.000 1.139 328 T CB -0.035 69.058 68.868 0.375 0.000 0.871 328 T HN 0.258 nan 8.240 nan 0.000 0.454 329 R N 0.702 121.244 120.500 0.070 0.000 2.152 329 R HA 0.037 4.377 4.340 0.000 0.000 0.232 329 R C 2.442 178.747 176.300 0.009 0.000 1.117 329 R CA 0.748 56.859 56.100 0.019 0.000 0.981 329 R CB -0.048 30.268 30.300 0.027 0.000 0.870 329 R HN 0.210 nan 8.270 nan 0.000 0.451 330 R N 0.133 120.649 120.500 0.026 0.000 2.189 330 R HA 0.022 4.362 4.340 0.000 0.000 0.218 330 R C 1.888 178.204 176.300 0.026 0.000 1.074 330 R CA 0.712 56.824 56.100 0.019 0.000 0.991 330 R CB 0.027 30.339 30.300 0.020 0.000 0.883 330 R HN 0.164 nan 8.270 nan 0.000 0.457 331 R N 0.507 121.036 120.500 0.050 0.000 2.105 331 R HA 0.139 4.479 4.340 0.000 0.000 0.214 331 R C 2.051 178.344 176.300 -0.012 0.000 1.091 331 R CA 0.838 56.978 56.100 0.066 0.000 1.007 331 R CB -0.037 30.381 30.300 0.197 0.000 0.912 331 R HN 0.311 nan 8.270 nan 0.000 0.450 332 I N -3.762 116.760 120.570 -0.081 0.000 4.050 332 I HA 0.472 4.642 4.170 0.000 0.000 0.327 332 I C 0.487 176.514 176.117 -0.150 0.000 1.473 332 I CA 0.105 61.301 61.300 -0.172 0.000 1.124 332 I CB 0.836 38.601 38.000 -0.392 0.000 1.129 332 I HN -0.025 nan 8.210 nan 0.000 0.428 333 A N 0.244 123.009 122.820 -0.092 0.000 2.861 333 A HA -0.222 4.098 4.320 0.000 0.000 0.261 333 A C 0.652 178.189 177.584 -0.079 0.000 1.351 333 A CA 1.707 53.702 52.037 -0.070 0.000 0.904 333 A CB -2.288 16.673 19.000 -0.064 0.000 1.076 333 A HN 0.803 nan 8.150 nan 0.000 0.729 334 T N -1.890 112.598 114.554 -0.110 0.000 2.654 334 T HA 0.498 4.848 4.350 0.000 0.000 0.303 334 T C -2.134 172.486 174.700 -0.132 0.000 1.656 334 T CA 0.136 62.175 62.100 -0.102 0.000 0.971 334 T CB 0.940 69.739 68.868 -0.114 0.000 1.811 334 T HN 0.285 nan 8.240 nan 0.000 0.483 335 D N 0.557 120.899 120.400 -0.096 0.000 2.217 335 D HA 0.515 5.155 4.640 0.000 0.000 0.248 335 D C -0.292 175.921 176.300 -0.145 0.000 1.008 335 D CA -0.132 53.831 54.000 -0.061 0.000 0.914 335 D CB 0.827 41.645 40.800 0.030 0.000 1.182 335 D HN 0.338 nan 8.370 nan 0.000 0.451 336 F N 0.579 120.471 119.950 -0.096 0.000 2.399 336 F HA 0.217 4.744 4.527 0.000 0.000 0.313 336 F C -1.337 174.368 175.800 -0.158 0.000 1.202 336 F CA -1.255 56.612 58.000 -0.222 0.000 1.192 336 F CB 0.056 38.818 39.000 -0.397 0.000 1.256 336 F HN 0.061 nan 8.300 nan 0.000 0.558 337 P HA -0.010 nan 4.420 nan 0.000 0.270 337 P C -1.156 176.181 177.300 0.061 0.000 1.227 337 P CA -0.256 62.915 63.100 0.118 0.000 0.788 337 P CB 0.334 32.203 31.700 0.282 0.000 0.926 338 K N 1.172 121.614 120.400 0.070 0.000 2.530 338 K HA 0.107 4.427 4.320 0.000 0.000 0.280 338 K C 1.299 177.960 176.600 0.101 0.000 1.004 338 K CA 1.286 57.615 56.287 0.069 0.000 1.071 338 K CB -0.763 31.796 32.500 0.097 0.000 0.876 338 K HN 0.861 nan 8.250 nan 0.000 0.487 339 G N 1.185 109.991 108.800 0.010 0.000 2.179 339 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 339 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 339 G C 0.032 174.847 174.900 -0.142 0.000 0.977 339 G CA 0.075 45.224 45.100 0.083 0.000 0.641 339 G HN 0.431 nan 8.290 nan 0.000 0.533 340 V N 1.047 120.731 119.914 -0.384 0.000 2.370 340 V HA 0.645 4.765 4.120 0.000 0.000 0.279 340 V C -0.268 175.442 176.094 -0.640 0.000 1.029 340 V CA -0.768 61.304 62.300 -0.380 0.000 0.870 340 V CB 0.810 32.409 31.823 -0.375 0.000 0.984 340 V HN 0.254 nan 8.190 nan 0.000 0.451 341 Y N 4.185 124.523 120.300 0.064 0.000 2.393 341 Y HA 0.617 5.167 4.550 0.000 0.000 0.341 341 Y C -0.501 175.572 175.900 0.289 0.000 0.988 341 Y CA -0.777 57.460 58.100 0.228 0.000 1.078 341 Y CB 1.830 40.347 38.460 0.094 0.000 1.203 341 Y HN 0.633 nan 8.280 nan 0.000 0.453 342 Y N 2.248 122.845 120.300 0.496 0.000 2.468 342 Y HA 0.675 5.225 4.550 0.000 0.000 0.342 342 Y C -1.197 175.021 175.900 0.529 0.000 1.021 342 Y CA -1.832 56.462 58.100 0.323 0.000 1.079 342 Y CB 1.732 40.295 38.460 0.171 0.000 1.226 342 Y HN 0.800 nan 8.280 nan 0.000 0.460 343 C N 6.598 125.671 119.300 -0.378 0.000 2.505 343 C HA 0.362 4.822 4.460 0.000 0.000 0.342 343 C C -1.314 173.304 174.990 -0.620 0.000 1.121 343 C CA -0.716 58.135 59.018 -0.278 0.000 1.306 343 C CB -0.056 27.905 27.740 0.369 0.000 1.897 343 C HN 0.888 nan 8.230 nan 0.000 0.446 344 D N 3.902 124.000 120.400 -0.503 0.000 2.280 344 D HA 0.300 4.940 4.640 0.000 0.000 0.243 344 D C 0.105 176.375 176.300 -0.050 0.000 1.129 344 D CA 0.321 54.194 54.000 -0.212 0.000 0.848 344 D CB 0.763 41.568 40.800 0.007 0.000 1.107 344 D HN 0.712 nan 8.370 nan 0.000 0.471 345 N N 3.414 122.129 118.700 0.024 0.000 2.377 345 N HA 0.093 4.833 4.740 0.000 0.000 0.259 345 N C 1.103 176.651 175.510 0.063 0.000 1.332 345 N CA -0.163 52.917 53.050 0.050 0.000 0.877 345 N CB 0.701 39.232 38.487 0.074 0.000 1.299 345 N HN 0.357 nan 8.380 nan 0.000 0.501 346 R N 0.537 121.080 120.500 0.072 0.000 2.083 346 R HA -0.067 4.273 4.340 0.000 0.000 0.237 346 R C 0.727 177.045 176.300 0.031 0.000 1.137 346 R CA 1.289 57.424 56.100 0.059 0.000 0.951 346 R CB 0.060 30.437 30.300 0.127 0.000 0.851 346 R HN 0.069 nan 8.270 nan 0.000 0.434 347 D N 0.231 120.658 120.400 0.045 0.000 2.224 347 D HA -0.029 4.611 4.640 0.000 0.000 0.205 347 D C 0.135 176.459 176.300 0.040 0.000 0.965 347 D CA 1.251 55.273 54.000 0.038 0.000 0.852 347 D CB 0.243 41.066 40.800 0.039 0.000 0.947 347 D HN 0.103 nan 8.370 nan 0.000 0.494 348 K N 0.641 121.073 120.400 0.054 0.000 2.827 348 K HA 0.279 4.599 4.320 0.000 0.000 0.186 348 K C -2.746 173.919 176.600 0.109 0.000 1.093 348 K CA -1.449 54.888 56.287 0.083 0.000 0.993 348 K CB 2.390 34.945 32.500 0.091 0.000 1.199 348 K HN -0.108 nan 8.250 nan 0.000 0.598 349 P HA -0.058 nan 4.420 nan 0.000 0.265 349 P C -0.075 177.354 177.300 0.215 0.000 1.187 349 P CA -0.120 63.053 63.100 0.123 0.000 0.766 349 P CB 0.451 32.194 31.700 0.071 0.000 0.820 350 I N 3.727 124.418 120.570 0.202 0.000 2.598 350 I HA -0.020 4.150 4.170 0.000 0.000 0.284 350 I C -0.003 176.342 176.117 0.379 0.000 1.140 350 I CA 0.365 61.782 61.300 0.194 0.000 1.420 350 I CB -1.074 36.732 38.000 -0.324 0.000 1.387 350 I HN 0.417 nan 8.210 nan 0.000 0.553 351 Y N 6.533 126.942 120.300 0.181 0.000 2.359 351 Y HA 0.217 4.767 4.550 0.000 0.000 0.336 351 Y C 0.320 176.152 175.900 -0.112 0.000 1.098 351 Y CA -1.332 56.783 58.100 0.025 0.000 1.272 351 Y CB 0.873 39.291 38.460 -0.071 0.000 1.112 351 Y HN 0.709 nan 8.280 nan 0.000 0.481 352 T N 2.342 116.806 114.554 -0.151 0.000 2.903 352 T HA 0.376 4.726 4.350 0.000 0.000 0.314 352 T C 0.850 175.219 174.700 -0.551 0.000 1.078 352 T CA 0.602 62.581 62.100 -0.202 0.000 1.114 352 T CB 0.827 69.652 68.868 -0.073 0.000 0.987 352 T HN 0.945 nan 8.240 nan 0.000 0.548 353 L N -1.106 119.881 121.223 -0.393 0.000 3.294 353 L HA -0.181 4.159 4.340 0.000 0.000 0.437 353 L C 1.615 178.251 176.870 -0.390 0.000 0.749 353 L CA 1.225 55.831 54.840 -0.391 0.000 2.510 353 L CB -1.497 40.255 42.059 -0.513 0.000 1.159 353 L HN 0.834 nan 8.230 nan 0.000 0.602 354 Q N 0.368 119.857 119.800 -0.519 0.000 2.391 354 Q HA 0.070 4.410 4.340 0.000 0.000 0.243 354 Q C -0.189 175.567 176.000 -0.407 0.000 0.874 354 Q CA 0.852 56.356 55.803 -0.498 0.000 0.950 354 Q CB 0.903 29.228 28.738 -0.689 0.000 1.103 354 Q HN 0.636 nan 8.270 nan 0.000 0.544 355 Y N -2.326 117.945 120.300 -0.048 0.000 2.988 355 Y HA 0.546 5.096 4.550 0.000 0.000 0.241 355 Y C -0.047 175.830 175.900 -0.040 0.000 0.904 355 Y CA -0.930 57.152 58.100 -0.031 0.000 1.146 355 Y CB -0.425 38.029 38.460 -0.011 0.000 1.178 355 Y HN 0.156 nan 8.280 nan 0.000 0.584 356 G N 1.763 110.637 108.800 0.123 0.000 2.907 356 G HA2 -0.275 3.685 3.960 0.000 0.000 0.242 356 G HA3 -0.275 3.685 3.960 0.000 0.000 0.242 356 G C -0.335 174.621 174.900 0.094 0.000 1.448 356 G CA -0.253 44.890 45.100 0.073 0.000 0.911 356 G HN 0.651 nan 8.290 nan 0.000 0.553 357 N N -0.860 117.868 118.700 0.047 0.000 2.454 357 N HA 0.328 5.068 4.740 0.000 0.000 0.254 357 N C 0.242 175.797 175.510 0.075 0.000 1.228 357 N CA 0.263 53.343 53.050 0.050 0.000 0.900 357 N CB 1.398 39.896 38.487 0.018 0.000 1.089 357 N HN 0.584 nan 8.380 nan 0.000 0.449 358 V N -0.238 119.746 119.914 0.117 0.000 2.864 358 V HA 0.826 4.946 4.120 0.000 0.000 0.314 358 V C 0.600 176.856 176.094 0.271 0.000 1.073 358 V CA -0.870 61.511 62.300 0.134 0.000 0.956 358 V CB 2.119 33.980 31.823 0.064 0.000 1.023 358 V HN 0.811 nan 8.190 nan 0.000 0.435 359 G N 0.819 109.764 108.800 0.242 0.000 2.612 359 G HA2 0.651 4.611 3.960 0.000 0.000 0.298 359 G HA3 0.651 4.611 3.960 0.000 0.000 0.298 359 G C -1.954 173.098 174.900 0.254 0.000 1.336 359 G CA -0.587 44.630 45.100 0.195 0.000 0.953 359 G HN 0.479 nan 8.290 nan 0.000 0.482 360 F N 1.930 121.879 119.950 -0.001 0.000 2.408 360 F HA 0.655 5.182 4.527 0.000 0.000 0.344 360 F C -0.242 175.543 175.800 -0.026 0.000 1.112 360 F CA -0.471 57.560 58.000 0.052 0.000 1.096 360 F CB 1.675 40.653 39.000 -0.037 0.000 1.129 360 F HN 0.282 nan 8.300 nan 0.000 0.486 361 V N 6.448 126.069 119.914 -0.489 0.000 2.555 361 V HA 0.599 4.719 4.120 0.000 0.000 0.302 361 V C -0.870 175.000 176.094 -0.373 0.000 1.038 361 V CA -0.867 61.267 62.300 -0.278 0.000 0.887 361 V CB 1.680 33.422 31.823 -0.137 0.000 0.991 361 V HN 0.574 nan 8.190 nan 0.000 0.434 362 V N 3.739 123.537 119.914 -0.193 0.000 2.525 362 V HA 0.467 4.587 4.120 0.000 0.000 0.299 362 V C -0.413 175.480 176.094 -0.335 0.000 1.034 362 V CA -0.655 61.460 62.300 -0.309 0.000 0.863 362 V CB 2.018 33.663 31.823 -0.297 0.000 0.999 362 V HN 0.886 nan 8.190 nan 0.000 0.423 363 N N 6.718 125.081 118.700 -0.563 0.000 2.558 363 N HA 0.378 5.118 4.740 0.000 0.000 0.242 363 N C -2.779 172.442 175.510 -0.483 0.000 0.979 363 N CA -1.643 51.046 53.050 -0.601 0.000 0.931 363 N CB 2.543 40.330 38.487 -1.166 0.000 1.122 363 N HN 0.343 nan 8.380 nan 0.000 0.508 364 P HA 0.149 nan 4.420 nan 0.000 0.279 364 P C 0.161 177.389 177.300 -0.119 0.000 1.239 364 P CA -0.182 62.789 63.100 -0.215 0.000 0.789 364 P CB 2.000 33.569 31.700 -0.218 0.000 0.933 365 K N 1.634 122.003 120.400 -0.051 0.000 2.211 365 K HA 0.085 4.405 4.320 0.000 0.000 0.201 365 K C -0.116 176.479 176.600 -0.009 0.000 1.052 365 K CA 0.896 57.162 56.287 -0.034 0.000 0.973 365 K CB 0.332 32.821 32.500 -0.019 0.000 0.766 365 K HN 0.428 nan 8.250 nan 0.000 0.466 366 T N 0.587 115.155 114.554 0.024 0.000 2.916 366 T HA 0.408 4.758 4.350 0.000 0.000 0.298 366 T C -1.537 173.190 174.700 0.046 0.000 1.031 366 T CA -0.705 61.400 62.100 0.009 0.000 0.993 366 T CB 2.342 71.198 68.868 -0.021 0.000 1.045 366 T HN -0.191 nan 8.240 nan 0.000 0.454 367 V N 4.128 124.049 119.914 0.012 0.000 2.419 367 V HA 0.412 4.532 4.120 0.000 0.000 0.287 367 V C -0.352 175.721 176.094 -0.035 0.000 1.017 367 V CA -1.112 61.202 62.300 0.024 0.000 0.844 367 V CB 1.504 33.333 31.823 0.011 0.000 1.011 367 V HN 0.774 nan 8.190 nan 0.000 0.429 368 N N 2.342 120.994 118.700 -0.080 0.000 2.379 368 N HA 0.232 4.972 4.740 0.000 0.000 0.260 368 N C 0.027 175.494 175.510 -0.072 0.000 1.254 368 N CA -0.491 52.505 53.050 -0.091 0.000 0.958 368 N CB 0.749 39.153 38.487 -0.139 0.000 1.208 368 N HN 0.779 nan 8.380 nan 0.000 0.532 369 Q N 0.573 120.335 119.800 -0.063 0.000 2.337 369 Q HA -0.015 4.325 4.340 0.000 0.000 0.270 369 Q C -0.502 175.465 176.000 -0.054 0.000 1.002 369 Q CA 0.120 55.895 55.803 -0.047 0.000 0.888 369 Q CB 0.164 28.880 28.738 -0.037 0.000 1.222 369 Q HN 0.436 nan 8.270 nan 0.000 0.400 370 N N 0.338 119.014 118.700 -0.040 0.000 2.776 370 N HA -0.185 4.555 4.740 0.000 0.000 0.249 370 N C -1.243 174.237 175.510 -0.050 0.000 1.111 370 N CA 0.954 53.983 53.050 -0.036 0.000 0.711 370 N CB -1.661 36.806 38.487 -0.032 0.000 1.065 370 N HN 0.638 nan 8.380 nan 0.000 0.556 371 A N 0.812 123.601 122.820 -0.051 0.000 2.371 371 A HA 0.666 4.986 4.320 0.000 0.000 0.257 371 A C 0.873 178.446 177.584 -0.019 0.000 1.089 371 A CA 0.191 52.212 52.037 -0.027 0.000 0.794 371 A CB 0.622 19.646 19.000 0.039 0.000 1.029 371 A HN 0.463 nan 8.150 nan 0.000 0.488 372 R N 0.785 121.301 120.500 0.028 0.000 2.690 372 R HA 0.605 4.945 4.340 0.000 0.000 0.269 372 R C -2.132 174.196 176.300 0.047 0.000 1.037 372 R CA -0.927 55.165 56.100 -0.012 0.000 0.877 372 R CB 0.868 31.184 30.300 0.028 0.000 1.255 372 R HN 0.455 nan 8.270 nan 0.000 0.467 373 L N 2.624 123.855 121.223 0.013 0.000 2.296 373 L HA 0.478 4.818 4.340 0.000 0.000 0.286 373 L C -0.646 176.293 176.870 0.115 0.000 1.023 373 L CA -1.032 53.848 54.840 0.066 0.000 0.812 373 L CB 1.658 43.754 42.059 0.062 0.000 1.223 373 L HN 0.445 nan 8.230 nan 0.000 0.421 374 L N 4.834 126.143 121.223 0.144 0.000 2.257 374 L HA 0.420 4.760 4.340 0.000 0.000 0.290 374 L C -0.199 176.742 176.870 0.118 0.000 1.044 374 L CA -0.317 54.642 54.840 0.198 0.000 0.810 374 L CB 1.109 43.363 42.059 0.326 0.000 1.193 374 L HN 0.487 nan 8.230 nan 0.000 0.425 375 M N 2.853 122.443 119.600 -0.016 0.000 2.209 375 M HA 0.455 4.935 4.480 0.000 0.000 0.355 375 M C 0.335 176.342 176.300 -0.487 0.000 1.171 375 M CA -0.337 54.773 55.300 -0.316 0.000 1.069 375 M CB 1.349 33.710 32.600 -0.398 0.000 1.622 375 M HN 0.558 nan 8.290 nan 0.000 0.459 376 G N 3.518 111.904 108.800 -0.690 0.000 2.544 376 G HA2 0.680 4.640 3.960 0.000 0.000 0.313 376 G HA3 0.680 4.640 3.960 0.000 0.000 0.313 376 G C -1.781 172.741 174.900 -0.629 0.000 1.316 376 G CA -0.251 44.243 45.100 -1.010 0.000 0.944 376 G HN 0.597 nan 8.290 nan 0.000 0.489 377 Y N 0.230 120.583 120.300 0.089 0.000 2.485 377 Y HA 0.579 5.129 4.550 0.000 0.000 0.345 377 Y C 0.295 176.452 175.900 0.427 0.000 0.998 377 Y CA -0.934 57.403 58.100 0.396 0.000 1.059 377 Y CB 2.810 41.628 38.460 0.598 0.000 1.234 377 Y HN 0.488 nan 8.280 nan 0.000 0.461 378 E N 2.740 123.274 120.200 0.557 0.000 2.191 378 E HA 0.425 4.775 4.350 0.000 0.000 0.263 378 E C -1.874 174.889 176.600 0.270 0.000 0.881 378 E CA -0.674 55.892 56.400 0.276 0.000 0.757 378 E CB 1.267 31.156 29.700 0.314 0.000 1.147 378 E HN 0.585 nan 8.360 nan 0.000 0.414 379 Y N 1.732 122.035 120.300 0.006 0.000 2.670 379 Y HA 0.569 5.119 4.550 0.000 0.000 0.334 379 Y C -1.886 173.970 175.900 -0.073 0.000 1.185 379 Y CA -1.466 56.540 58.100 -0.156 0.000 1.053 379 Y CB 1.013 39.229 38.460 -0.406 0.000 1.298 379 Y HN 0.285 nan 8.280 nan 0.000 0.459 380 F N 0.819 120.869 119.950 0.168 0.000 2.480 380 F HA 0.708 5.235 4.527 0.000 0.000 0.329 380 F C 0.227 176.089 175.800 0.105 0.000 1.091 380 F CA -0.910 57.136 58.000 0.075 0.000 0.972 380 F CB 2.515 41.505 39.000 -0.016 0.000 1.150 380 F HN 0.740 nan 8.300 nan 0.000 0.467 381 T N 1.050 115.756 114.554 0.253 0.000 2.853 381 T HA 0.292 4.642 4.350 0.000 0.000 0.311 381 T C -1.039 173.711 174.700 0.083 0.000 1.307 381 T CA -0.515 61.686 62.100 0.167 0.000 1.019 381 T CB 1.557 70.507 68.868 0.137 0.000 1.264 381 T HN 0.484 nan 8.240 nan 0.000 0.497 382 S N 2.127 117.873 115.700 0.077 0.000 2.565 382 S HA 0.385 4.855 4.470 0.000 0.000 0.276 382 S C 0.366 174.984 174.600 0.029 0.000 1.326 382 S CA -0.586 57.634 58.200 0.034 0.000 1.045 382 S CB 0.617 63.839 63.200 0.036 0.000 0.918 382 S HN 0.660 nan 8.310 nan 0.000 0.505 383 R N 0.890 121.393 120.500 0.005 0.000 2.726 383 R HA 0.419 4.759 4.340 0.000 0.000 0.272 383 R C 1.466 177.778 176.300 0.021 0.000 1.097 383 R CA 0.991 57.092 56.100 0.002 0.000 1.198 383 R CB -0.372 29.929 30.300 0.002 0.000 1.114 383 R HN 0.928 nan 8.270 nan 0.000 0.550 384 T N -2.199 112.370 114.554 0.025 0.000 12.481 384 T HA -0.342 4.008 4.350 0.000 0.000 0.418 384 T C 0.470 175.191 174.700 0.035 0.000 1.450 384 T CA 2.900 65.018 62.100 0.031 0.000 2.393 384 T CB -1.919 66.966 68.868 0.027 0.000 2.837 384 T HN 1.173 nan 8.240 nan 0.000 0.792 385 E N 0.000 120.223 120.200 0.039 0.000 2.725 385 E HA 0.000 4.350 4.350 0.000 0.000 0.291 385 E CA 0.000 nan 56.400 nan 0.000 0.976 385 E CB 0.000 nan 29.700 nan 0.000 0.812 385 E HN 0.000 nan 8.360 nan 0.000 0.440