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 3ea2_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSVNELENW SKWMQPIPDN IPLARISIPG THDSGTFKLQ NPIKQVWGMT DATA SEQUENCE QEYDFRYQMD HGARIFDIRG RLTDDNTIVL HHGPLYLYVT LHEFINEAKQ DATA SEQUENCE FLKDNPSETI IMSLKKEYED MKGAEGSFSS TFEKNYFVDP IFLKTEGNIK DATA SEQUENCE LGDARGKIVL LKRYSGSNES GGYNNFYWPD NETFTTTVNQ NVNVTVQDKY DATA SEQUENCE KVNYDEKVKS IKDTMDETMN NSEDLNHLYI NFTSLSSGGT AWNSPYSYAS DATA SEQUENCE SINPEIANDI KQKNPTRVGW VIQDYINEKW SPLLYQEVIR ANKSLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 S N 1.242 116.943 115.700 0.002 0.000 2.647 2 S HA 0.821 5.290 4.470 -0.001 0.000 0.300 2 S C -0.030 174.575 174.600 0.008 0.000 1.129 2 S CA -0.080 58.124 58.200 0.006 0.000 1.029 2 S CB 1.683 64.891 63.200 0.014 0.000 1.007 2 S HN 1.493 nan 8.310 nan 0.000 0.484 3 S N 0.839 116.542 115.700 0.005 0.000 2.600 3 S HA 0.522 4.992 4.470 -0.001 0.000 0.300 3 S C 1.296 175.901 174.600 0.008 0.000 1.087 3 S CA -0.694 57.509 58.200 0.004 0.000 0.965 3 S CB 1.023 64.219 63.200 -0.005 0.000 1.089 3 S HN 0.668 nan 8.310 nan 0.000 0.496 4 V N -0.645 119.275 119.914 0.010 0.000 2.594 4 V HA -0.116 4.004 4.120 -0.001 0.000 0.253 4 V C 1.648 177.740 176.094 -0.003 0.000 1.069 4 V CA 1.609 63.918 62.300 0.015 0.000 1.082 4 V CB -1.274 30.558 31.823 0.016 0.000 0.680 4 V HN 0.789 nan 8.190 nan 0.000 0.469 5 N N 1.023 119.710 118.700 -0.021 0.000 2.381 5 N HA -0.097 4.642 4.740 -0.001 0.000 0.182 5 N C 1.732 177.193 175.510 -0.082 0.000 1.025 5 N CA 1.437 54.456 53.050 -0.052 0.000 0.888 5 N CB -0.342 38.115 38.487 -0.049 0.000 0.965 5 N HN 0.693 nan 8.380 nan 0.000 0.438 6 E N 0.324 120.495 120.200 -0.049 0.000 2.401 6 E HA -0.056 4.294 4.350 -0.001 0.000 0.199 6 E C 1.375 177.950 176.600 -0.042 0.000 1.023 6 E CA 0.248 56.618 56.400 -0.050 0.000 0.859 6 E CB -0.043 29.647 29.700 -0.016 0.000 0.780 6 E HN 0.373 nan 8.360 nan 0.000 0.523 7 L N 0.971 122.178 121.223 -0.028 0.000 2.478 7 L HA -0.086 4.253 4.340 -0.001 0.000 0.223 7 L C 1.848 178.559 176.870 -0.264 0.000 1.140 7 L CA 0.466 55.322 54.840 0.027 0.000 0.842 7 L CB -0.011 42.092 42.059 0.073 0.000 0.953 7 L HN 0.045 nan 8.230 nan 0.000 0.452 8 E N -0.326 119.602 120.200 -0.454 0.000 2.435 8 E HA -0.046 4.303 4.350 -0.001 0.000 0.195 8 E C 0.495 176.359 176.600 -1.226 0.000 1.029 8 E CA 0.131 55.938 56.400 -0.989 0.000 0.865 8 E CB -0.205 29.183 29.700 -0.520 0.000 0.833 8 E HN 0.258 nan 8.360 nan 0.000 0.510 9 N N 0.641 118.977 118.700 -0.606 0.000 2.482 9 N HA -0.024 4.716 4.740 -0.001 0.000 0.242 9 N C 0.191 175.603 175.510 -0.163 0.000 1.100 9 N CA -0.227 52.591 53.050 -0.386 0.000 0.946 9 N CB 0.005 38.402 38.487 -0.150 0.000 1.227 9 N HN 0.076 nan 8.380 nan 0.000 0.508 10 W N 2.050 123.442 121.300 0.154 0.000 2.424 10 W HA -0.058 4.602 4.660 -0.001 0.000 0.264 10 W C 1.697 178.438 176.519 0.369 0.000 1.229 10 W CA -0.189 57.304 57.345 0.246 0.000 1.208 10 W CB 0.148 29.660 29.460 0.087 0.000 1.127 10 W HN 0.447 nan 8.180 nan 0.000 0.588 11 S N -0.397 115.538 115.700 0.392 0.000 2.524 11 S HA 0.060 4.530 4.470 -0.001 0.000 0.216 11 S C 0.922 175.639 174.600 0.195 0.000 0.987 11 S CA 0.410 58.837 58.200 0.378 0.000 0.909 11 S CB 0.028 63.359 63.200 0.219 0.000 0.781 11 S HN 0.241 nan 8.310 nan 0.000 0.521 12 K N 0.684 121.167 120.400 0.139 0.000 2.895 12 K HA 0.128 4.447 4.320 -0.001 0.000 0.200 12 K C 0.814 177.435 176.600 0.036 0.000 1.133 12 K CA -0.259 56.027 56.287 -0.003 0.000 1.060 12 K CB 0.222 32.693 32.500 -0.049 0.000 0.735 12 K HN 0.417 nan 8.250 nan 0.000 0.451 13 W N 0.419 121.762 121.300 0.073 0.000 2.421 13 W HA -0.091 4.569 4.660 -0.001 0.000 0.270 13 W C 0.835 177.393 176.519 0.066 0.000 1.233 13 W CA 0.465 57.845 57.345 0.058 0.000 1.226 13 W CB -0.654 28.892 29.460 0.144 0.000 1.121 13 W HN 0.038 nan 8.180 nan 0.000 0.579 14 M N 1.042 120.379 119.600 -0.439 0.000 2.562 14 M HA -0.088 4.391 4.480 -0.001 0.000 0.257 14 M C 2.413 178.631 176.300 -0.137 0.000 1.099 14 M CA 1.135 56.190 55.300 -0.409 0.000 1.099 14 M CB -0.426 31.771 32.600 -0.672 0.000 1.427 14 M HN 0.081 nan 8.290 nan 0.000 0.489 15 Q N 1.780 121.526 119.800 -0.091 0.000 2.061 15 Q HA -0.145 4.194 4.340 -0.001 0.000 0.204 15 Q C -0.756 175.238 176.000 -0.010 0.000 0.984 15 Q CA 1.711 57.483 55.803 -0.052 0.000 0.846 15 Q CB -0.650 28.059 28.738 -0.049 0.000 0.902 15 Q HN 0.304 nan 8.270 nan 0.000 0.421 16 P HA -0.044 nan 4.420 nan 0.000 0.233 16 P C -0.091 177.241 177.300 0.054 0.000 1.167 16 P CA 0.730 63.852 63.100 0.038 0.000 0.770 16 P CB -0.028 31.703 31.700 0.052 0.000 0.837 17 I N 1.784 122.393 120.570 0.065 0.000 2.441 17 I HA 0.165 4.335 4.170 -0.001 0.000 0.287 17 I C -2.033 174.114 176.117 0.052 0.000 1.049 17 I CA -2.545 58.803 61.300 0.080 0.000 1.381 17 I CB 0.265 38.332 38.000 0.113 0.000 1.409 17 I HN -0.233 nan 8.210 nan 0.000 0.523 18 P HA 0.001 nan 4.420 nan 0.000 0.267 18 P C -0.127 177.200 177.300 0.044 0.000 1.200 18 P CA 0.038 63.164 63.100 0.044 0.000 0.772 18 P CB 0.578 32.308 31.700 0.049 0.000 0.855 19 D N 1.387 121.807 120.400 0.033 0.000 2.182 19 D HA -0.162 4.478 4.640 -0.001 0.000 0.201 19 D C 1.266 177.593 176.300 0.045 0.000 0.986 19 D CA 1.427 55.446 54.000 0.032 0.000 0.847 19 D CB -0.482 40.331 40.800 0.022 0.000 0.942 19 D HN 0.500 nan 8.370 nan 0.000 0.467 20 N N 0.097 118.826 118.700 0.048 0.000 2.461 20 N HA -0.064 4.676 4.740 -0.001 0.000 0.188 20 N C -0.052 175.501 175.510 0.072 0.000 1.134 20 N CA 0.141 53.224 53.050 0.055 0.000 0.878 20 N CB -0.044 38.470 38.487 0.046 0.000 0.972 20 N HN 0.056 nan 8.380 nan 0.000 0.456 21 I N 1.598 122.218 120.570 0.083 0.000 2.416 21 I HA 0.264 4.434 4.170 -0.001 0.000 0.288 21 I C -2.166 174.032 176.117 0.135 0.000 1.051 21 I CA -2.758 58.607 61.300 0.108 0.000 1.375 21 I CB 0.483 38.554 38.000 0.119 0.000 1.407 21 I HN -0.112 nan 8.210 nan 0.000 0.516 22 P HA 0.161 nan 4.420 nan 0.000 0.271 22 P C 1.132 178.593 177.300 0.269 0.000 1.216 22 P CA -0.244 62.970 63.100 0.189 0.000 0.776 22 P CB 0.778 32.577 31.700 0.165 0.000 0.881 23 L N 2.265 123.699 121.223 0.352 0.000 2.129 23 L HA -0.269 4.070 4.340 -0.001 0.000 0.212 23 L C 2.271 179.573 176.870 0.720 0.000 1.087 23 L CA 1.880 57.019 54.840 0.500 0.000 0.757 23 L CB -0.910 41.501 42.059 0.586 0.000 0.896 23 L HN 0.452 nan 8.230 nan 0.000 0.434 24 A N 0.313 123.430 122.820 0.495 0.000 1.978 24 A HA -0.260 4.059 4.320 -0.001 0.000 0.220 24 A C 2.356 180.044 177.584 0.174 0.000 1.170 24 A CA 1.950 54.072 52.037 0.143 0.000 0.636 24 A CB -0.443 18.542 19.000 -0.025 0.000 0.810 24 A HN 0.335 nan 8.150 nan 0.000 0.448 25 R N 0.206 120.849 120.500 0.238 0.000 2.090 25 R HA 0.108 4.448 4.340 -0.001 0.000 0.228 25 R C 0.577 177.043 176.300 0.276 0.000 1.110 25 R CA 0.572 56.799 56.100 0.211 0.000 0.973 25 R CB -0.802 29.601 30.300 0.171 0.000 0.869 25 R HN 0.492 nan 8.270 nan 0.000 0.440 26 I N 1.391 122.180 120.570 0.365 0.000 2.813 26 I HA -0.060 4.109 4.170 -0.001 0.000 0.287 26 I C -0.075 176.316 176.117 0.456 0.000 1.196 26 I CA 0.341 61.873 61.300 0.387 0.000 1.421 26 I CB 0.824 39.064 38.000 0.400 0.000 1.365 26 I HN 0.119 nan 8.210 nan 0.000 0.591 27 S N 6.784 122.688 115.700 0.340 0.000 2.422 27 S HA 0.549 5.018 4.470 -0.001 0.000 0.298 27 S C -0.239 174.501 174.600 0.234 0.000 1.118 27 S CA -0.457 57.911 58.200 0.279 0.000 1.083 27 S CB 0.201 63.483 63.200 0.137 0.000 0.971 27 S HN 0.292 nan 8.310 nan 0.000 0.478 28 I N 4.955 125.659 120.570 0.224 0.000 2.465 28 I HA 0.397 4.567 4.170 -0.001 0.000 0.291 28 I C -2.642 173.488 176.117 0.021 0.000 1.014 28 I CA -2.743 58.630 61.300 0.122 0.000 1.093 28 I CB 2.256 40.182 38.000 -0.122 0.000 1.267 28 I HN 0.298 nan 8.210 nan 0.000 0.431 29 P HA 0.355 nan 4.420 nan 0.000 0.278 29 P C -0.343 176.906 177.300 -0.085 0.000 1.238 29 P CA -0.231 62.859 63.100 -0.017 0.000 0.794 29 P CB 1.216 32.921 31.700 0.007 0.000 0.955 30 G N 0.177 108.901 108.800 -0.126 0.000 2.672 30 G HA2 0.659 4.618 3.960 -0.001 0.000 0.292 30 G HA3 0.659 4.618 3.960 -0.001 0.000 0.292 30 G C -1.347 173.436 174.900 -0.195 0.000 1.375 30 G CA -0.695 44.262 45.100 -0.239 0.000 0.890 30 G HN 0.504 nan 8.290 nan 0.000 0.476 31 T N -2.003 112.402 114.554 -0.248 0.000 2.829 31 T HA 0.509 4.859 4.350 -0.001 0.000 0.280 31 T C -0.380 174.361 174.700 0.069 0.000 0.999 31 T CA -0.718 61.342 62.100 -0.067 0.000 0.983 31 T CB 1.590 70.428 68.868 -0.050 0.000 0.968 31 T HN 0.648 nan 8.240 nan 0.000 0.446 32 H N 2.446 121.553 119.070 0.062 0.000 2.548 32 H HA 0.127 4.683 4.556 -0.001 0.000 0.331 32 H C -0.216 175.180 175.328 0.112 0.000 1.093 32 H CA 0.191 56.333 56.048 0.156 0.000 1.367 32 H CB 0.504 30.404 29.762 0.231 0.000 1.455 32 H HN 0.817 nan 8.280 nan 0.000 0.519 33 D N 3.542 123.686 120.400 -0.428 0.000 2.704 33 D HA -0.168 4.472 4.640 -0.001 0.000 0.232 33 D C 1.115 177.383 176.300 -0.053 0.000 1.183 33 D CA 1.072 54.889 54.000 -0.306 0.000 0.647 33 D CB -0.681 39.839 40.800 -0.466 0.000 1.013 33 D HN 0.611 nan 8.370 nan 0.000 0.415 34 S N -0.654 115.114 115.700 0.112 0.000 2.392 34 S HA -0.193 4.276 4.470 -0.001 0.000 0.232 34 S C 1.915 176.776 174.600 0.435 0.000 1.041 34 S CA 1.346 59.754 58.200 0.346 0.000 1.026 34 S CB 0.053 63.621 63.200 0.613 0.000 0.845 34 S HN 0.585 nan 8.310 nan 0.000 0.465 35 G N 1.155 110.152 108.800 0.329 0.000 3.327 35 G HA2 0.169 4.128 3.960 -0.001 0.000 0.240 35 G HA3 0.169 4.128 3.960 -0.001 0.000 0.240 35 G C 0.899 175.599 174.900 -0.333 0.000 1.222 35 G CA 0.504 45.657 45.100 0.088 0.000 0.871 35 G HN 0.592 nan 8.290 nan 0.000 0.525 36 T N -1.580 112.852 114.554 -0.203 0.000 3.144 36 T HA 0.068 4.417 4.350 -0.001 0.000 0.249 36 T C 1.756 176.282 174.700 -0.289 0.000 1.089 36 T CA -0.168 61.769 62.100 -0.271 0.000 0.989 36 T CB -0.600 68.145 68.868 -0.206 0.000 0.992 36 T HN 0.333 nan 8.240 nan 0.000 0.540 37 F N 1.210 121.038 119.950 -0.203 0.000 2.641 37 F HA 0.392 4.919 4.527 -0.001 0.000 0.298 37 F C 1.679 177.376 175.800 -0.171 0.000 1.146 37 F CA -0.232 57.641 58.000 -0.212 0.000 1.464 37 F CB -0.550 38.297 39.000 -0.256 0.000 1.101 37 F HN 0.091 nan 8.300 nan 0.000 0.585 38 K N 0.865 120.986 120.400 -0.464 0.000 2.367 38 K HA 0.255 4.575 4.320 -0.001 0.000 0.194 38 K C 0.427 176.938 176.600 -0.148 0.000 1.027 38 K CA -0.153 55.981 56.287 -0.255 0.000 1.075 38 K CB 0.196 32.508 32.500 -0.314 0.000 0.845 38 K HN 0.285 nan 8.250 nan 0.000 0.529 39 L N 2.018 123.158 121.223 -0.137 0.000 2.540 39 L HA -0.090 4.250 4.340 -0.001 0.000 0.276 39 L C 1.245 178.076 176.870 -0.065 0.000 1.212 39 L CA 0.527 55.326 54.840 -0.069 0.000 0.893 39 L CB 0.384 42.402 42.059 -0.070 0.000 1.138 39 L HN 0.232 nan 8.230 nan 0.000 0.491 40 Q N 1.282 121.049 119.800 -0.055 0.000 2.548 40 Q HA 0.068 4.407 4.340 -0.001 0.000 0.230 40 Q C 0.607 176.581 176.000 -0.043 0.000 0.899 40 Q CA -0.258 55.507 55.803 -0.063 0.000 0.936 40 Q CB 0.330 29.017 28.738 -0.085 0.000 1.114 40 Q HN 0.599 nan 8.270 nan 0.000 0.606 41 N N 2.609 121.294 118.700 -0.024 0.000 2.414 41 N HA -0.035 4.705 4.740 -0.001 0.000 0.268 41 N C -2.053 173.456 175.510 -0.001 0.000 1.286 41 N CA -0.788 52.257 53.050 -0.008 0.000 0.896 41 N CB 1.106 39.599 38.487 0.011 0.000 1.093 41 N HN -0.073 nan 8.380 nan 0.000 0.480 42 P HA -0.163 nan 4.420 nan 0.000 0.217 42 P C 1.412 178.720 177.300 0.013 0.000 1.151 42 P CA 1.267 64.356 63.100 -0.019 0.000 0.849 42 P CB 0.254 31.937 31.700 -0.029 0.000 0.787 43 I N -0.914 119.686 120.570 0.050 0.000 2.226 43 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 43 I C 2.191 178.433 176.117 0.208 0.000 1.100 43 I CA 1.589 62.967 61.300 0.130 0.000 1.374 43 I CB -0.511 37.559 38.000 0.116 0.000 1.057 43 I HN -0.034 nan 8.210 nan 0.000 0.413 44 K N 0.433 120.908 120.400 0.125 0.000 2.057 44 K HA -0.159 4.160 4.320 -0.001 0.000 0.206 44 K C 2.181 178.852 176.600 0.119 0.000 1.050 44 K CA 1.153 57.516 56.287 0.127 0.000 0.935 44 K CB -0.125 32.410 32.500 0.059 0.000 0.715 44 K HN 0.392 nan 8.250 nan 0.000 0.439 45 Q N 0.449 120.284 119.800 0.057 0.000 2.050 45 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 45 Q C 2.235 178.251 176.000 0.028 0.000 0.980 45 Q CA 1.384 57.202 55.803 0.025 0.000 0.840 45 Q CB -0.306 28.424 28.738 -0.013 0.000 0.898 45 Q HN 0.126 nan 8.270 nan 0.000 0.424 46 V N -0.408 119.494 119.914 -0.020 0.000 2.469 46 V HA -0.234 3.886 4.120 -0.001 0.000 0.251 46 V C 1.191 177.178 176.094 -0.179 0.000 1.064 46 V CA 1.764 63.974 62.300 -0.151 0.000 1.066 46 V CB -0.280 31.372 31.823 -0.285 0.000 0.667 46 V HN 0.455 nan 8.190 nan 0.000 0.461 47 W N -0.419 120.882 121.300 0.001 0.000 2.525 47 W HA 0.281 4.940 4.660 -0.001 0.000 0.288 47 W C 2.235 178.779 176.519 0.043 0.000 1.200 47 W CA 0.806 58.178 57.345 0.046 0.000 1.349 47 W CB -0.154 29.348 29.460 0.070 0.000 1.102 47 W HN 0.284 nan 8.180 nan 0.000 0.558 48 G N -1.316 107.576 108.800 0.154 0.000 3.342 48 G HA2 0.155 4.114 3.960 -0.001 0.000 0.252 48 G HA3 0.155 4.114 3.960 -0.001 0.000 0.252 48 G C -0.011 174.712 174.900 -0.295 0.000 1.011 48 G CA -0.454 44.453 45.100 -0.322 0.000 0.869 48 G HN -0.065 nan 8.290 nan 0.000 0.514 49 M N 2.544 122.097 119.600 -0.079 0.000 2.200 49 M HA 0.348 4.828 4.480 -0.001 0.000 0.355 49 M C 1.297 177.561 176.300 -0.060 0.000 1.283 49 M CA 0.546 55.808 55.300 -0.063 0.000 1.124 49 M CB 1.154 33.775 32.600 0.035 0.000 1.625 49 M HN 0.064 nan 8.290 nan 0.000 0.463 50 T N 0.627 115.020 114.554 -0.269 0.000 3.016 50 T HA 0.346 4.696 4.350 -0.001 0.000 0.271 50 T C 0.042 174.152 174.700 -0.983 0.000 0.968 50 T CA -0.363 61.453 62.100 -0.472 0.000 0.891 50 T CB 0.455 69.254 68.868 -0.116 0.000 1.149 50 T HN 0.641 nan 8.240 nan 0.000 0.524 51 Q N 0.369 119.741 119.800 -0.713 0.000 2.379 51 Q HA 0.472 4.811 4.340 -0.001 0.000 0.278 51 Q C -0.259 175.618 176.000 -0.205 0.000 1.068 51 Q CA -0.393 55.139 55.803 -0.452 0.000 0.816 51 Q CB 2.639 31.317 28.738 -0.100 0.000 1.387 51 Q HN 0.323 nan 8.270 nan 0.000 0.413 52 E N 0.338 120.440 120.200 -0.164 0.000 2.307 52 E HA 0.080 4.430 4.350 -0.001 0.000 0.195 52 E C -0.388 175.774 176.600 -0.729 0.000 0.975 52 E CA 0.583 56.738 56.400 -0.409 0.000 0.878 52 E CB 0.599 29.898 29.700 -0.669 0.000 0.845 52 E HN 0.382 nan 8.360 nan 0.000 0.488 53 Y N 1.270 121.363 120.300 -0.346 0.000 2.549 53 Y HA 0.175 4.725 4.550 -0.001 0.000 0.339 53 Y C 0.303 175.728 175.900 -0.791 0.000 1.053 53 Y CA -1.820 55.932 58.100 -0.580 0.000 1.105 53 Y CB 0.693 38.429 38.460 -1.207 0.000 1.258 53 Y HN -0.079 nan 8.280 nan 0.000 0.478 54 D N -0.589 119.322 120.400 -0.815 0.000 2.393 54 D HA -0.008 4.631 4.640 -0.001 0.000 0.246 54 D C 0.526 176.378 176.300 -0.746 0.000 1.275 54 D CA -0.136 52.871 54.000 -1.656 0.000 0.979 54 D CB 0.376 40.630 40.800 -0.910 0.000 1.101 54 D HN 0.332 nan 8.370 nan 0.000 0.505 55 F N -1.252 118.436 119.950 -0.437 0.000 2.161 55 F HA -0.062 4.465 4.527 -0.001 0.000 0.300 55 F C 2.504 178.271 175.800 -0.055 0.000 1.089 55 F CA 1.072 59.032 58.000 -0.065 0.000 1.282 55 F CB -0.780 38.219 39.000 -0.001 0.000 1.010 55 F HN 0.269 nan 8.300 nan 0.000 0.485 56 R N -0.374 120.198 120.500 0.120 0.000 2.092 56 R HA -0.187 4.153 4.340 -0.001 0.000 0.231 56 R C 2.123 178.495 176.300 0.120 0.000 1.119 56 R CA 1.254 57.404 56.100 0.085 0.000 0.970 56 R CB -1.396 28.969 30.300 0.108 0.000 0.864 56 R HN 0.364 nan 8.270 nan 0.000 0.440 57 Y N 1.011 121.311 120.300 0.001 0.000 2.145 57 Y HA -0.206 4.343 4.550 -0.001 0.000 0.286 57 Y C 1.957 177.893 175.900 0.060 0.000 1.145 57 Y CA 2.134 60.243 58.100 0.016 0.000 1.148 57 Y CB -0.270 38.109 38.460 -0.135 0.000 0.981 57 Y HN 0.191 nan 8.280 nan 0.000 0.507 58 Q N -0.362 119.634 119.800 0.326 0.000 2.061 58 Q HA -0.250 4.090 4.340 -0.001 0.000 0.204 58 Q C 2.331 178.423 176.000 0.154 0.000 0.984 58 Q CA 2.397 58.352 55.803 0.254 0.000 0.846 58 Q CB -0.256 28.736 28.738 0.424 0.000 0.902 58 Q HN 0.567 nan 8.270 nan 0.000 0.421 59 M N 0.323 119.985 119.600 0.102 0.000 2.099 59 M HA -0.160 4.320 4.480 -0.001 0.000 0.262 59 M C 1.275 177.480 176.300 -0.158 0.000 1.067 59 M CA 1.107 56.253 55.300 -0.257 0.000 1.124 59 M CB -0.183 31.787 32.600 -1.049 0.000 1.353 59 M HN 0.043 nan 8.290 nan 0.000 0.410 60 D N -0.554 119.847 120.400 0.003 0.000 2.351 60 D HA -0.112 4.528 4.640 -0.001 0.000 0.216 60 D C 0.948 177.242 176.300 -0.011 0.000 0.968 60 D CA 1.199 55.273 54.000 0.123 0.000 0.899 60 D CB -0.252 40.586 40.800 0.062 0.000 0.907 60 D HN 0.450 nan 8.370 nan 0.000 0.514 61 H N -1.572 117.425 119.070 -0.122 0.000 2.505 61 H HA 0.376 4.931 4.556 -0.001 0.000 0.289 61 H C 1.545 176.821 175.328 -0.086 0.000 1.052 61 H CA 0.430 56.349 56.048 -0.215 0.000 1.156 61 H CB 0.671 30.073 29.762 -0.600 0.000 1.507 61 H HN 0.121 nan 8.280 nan 0.000 0.548 62 G N -0.148 108.806 108.800 0.258 0.000 2.234 62 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.235 62 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.235 62 G C 0.681 175.808 174.900 0.379 0.000 0.997 62 G CA -0.094 45.258 45.100 0.420 0.000 0.623 62 G HN 0.658 nan 8.290 nan 0.000 0.514 63 A N 0.274 123.162 122.820 0.113 0.000 2.477 63 A HA 0.661 4.980 4.320 -0.001 0.000 0.246 63 A C 1.304 178.931 177.584 0.071 0.000 1.078 63 A CA 0.774 52.791 52.037 -0.034 0.000 0.770 63 A CB 0.251 19.084 19.000 -0.278 0.000 1.011 63 A HN 0.343 nan 8.150 nan 0.000 0.494 64 R N 1.355 121.875 120.500 0.033 0.000 2.521 64 R HA 0.295 4.634 4.340 -0.001 0.000 0.289 64 R C -0.597 175.753 176.300 0.083 0.000 0.936 64 R CA 0.294 56.506 56.100 0.186 0.000 1.089 64 R CB 0.222 30.638 30.300 0.193 0.000 1.348 64 R HN 0.729 nan 8.270 nan 0.000 0.536 65 I N 1.272 121.688 120.570 -0.256 0.000 2.406 65 I HA 0.384 4.553 4.170 -0.001 0.000 0.290 65 I C -1.006 174.835 176.117 -0.459 0.000 0.999 65 I CA -0.747 60.443 61.300 -0.184 0.000 1.124 65 I CB 1.448 39.319 38.000 -0.215 0.000 1.289 65 I HN -0.262 nan 8.210 nan 0.000 0.441 66 F N 3.192 123.179 119.950 0.062 0.000 2.529 66 F HA 0.276 4.803 4.527 -0.001 0.000 0.320 66 F C 0.044 175.815 175.800 -0.049 0.000 1.118 66 F CA -0.953 57.047 58.000 0.001 0.000 0.915 66 F CB 1.449 40.386 39.000 -0.105 0.000 1.161 66 F HN 0.328 nan 8.300 nan 0.000 0.445 67 D N 3.770 124.237 120.400 0.112 0.000 2.468 67 D HA 0.262 4.902 4.640 -0.001 0.000 0.218 67 D C -0.710 175.595 176.300 0.007 0.000 1.155 67 D CA -0.121 53.933 54.000 0.089 0.000 0.924 67 D CB 0.187 41.076 40.800 0.148 0.000 1.029 67 D HN 0.152 nan 8.370 nan 0.000 0.515 68 I N 4.390 124.921 120.570 -0.065 0.000 2.315 68 I HA 0.300 4.470 4.170 -0.001 0.000 0.291 68 I C 0.315 176.397 176.117 -0.058 0.000 1.006 68 I CA -0.640 60.591 61.300 -0.114 0.000 1.265 68 I CB 0.722 38.561 38.000 -0.269 0.000 1.387 68 I HN 0.169 nan 8.210 nan 0.000 0.475 69 R N 5.012 125.498 120.500 -0.022 0.000 2.310 69 R HA 0.687 5.027 4.340 -0.001 0.000 0.324 69 R C 0.097 176.423 176.300 0.043 0.000 0.955 69 R CA -0.533 55.559 56.100 -0.015 0.000 0.830 69 R CB 1.772 32.064 30.300 -0.014 0.000 1.154 69 R HN 0.804 nan 8.270 nan 0.000 0.458 70 G N 1.117 109.955 108.800 0.063 0.000 2.685 70 G HA2 0.672 4.632 3.960 -0.001 0.000 0.298 70 G HA3 0.672 4.632 3.960 -0.001 0.000 0.298 70 G C -1.113 173.875 174.900 0.146 0.000 1.277 70 G CA -0.608 44.572 45.100 0.133 0.000 0.986 70 G HN 0.356 nan 8.290 nan 0.000 0.487 71 R N 0.049 120.604 120.500 0.091 0.000 2.621 71 R HA 0.452 4.792 4.340 -0.001 0.000 0.284 71 R C -1.585 174.736 176.300 0.034 0.000 0.998 71 R CA -0.779 55.319 56.100 -0.002 0.000 0.895 71 R CB 2.014 32.098 30.300 -0.360 0.000 1.195 71 R HN 0.442 nan 8.270 nan 0.000 0.450 72 L N 3.823 125.101 121.223 0.091 0.000 2.331 72 L HA 0.333 4.673 4.340 -0.001 0.000 0.278 72 L C -0.039 176.822 176.870 -0.016 0.000 1.106 72 L CA 0.559 55.411 54.840 0.020 0.000 0.824 72 L CB 1.349 43.443 42.059 0.058 0.000 1.142 72 L HN 0.843 nan 8.230 nan 0.000 0.443 73 T N 0.013 114.553 114.554 -0.022 0.000 2.910 73 T HA 0.312 4.662 4.350 -0.001 0.000 0.279 73 T C 0.734 175.426 174.700 -0.014 0.000 0.989 73 T CA -0.021 62.063 62.100 -0.026 0.000 0.968 73 T CB 0.898 69.747 68.868 -0.031 0.000 1.135 73 T HN 0.703 nan 8.240 nan 0.000 0.562 74 D N -0.522 119.870 120.400 -0.014 0.000 2.347 74 D HA -0.080 4.560 4.640 -0.001 0.000 0.215 74 D C 0.414 176.714 176.300 -0.000 0.000 0.976 74 D CA 0.403 54.399 54.000 -0.008 0.000 0.884 74 D CB -0.204 40.591 40.800 -0.009 0.000 0.915 74 D HN 0.511 nan 8.370 nan 0.000 0.526 75 D N 0.832 121.234 120.400 0.005 0.000 2.328 75 D HA -0.023 4.616 4.640 -0.001 0.000 0.221 75 D C 0.117 176.433 176.300 0.027 0.000 1.072 75 D CA -0.058 53.953 54.000 0.017 0.000 0.850 75 D CB -0.137 40.679 40.800 0.025 0.000 0.922 75 D HN 0.108 nan 8.370 nan 0.000 0.516 76 N N 0.911 119.624 118.700 0.021 0.000 2.754 76 N HA -0.133 4.607 4.740 -0.001 0.000 0.248 76 N C -0.234 175.315 175.510 0.066 0.000 1.093 76 N CA 1.197 54.264 53.050 0.028 0.000 0.699 76 N CB -1.811 36.688 38.487 0.019 0.000 1.016 76 N HN 0.392 nan 8.380 nan 0.000 0.552 77 T N -2.714 111.885 114.554 0.075 0.000 2.907 77 T HA 0.821 5.170 4.350 -0.001 0.000 0.290 77 T C 0.160 174.896 174.700 0.059 0.000 1.066 77 T CA -0.828 61.361 62.100 0.149 0.000 1.012 77 T CB 2.510 71.471 68.868 0.156 0.000 1.184 77 T HN 0.112 nan 8.240 nan 0.000 0.522 78 I N 1.903 122.487 120.570 0.023 0.000 2.406 78 I HA 0.534 4.704 4.170 -0.001 0.000 0.290 78 I C -0.287 175.824 176.117 -0.010 0.000 0.999 78 I CA -1.256 59.968 61.300 -0.127 0.000 1.124 78 I CB 1.982 39.712 38.000 -0.451 0.000 1.289 78 I HN 0.706 nan 8.210 nan 0.000 0.441 79 V N 4.943 124.887 119.914 0.050 0.000 2.815 79 V HA 0.588 4.707 4.120 -0.001 0.000 0.314 79 V C -0.246 175.994 176.094 0.242 0.000 1.064 79 V CA -0.969 61.436 62.300 0.175 0.000 0.952 79 V CB 1.881 33.793 31.823 0.148 0.000 1.020 79 V HN 0.481 nan 8.190 nan 0.000 0.439 80 L N 2.872 124.274 121.223 0.298 0.000 2.371 80 L HA 0.585 4.925 4.340 -0.001 0.000 0.272 80 L C -0.235 176.825 176.870 0.316 0.000 1.124 80 L CA 0.041 55.024 54.840 0.239 0.000 0.816 80 L CB 0.443 42.600 42.059 0.165 0.000 1.129 80 L HN 0.788 nan 8.230 nan 0.000 0.448 81 H N -0.329 118.765 119.070 0.039 0.000 2.949 81 H HA 0.449 5.005 4.556 -0.001 0.000 0.356 81 H C -1.194 174.137 175.328 0.006 0.000 1.212 81 H CA -0.680 55.366 56.048 -0.004 0.000 1.136 81 H CB 1.797 31.539 29.762 -0.033 0.000 1.869 81 H HN 0.511 nan 8.280 nan 0.000 0.556 82 H N 0.855 119.892 119.070 -0.056 0.000 3.036 82 H HA 0.454 5.010 4.556 -0.001 0.000 0.295 82 H C 0.667 175.943 175.328 -0.087 0.000 1.124 82 H CA 0.350 56.354 56.048 -0.073 0.000 1.507 82 H CB -0.187 29.517 29.762 -0.096 0.000 1.591 82 H HN 0.982 nan 8.280 nan 0.000 0.510 83 G N 5.114 113.711 108.800 -0.338 0.000 2.550 83 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.277 83 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.277 83 G C -1.403 173.263 174.900 -0.390 0.000 1.190 83 G CA -0.006 44.899 45.100 -0.324 0.000 0.971 83 G HN 0.584 nan 8.290 nan 0.000 0.559 84 P HA 0.195 nan 4.420 nan 0.000 0.241 84 P C 0.548 177.565 177.300 -0.472 0.000 1.191 84 P CA 0.520 63.062 63.100 -0.930 0.000 0.771 84 P CB 0.106 31.455 31.700 -0.585 0.000 0.929 85 L N 0.938 121.918 121.223 -0.406 0.000 2.281 85 L HA 0.197 4.536 4.340 -0.001 0.000 0.285 85 L C 0.423 176.777 176.870 -0.859 0.000 1.074 85 L CA -0.938 53.630 54.840 -0.453 0.000 0.817 85 L CB -0.647 41.267 42.059 -0.242 0.000 1.168 85 L HN 0.013 nan 8.230 nan 0.000 0.434 86 Y N 4.121 123.775 120.300 -1.076 0.000 2.442 86 Y HA 0.116 4.666 4.550 -0.001 0.000 0.330 86 Y C 0.784 176.169 175.900 -0.859 0.000 1.129 86 Y CA -0.299 57.142 58.100 -1.098 0.000 1.365 86 Y CB 0.754 38.801 38.460 -0.688 0.000 1.233 86 Y HN 0.517 nan 8.280 nan 0.000 0.529 87 L N 7.303 128.044 121.223 -0.804 0.000 2.611 87 L HA 0.034 4.374 4.340 -0.001 0.000 0.229 87 L C -0.165 176.204 176.870 -0.836 0.000 1.137 87 L CA 0.095 54.514 54.840 -0.703 0.000 0.901 87 L CB -0.646 41.197 42.059 -0.359 0.000 1.098 87 L HN 0.885 nan 8.230 nan 0.000 0.456 88 Y N -1.904 117.489 120.300 -1.511 0.000 4.177 88 Y HA -0.232 4.317 4.550 -0.001 0.000 0.227 88 Y C -0.081 175.549 175.900 -0.450 0.000 1.154 88 Y CA -0.218 57.221 58.100 -1.101 0.000 1.887 88 Y CB -2.006 36.106 38.460 -0.580 0.000 1.594 88 Y HN 0.033 nan 8.280 nan 0.000 0.668 89 V N -0.565 119.215 119.914 -0.223 0.000 2.841 89 V HA 0.707 4.826 4.120 -0.001 0.000 0.310 89 V C 0.147 176.399 176.094 0.264 0.000 1.090 89 V CA -0.372 61.966 62.300 0.062 0.000 0.930 89 V CB 2.372 34.174 31.823 -0.034 0.000 1.014 89 V HN 0.241 nan 8.190 nan 0.000 0.425 90 T N 0.625 115.378 114.554 0.332 0.000 2.949 90 T HA 0.557 4.906 4.350 -0.001 0.000 0.287 90 T C 0.637 175.533 174.700 0.326 0.000 1.034 90 T CA -0.501 61.797 62.100 0.331 0.000 1.018 90 T CB 1.701 70.770 68.868 0.336 0.000 1.135 90 T HN 0.407 nan 8.240 nan 0.000 0.532 91 L N 0.501 121.863 121.223 0.232 0.000 2.056 91 L HA 0.087 4.427 4.340 -0.001 0.000 0.207 91 L C 2.454 179.543 176.870 0.365 0.000 1.078 91 L CA 1.902 56.855 54.840 0.188 0.000 0.749 91 L CB -1.328 40.652 42.059 -0.132 0.000 0.901 91 L HN 0.924 nan 8.230 nan 0.000 0.433 92 H N -0.960 118.377 119.070 0.444 0.000 2.422 92 H HA -0.191 4.365 4.556 -0.001 0.000 0.298 92 H C 2.136 177.619 175.328 0.258 0.000 1.098 92 H CA 1.366 57.639 56.048 0.374 0.000 1.315 92 H CB 0.253 30.183 29.762 0.280 0.000 1.382 92 H HN 0.520 nan 8.280 nan 0.000 0.523 93 E N 0.198 120.645 120.200 0.412 0.000 2.077 93 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 93 E C 1.795 178.586 176.600 0.318 0.000 0.989 93 E CA 1.037 57.651 56.400 0.357 0.000 0.800 93 E CB -0.079 29.869 29.700 0.414 0.000 0.746 93 E HN 0.416 nan 8.360 nan 0.000 0.452 94 F N 1.118 121.152 119.950 0.140 0.000 2.113 94 F HA -0.111 4.416 4.527 -0.001 0.000 0.297 94 F C 1.915 177.601 175.800 -0.189 0.000 1.103 94 F CA 1.380 59.200 58.000 -0.299 0.000 1.248 94 F CB -0.218 38.436 39.000 -0.577 0.000 0.999 94 F HN -0.014 nan 8.300 nan 0.000 0.475 95 I N 0.593 121.108 120.570 -0.091 0.000 2.226 95 I HA -0.347 3.823 4.170 -0.001 0.000 0.245 95 I C 2.014 178.023 176.117 -0.180 0.000 1.100 95 I CA 1.259 62.474 61.300 -0.141 0.000 1.374 95 I CB -0.671 37.472 38.000 0.238 0.000 1.057 95 I HN 0.205 nan 8.210 nan 0.000 0.413 96 N N 0.547 119.222 118.700 -0.043 0.000 2.120 96 N HA -0.162 4.578 4.740 -0.001 0.000 0.188 96 N C 1.791 177.247 175.510 -0.090 0.000 1.024 96 N CA 1.097 54.126 53.050 -0.036 0.000 0.852 96 N CB -0.242 38.267 38.487 0.037 0.000 1.003 96 N HN 0.317 nan 8.380 nan 0.000 0.424 97 E N 0.955 121.075 120.200 -0.133 0.000 2.106 97 E HA -0.035 4.314 4.350 -0.001 0.000 0.192 97 E C 1.868 178.328 176.600 -0.234 0.000 0.984 97 E CA 0.710 57.034 56.400 -0.126 0.000 0.806 97 E CB -0.285 29.381 29.700 -0.058 0.000 0.750 97 E HN 0.319 nan 8.360 nan 0.000 0.458 98 A N 1.496 124.010 122.820 -0.509 0.000 1.898 98 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 98 A C 2.098 179.569 177.584 -0.189 0.000 1.181 98 A CA 1.501 53.259 52.037 -0.465 0.000 0.620 98 A CB -0.306 18.235 19.000 -0.765 0.000 0.819 98 A HN 0.111 nan 8.150 nan 0.000 0.442 99 K N -0.685 119.601 120.400 -0.191 0.000 2.032 99 K HA -0.169 4.151 4.320 -0.001 0.000 0.209 99 K C 2.373 178.930 176.600 -0.072 0.000 1.048 99 K CA 1.511 57.724 56.287 -0.123 0.000 0.927 99 K CB -0.170 32.267 32.500 -0.106 0.000 0.712 99 K HN 0.419 nan 8.250 nan 0.000 0.441 100 Q N 0.034 119.807 119.800 -0.044 0.000 2.050 100 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 100 Q C 2.041 178.046 176.000 0.008 0.000 0.980 100 Q CA 1.370 57.166 55.803 -0.013 0.000 0.840 100 Q CB -0.450 28.297 28.738 0.014 0.000 0.898 100 Q HN 0.293 nan 8.270 nan 0.000 0.424 101 F N 1.215 121.107 119.950 -0.096 0.000 2.126 101 F HA -0.174 4.352 4.527 -0.001 0.000 0.299 101 F C 2.017 177.773 175.800 -0.074 0.000 1.096 101 F CA 1.101 59.057 58.000 -0.073 0.000 1.255 101 F CB -0.203 38.748 39.000 -0.081 0.000 0.997 101 F HN -0.022 nan 8.300 nan 0.000 0.479 102 L N -0.003 121.171 121.223 -0.083 0.000 2.156 102 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 102 L C 2.499 179.260 176.870 -0.182 0.000 1.095 102 L CA 1.419 56.164 54.840 -0.158 0.000 0.770 102 L CB -0.648 41.365 42.059 -0.078 0.000 0.914 102 L HN 0.121 nan 8.230 nan 0.000 0.439 103 K N 0.114 120.429 120.400 -0.142 0.000 2.062 103 K HA -0.162 4.158 4.320 -0.001 0.000 0.205 103 K C 1.515 178.027 176.600 -0.148 0.000 1.051 103 K CA 1.483 57.697 56.287 -0.121 0.000 0.941 103 K CB 0.113 32.562 32.500 -0.085 0.000 0.719 103 K HN 0.203 nan 8.250 nan 0.000 0.440 104 D N 0.631 120.920 120.400 -0.185 0.000 2.183 104 D HA -0.068 4.571 4.640 -0.001 0.000 0.203 104 D C 0.035 176.172 176.300 -0.271 0.000 0.969 104 D CA 0.868 54.750 54.000 -0.197 0.000 0.842 104 D CB 0.063 40.756 40.800 -0.179 0.000 0.957 104 D HN 0.203 nan 8.370 nan 0.000 0.484 105 N N 0.974 119.425 118.700 -0.415 0.000 2.790 105 N HA 0.116 4.855 4.740 -0.001 0.000 0.256 105 N C -2.130 173.185 175.510 -0.326 0.000 1.409 105 N CA -0.915 51.879 53.050 -0.427 0.000 0.799 105 N CB 2.215 40.264 38.487 -0.730 0.000 1.170 105 N HN 0.045 nan 8.380 nan 0.000 0.507 106 P HA -0.105 nan 4.420 nan 0.000 0.228 106 P C 1.150 178.372 177.300 -0.129 0.000 1.151 106 P CA 0.929 63.939 63.100 -0.150 0.000 0.770 106 P CB 0.337 31.969 31.700 -0.114 0.000 0.786 107 S N -2.087 113.527 115.700 -0.144 0.000 2.461 107 S HA -0.003 4.467 4.470 -0.001 0.000 0.228 107 S C 0.978 175.492 174.600 -0.143 0.000 1.005 107 S CA 0.119 58.245 58.200 -0.124 0.000 0.942 107 S CB -0.465 62.664 63.200 -0.118 0.000 0.776 107 S HN 0.070 nan 8.310 nan 0.000 0.514 108 E N 1.117 121.218 120.200 -0.164 0.000 2.322 108 E HA 0.551 4.900 4.350 -0.001 0.000 0.257 108 E C -0.361 176.199 176.600 -0.067 0.000 1.155 108 E CA -0.183 56.131 56.400 -0.143 0.000 0.936 108 E CB 0.976 30.638 29.700 -0.063 0.000 1.130 108 E HN 0.191 nan 8.360 nan 0.000 0.465 109 T N -0.076 114.460 114.554 -0.030 0.000 2.903 109 T HA 0.546 4.895 4.350 -0.001 0.000 0.299 109 T C -1.302 173.454 174.700 0.093 0.000 1.093 109 T CA -0.711 61.402 62.100 0.022 0.000 1.002 109 T CB 0.719 69.596 68.868 0.014 0.000 1.127 109 T HN 0.182 nan 8.240 nan 0.000 0.488 110 I N 4.336 124.980 120.570 0.122 0.000 2.418 110 I HA 0.444 4.613 4.170 -0.001 0.000 0.287 110 I C -0.311 175.952 176.117 0.243 0.000 1.008 110 I CA -0.806 60.618 61.300 0.208 0.000 1.104 110 I CB 1.609 39.696 38.000 0.146 0.000 1.264 110 I HN 0.658 nan 8.210 nan 0.000 0.438 111 I N 6.609 127.343 120.570 0.272 0.000 2.304 111 I HA 0.349 4.518 4.170 -0.001 0.000 0.291 111 I C 0.159 176.495 176.117 0.365 0.000 1.018 111 I CA -0.196 61.266 61.300 0.269 0.000 1.260 111 I CB 1.230 39.279 38.000 0.082 0.000 1.390 111 I HN 0.451 nan 8.210 nan 0.000 0.475 112 M N 6.580 126.420 119.600 0.400 0.000 2.044 112 M HA 0.288 4.767 4.480 -0.001 0.000 0.333 112 M C -0.332 176.134 176.300 0.277 0.000 1.004 112 M CA -0.217 55.296 55.300 0.355 0.000 0.954 112 M CB 1.222 34.099 32.600 0.461 0.000 1.468 112 M HN 0.574 nan 8.290 nan 0.000 0.414 113 S N 5.581 121.402 115.700 0.201 0.000 2.523 113 S HA 0.488 4.957 4.470 -0.001 0.000 0.275 113 S C -0.852 173.787 174.600 0.065 0.000 1.281 113 S CA -0.619 57.682 58.200 0.168 0.000 1.050 113 S CB 0.511 63.825 63.200 0.190 0.000 0.937 113 S HN 0.827 nan 8.310 nan 0.000 0.492 114 L N 5.181 126.434 121.223 0.050 0.000 2.356 114 L HA 0.614 4.954 4.340 -0.001 0.000 0.277 114 L C -0.622 176.278 176.870 0.051 0.000 0.996 114 L CA -0.524 54.313 54.840 -0.005 0.000 0.822 114 L CB 1.649 43.617 42.059 -0.151 0.000 1.256 114 L HN 0.726 nan 8.230 nan 0.000 0.413 115 K N 4.183 124.558 120.400 -0.042 0.000 2.422 115 K HA 0.320 4.640 4.320 -0.001 0.000 0.251 115 K C -0.994 175.416 176.600 -0.316 0.000 0.933 115 K CA -0.823 55.367 56.287 -0.163 0.000 0.798 115 K CB 2.255 34.615 32.500 -0.233 0.000 1.238 115 K HN 0.462 nan 8.250 nan 0.000 0.428 116 K N 2.877 122.888 120.400 -0.647 0.000 2.338 116 K HA -0.009 4.310 4.320 -0.001 0.000 0.290 116 K C 0.305 176.645 176.600 -0.433 0.000 1.069 116 K CA 0.164 55.875 56.287 -0.961 0.000 0.941 116 K CB 0.955 32.707 32.500 -1.247 0.000 1.023 116 K HN 0.573 nan 8.250 nan 0.000 0.477 117 E N 3.884 123.933 120.200 -0.252 0.000 2.318 117 E HA -0.014 4.335 4.350 -0.001 0.000 0.193 117 E C -1.116 175.481 176.600 -0.006 0.000 0.998 117 E CA 0.683 57.015 56.400 -0.114 0.000 0.859 117 E CB 0.168 29.853 29.700 -0.024 0.000 0.812 117 E HN 0.568 nan 8.360 nan 0.000 0.492 118 Y N -0.146 120.010 120.300 -0.239 0.000 2.592 118 Y HA 0.217 4.767 4.550 -0.001 0.000 0.334 118 Y C -1.220 174.554 175.900 -0.211 0.000 1.136 118 Y CA -1.648 56.323 58.100 -0.215 0.000 1.042 118 Y CB 1.078 39.396 38.460 -0.237 0.000 1.325 118 Y HN -0.071 nan 8.280 nan 0.000 0.457 119 E N 3.152 122.919 120.200 -0.721 0.000 2.568 119 E HA -0.047 4.302 4.350 -0.001 0.000 0.262 119 E C -0.764 175.654 176.600 -0.304 0.000 0.961 119 E CA -0.067 56.025 56.400 -0.513 0.000 0.945 119 E CB 0.443 29.772 29.700 -0.620 0.000 0.924 119 E HN 0.479 nan 8.360 nan 0.000 0.467 120 D N 3.962 124.259 120.400 -0.173 0.000 2.423 120 D HA -0.006 4.634 4.640 -0.001 0.000 0.238 120 D C 0.434 176.685 176.300 -0.083 0.000 1.142 120 D CA 0.569 54.519 54.000 -0.083 0.000 0.884 120 D CB 0.466 41.241 40.800 -0.040 0.000 1.199 120 D HN 0.456 nan 8.370 nan 0.000 0.438 121 M N 1.134 120.705 119.600 -0.048 0.000 2.226 121 M HA 0.057 4.536 4.480 -0.001 0.000 0.324 121 M C 0.798 177.079 176.300 -0.032 0.000 1.112 121 M CA -0.219 55.062 55.300 -0.033 0.000 1.176 121 M CB 0.627 33.214 32.600 -0.023 0.000 1.430 121 M HN -0.086 nan 8.290 nan 0.000 0.462 122 K N 1.039 121.422 120.400 -0.027 0.000 2.270 122 K HA 0.314 4.633 4.320 -0.001 0.000 0.276 122 K C 0.808 177.398 176.600 -0.017 0.000 1.023 122 K CA 0.534 56.806 56.287 -0.024 0.000 0.955 122 K CB 0.650 33.137 32.500 -0.022 0.000 0.975 122 K HN 0.988 nan 8.250 nan 0.000 0.471 123 G N 0.350 109.142 108.800 -0.014 0.000 2.201 123 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.212 123 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.212 123 G C 0.239 175.134 174.900 -0.008 0.000 0.994 123 G CA -0.013 45.081 45.100 -0.010 0.000 0.644 123 G HN 0.817 nan 8.290 nan 0.000 0.508 124 A N 0.393 123.207 122.820 -0.009 0.000 2.425 124 A HA 0.636 4.955 4.320 -0.001 0.000 0.249 124 A C 1.068 178.650 177.584 -0.004 0.000 1.084 124 A CA 0.899 52.932 52.037 -0.006 0.000 0.781 124 A CB 0.259 19.255 19.000 -0.006 0.000 1.019 124 A HN 0.436 nan 8.150 nan 0.000 0.490 125 E N 1.309 121.508 120.200 -0.002 0.000 2.358 125 E HA 0.093 4.442 4.350 -0.001 0.000 0.195 125 E C 1.030 177.629 176.600 -0.000 0.000 1.010 125 E CA 0.719 57.118 56.400 -0.001 0.000 0.856 125 E CB 0.201 29.901 29.700 -0.001 0.000 0.795 125 E HN 0.801 nan 8.360 nan 0.000 0.504 126 G N 0.353 109.153 108.800 0.000 0.000 3.058 126 G HA2 0.348 4.307 3.960 -0.001 0.000 0.282 126 G HA3 0.348 4.307 3.960 -0.001 0.000 0.282 126 G C -0.735 174.169 174.900 0.007 0.000 1.248 126 G CA -0.206 44.896 45.100 0.003 0.000 0.822 126 G HN 0.138 nan 8.290 nan 0.000 0.579 127 S N -1.280 114.429 115.700 0.016 0.000 2.745 127 S HA 0.511 4.980 4.470 -0.001 0.000 0.292 127 S C 1.021 175.648 174.600 0.045 0.000 1.133 127 S CA -0.263 57.960 58.200 0.038 0.000 0.998 127 S CB 1.430 64.660 63.200 0.050 0.000 1.087 127 S HN 0.687 nan 8.310 nan 0.000 0.551 128 F N 1.945 121.840 119.950 -0.091 0.000 2.095 128 F HA -0.116 4.411 4.527 -0.001 0.000 0.298 128 F C 2.710 178.396 175.800 -0.190 0.000 1.104 128 F CA 2.388 60.295 58.000 -0.155 0.000 1.232 128 F CB -0.692 38.186 39.000 -0.205 0.000 0.987 128 F HN 0.754 nan 8.300 nan 0.000 0.475 129 S N -0.434 115.308 115.700 0.069 0.000 2.368 129 S HA -0.193 4.277 4.470 -0.001 0.000 0.224 129 S C 2.218 176.822 174.600 0.006 0.000 1.029 129 S CA 1.179 59.378 58.200 -0.001 0.000 0.988 129 S CB -1.298 62.024 63.200 0.203 0.000 0.838 129 S HN 0.535 nan 8.310 nan 0.000 0.462 130 S N 1.159 116.870 115.700 0.018 0.000 2.423 130 S HA -0.064 4.406 4.470 -0.001 0.000 0.231 130 S C 1.790 176.382 174.600 -0.013 0.000 1.014 130 S CA 1.305 59.513 58.200 0.012 0.000 0.965 130 S CB -1.269 61.942 63.200 0.019 0.000 0.785 130 S HN 0.587 nan 8.310 nan 0.000 0.495 131 T N 1.427 115.956 114.554 -0.043 0.000 2.937 131 T HA 0.153 4.503 4.350 -0.001 0.000 0.260 131 T C 1.229 175.933 174.700 0.007 0.000 1.051 131 T CA 0.916 62.999 62.100 -0.028 0.000 1.141 131 T CB -0.468 68.369 68.868 -0.051 0.000 0.879 131 T HN 0.473 nan 8.240 nan 0.000 0.459 132 F N 2.508 122.287 119.950 -0.286 0.000 2.134 132 F HA -0.045 4.481 4.527 -0.001 0.000 0.299 132 F C 2.118 177.887 175.800 -0.052 0.000 1.097 132 F CA 1.288 59.098 58.000 -0.317 0.000 1.264 132 F CB -0.336 38.232 39.000 -0.720 0.000 1.001 132 F HN 0.163 nan 8.300 nan 0.000 0.479 133 E N 0.188 120.245 120.200 -0.238 0.000 2.072 133 E HA -0.244 4.106 4.350 -0.001 0.000 0.191 133 E C 2.160 178.706 176.600 -0.090 0.000 0.985 133 E CA 1.434 57.720 56.400 -0.191 0.000 0.801 133 E CB -0.293 29.393 29.700 -0.023 0.000 0.750 133 E HN 0.420 nan 8.360 nan 0.000 0.452 134 K N 0.576 120.946 120.400 -0.050 0.000 2.062 134 K HA -0.062 4.257 4.320 -0.001 0.000 0.205 134 K C 1.352 177.920 176.600 -0.053 0.000 1.051 134 K CA 1.100 57.368 56.287 -0.031 0.000 0.941 134 K CB 0.243 32.734 32.500 -0.016 0.000 0.719 134 K HN -0.026 nan 8.250 nan 0.000 0.440 135 N N -0.861 117.806 118.700 -0.055 0.000 2.236 135 N HA 0.044 4.784 4.740 -0.001 0.000 0.196 135 N C 0.130 175.412 175.510 -0.381 0.000 1.114 135 N CA 0.496 53.440 53.050 -0.177 0.000 0.859 135 N CB 0.542 38.907 38.487 -0.203 0.000 0.982 135 N HN 0.256 nan 8.380 nan 0.000 0.493 136 Y N -1.876 118.305 120.300 -0.198 0.000 3.012 136 Y HA 0.207 4.756 4.550 -0.001 0.000 0.236 136 Y C 1.470 177.229 175.900 -0.236 0.000 1.017 136 Y CA -0.612 57.379 58.100 -0.182 0.000 1.364 136 Y CB -0.456 37.806 38.460 -0.331 0.000 1.491 136 Y HN -0.182 nan 8.280 nan 0.000 0.435 137 F N 1.675 121.179 119.950 -0.742 0.000 2.202 137 F HA -0.190 4.336 4.527 -0.001 0.000 0.301 137 F C 2.320 178.009 175.800 -0.184 0.000 1.082 137 F CA 1.423 58.961 58.000 -0.769 0.000 1.313 137 F CB -0.399 38.079 39.000 -0.870 0.000 1.024 137 F HN -0.062 nan 8.300 nan 0.000 0.495 138 V N -2.063 117.796 119.914 -0.091 0.000 2.568 138 V HA -0.233 3.887 4.120 -0.001 0.000 0.253 138 V C 1.111 177.169 176.094 -0.060 0.000 1.072 138 V CA 1.408 63.661 62.300 -0.079 0.000 1.084 138 V CB -1.123 30.677 31.823 -0.038 0.000 0.676 138 V HN 0.250 nan 8.190 nan 0.000 0.469 139 D N 1.816 122.231 120.400 0.026 0.000 2.531 139 D HA 0.029 4.669 4.640 -0.001 0.000 0.239 139 D C -1.494 174.820 176.300 0.023 0.000 1.144 139 D CA -1.160 52.877 54.000 0.062 0.000 0.869 139 D CB 1.670 42.570 40.800 0.166 0.000 1.160 139 D HN 0.187 nan 8.370 nan 0.000 0.484 140 P HA -0.125 nan 4.420 nan 0.000 0.223 140 P C 1.436 178.697 177.300 -0.066 0.000 1.144 140 P CA 0.343 63.412 63.100 -0.051 0.000 0.783 140 P CB 0.159 31.831 31.700 -0.046 0.000 0.771 141 I N -1.908 118.607 120.570 -0.092 0.000 2.454 141 I HA -0.109 4.060 4.170 -0.001 0.000 0.254 141 I C 0.497 176.463 176.117 -0.252 0.000 1.156 141 I CA 0.703 61.888 61.300 -0.191 0.000 1.433 141 I CB -0.510 37.322 38.000 -0.280 0.000 1.082 141 I HN -0.261 nan 8.210 nan 0.000 0.432 142 F N 0.869 120.755 119.950 -0.107 0.000 2.420 142 F HA 0.278 4.804 4.527 -0.001 0.000 0.352 142 F C 0.261 175.958 175.800 -0.172 0.000 1.108 142 F CA -0.801 57.123 58.000 -0.127 0.000 1.162 142 F CB 0.466 39.253 39.000 -0.354 0.000 1.118 142 F HN -0.187 nan 8.300 nan 0.000 0.510 143 L N 5.474 126.785 121.223 0.145 0.000 2.490 143 L HA 0.101 4.441 4.340 -0.001 0.000 0.274 143 L C 0.708 177.639 176.870 0.102 0.000 1.201 143 L CA 0.320 55.217 54.840 0.094 0.000 0.869 143 L CB 0.360 42.488 42.059 0.116 0.000 1.123 143 L HN 0.473 nan 8.230 nan 0.000 0.484 144 K N 2.542 122.971 120.400 0.048 0.000 2.358 144 K HA 0.199 4.519 4.320 -0.001 0.000 0.200 144 K C 0.245 176.911 176.600 0.110 0.000 1.030 144 K CA 0.401 56.736 56.287 0.080 0.000 1.097 144 K CB -0.169 32.335 32.500 0.007 0.000 0.862 144 K HN 0.830 nan 8.250 nan 0.000 0.534 145 T N -1.951 112.653 114.554 0.083 0.000 2.936 145 T HA 0.526 4.875 4.350 -0.001 0.000 0.282 145 T C 0.426 175.155 174.700 0.048 0.000 1.003 145 T CA -0.718 61.420 62.100 0.062 0.000 1.005 145 T CB 2.277 71.169 68.868 0.041 0.000 1.097 145 T HN -0.015 nan 8.240 nan 0.000 0.532 146 E N -0.194 120.025 120.200 0.032 0.000 4.087 146 E HA 0.623 4.973 4.350 -0.001 0.000 0.195 146 E C 0.714 177.315 176.600 0.001 0.000 0.963 146 E CA -0.931 55.469 56.400 0.000 0.000 1.167 146 E CB -0.149 29.573 29.700 0.037 0.000 1.838 146 E HN 1.066 nan 8.360 nan 0.000 0.390 147 G N 1.666 110.483 108.800 0.028 0.000 2.598 147 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.244 147 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.244 147 G C -0.394 174.547 174.900 0.070 0.000 1.302 147 G CA 0.149 45.278 45.100 0.048 0.000 0.903 147 G HN 0.557 nan 8.290 nan 0.000 0.575 148 N N 0.633 119.385 118.700 0.086 0.000 3.124 148 N HA 0.304 5.044 4.740 -0.001 0.000 0.284 148 N C 0.905 176.496 175.510 0.135 0.000 1.209 148 N CA -0.517 52.615 53.050 0.136 0.000 1.149 148 N CB -0.472 38.077 38.487 0.102 0.000 1.434 148 N HN 0.517 nan 8.380 nan 0.000 0.529 149 I N 2.275 122.910 120.570 0.108 0.000 3.114 149 I HA -0.243 3.926 4.170 -0.001 0.000 0.320 149 I C 0.529 176.738 176.117 0.153 0.000 1.230 149 I CA 0.935 62.285 61.300 0.083 0.000 1.440 149 I CB 0.027 38.013 38.000 -0.023 0.000 1.334 149 I HN 0.300 nan 8.210 nan 0.000 0.532 150 K N 5.388 125.853 120.400 0.110 0.000 2.098 150 K HA 0.204 4.524 4.320 -0.001 0.000 0.258 150 K C 0.741 177.401 176.600 0.101 0.000 0.973 150 K CA -0.877 55.477 56.287 0.111 0.000 0.898 150 K CB 1.498 34.046 32.500 0.080 0.000 1.057 150 K HN 0.375 nan 8.250 nan 0.000 0.447 151 L N 2.641 123.924 121.223 0.100 0.000 2.042 151 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 151 L C 1.906 178.798 176.870 0.037 0.000 1.076 151 L CA 2.291 57.172 54.840 0.069 0.000 0.749 151 L CB -0.983 41.110 42.059 0.058 0.000 0.893 151 L HN 0.954 nan 8.230 nan 0.000 0.432 152 G N -1.046 107.775 108.800 0.036 0.000 2.469 152 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.219 152 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.219 152 G C 1.252 176.162 174.900 0.017 0.000 1.150 152 G CA 0.982 46.094 45.100 0.020 0.000 0.763 152 G HN 0.489 nan 8.290 nan 0.000 0.561 153 D N 0.592 121.009 120.400 0.028 0.000 2.317 153 D HA 0.107 4.746 4.640 -0.001 0.000 0.211 153 D C 2.510 178.824 176.300 0.024 0.000 0.966 153 D CA 0.894 54.909 54.000 0.024 0.000 0.876 153 D CB 0.034 40.852 40.800 0.031 0.000 0.927 153 D HN 0.378 nan 8.370 nan 0.000 0.519 154 A N 0.591 123.430 122.820 0.032 0.000 2.095 154 A HA 0.041 4.361 4.320 -0.001 0.000 0.212 154 A C 1.120 178.710 177.584 0.009 0.000 1.162 154 A CA -0.122 51.937 52.037 0.035 0.000 0.753 154 A CB 0.019 19.058 19.000 0.064 0.000 0.840 154 A HN 0.024 nan 8.150 nan 0.000 0.468 155 R N -0.465 120.030 120.500 -0.008 0.000 2.566 155 R HA 0.242 4.582 4.340 -0.001 0.000 0.273 155 R C 1.258 177.534 176.300 -0.040 0.000 0.981 155 R CA 0.820 56.900 56.100 -0.034 0.000 1.091 155 R CB -0.141 30.134 30.300 -0.042 0.000 0.924 155 R HN 0.711 nan 8.270 nan 0.000 0.411 156 G N 1.789 110.556 108.800 -0.055 0.000 2.168 156 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.263 156 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.263 156 G C -0.090 174.771 174.900 -0.065 0.000 0.977 156 G CA 0.698 45.758 45.100 -0.067 0.000 0.659 156 G HN 0.538 nan 8.290 nan 0.000 0.533 157 K N -0.866 119.506 120.400 -0.046 0.000 2.395 157 K HA 0.741 5.061 4.320 -0.001 0.000 0.245 157 K C -0.245 176.331 176.600 -0.041 0.000 1.017 157 K CA -1.128 55.123 56.287 -0.060 0.000 0.852 157 K CB 1.893 34.376 32.500 -0.027 0.000 1.311 157 K HN 0.095 nan 8.250 nan 0.000 0.452 158 I N 1.886 122.394 120.570 -0.103 0.000 2.331 158 I HA 0.196 4.366 4.170 -0.001 0.000 0.292 158 I C -0.570 175.666 176.117 0.199 0.000 0.998 158 I CA -0.993 60.290 61.300 -0.029 0.000 1.267 158 I CB 1.566 39.363 38.000 -0.339 0.000 1.386 158 I HN 0.123 nan 8.210 nan 0.000 0.476 159 V N 7.205 127.285 119.914 0.278 0.000 2.350 159 V HA 0.226 4.345 4.120 -0.001 0.000 0.276 159 V C -0.005 176.368 176.094 0.464 0.000 1.028 159 V CA -0.651 61.853 62.300 0.340 0.000 0.860 159 V CB 1.442 33.429 31.823 0.273 0.000 0.990 159 V HN 0.416 nan 8.190 nan 0.000 0.453 160 L N 6.032 127.580 121.223 0.542 0.000 2.380 160 L HA 0.479 4.819 4.340 -0.001 0.000 0.273 160 L C -0.490 176.648 176.870 0.446 0.000 1.138 160 L CA 0.158 55.306 54.840 0.513 0.000 0.832 160 L CB 1.096 43.459 42.059 0.506 0.000 1.124 160 L HN 0.635 nan 8.230 nan 0.000 0.454 161 L N 5.425 126.888 121.223 0.400 0.000 2.366 161 L HA 0.434 4.774 4.340 -0.001 0.000 0.266 161 L C -0.572 176.409 176.870 0.185 0.000 1.010 161 L CA -0.255 54.828 54.840 0.404 0.000 0.879 161 L CB 0.545 42.867 42.059 0.439 0.000 1.228 161 L HN 0.560 nan 8.230 nan 0.000 0.439 162 K N 4.446 124.871 120.400 0.041 0.000 2.368 162 K HA 0.309 4.629 4.320 -0.001 0.000 0.282 162 K C 0.206 176.624 176.600 -0.304 0.000 1.035 162 K CA -0.008 56.112 56.287 -0.278 0.000 0.973 162 K CB 0.841 32.983 32.500 -0.596 0.000 0.957 162 K HN 0.524 nan 8.250 nan 0.000 0.474 163 R N 2.527 122.855 120.500 -0.286 0.000 2.659 163 R HA 0.107 4.447 4.340 -0.001 0.000 0.418 163 R C -0.946 175.217 176.300 -0.228 0.000 1.076 163 R CA -0.348 55.572 56.100 -0.299 0.000 1.093 163 R CB 0.379 30.477 30.300 -0.336 0.000 1.400 163 R HN 0.595 nan 8.270 nan 0.000 0.583 164 Y N -2.035 118.149 120.300 -0.192 0.000 2.576 164 Y HA 0.661 5.211 4.550 -0.001 0.000 0.346 164 Y C -0.185 175.654 175.900 -0.102 0.000 1.018 164 Y CA -1.553 56.433 58.100 -0.190 0.000 1.050 164 Y CB 0.905 39.256 38.460 -0.180 0.000 1.280 164 Y HN -0.086 nan 8.280 nan 0.000 0.474 165 S N -0.387 115.356 115.700 0.072 0.000 2.722 165 S HA 0.705 5.175 4.470 -0.001 0.000 0.292 165 S C 0.791 175.488 174.600 0.163 0.000 1.135 165 S CA -0.274 57.949 58.200 0.039 0.000 1.003 165 S CB 0.897 64.103 63.200 0.009 0.000 1.067 165 S HN 2.243 nan 8.310 nan 0.000 0.546 166 G N 0.055 108.914 108.800 0.098 0.000 2.175 166 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.244 166 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.244 166 G C 0.243 175.229 174.900 0.143 0.000 0.982 166 G CA 0.132 45.304 45.100 0.119 0.000 0.641 166 G HN 1.388 nan 8.290 nan 0.000 0.527 167 S N 0.084 115.875 115.700 0.152 0.000 2.558 167 S HA 0.293 4.763 4.470 -0.001 0.000 0.293 167 S C 1.070 175.718 174.600 0.079 0.000 1.292 167 S CA 0.895 59.179 58.200 0.142 0.000 1.063 167 S CB 0.457 63.667 63.200 0.018 0.000 0.831 167 S HN 0.412 nan 8.310 nan 0.000 0.499 168 N N 2.119 120.866 118.700 0.077 0.000 2.184 168 N HA 0.168 4.908 4.740 -0.001 0.000 0.234 168 N C -1.181 174.372 175.510 0.072 0.000 1.282 168 N CA -0.057 53.031 53.050 0.064 0.000 0.877 168 N CB 0.509 39.033 38.487 0.061 0.000 1.184 168 N HN 0.589 nan 8.380 nan 0.000 0.510 169 E N 0.156 120.400 120.200 0.074 0.000 2.266 169 E HA 0.351 4.701 4.350 -0.001 0.000 0.268 169 E C -0.702 175.991 176.600 0.154 0.000 0.879 169 E CA -0.457 56.026 56.400 0.139 0.000 0.762 169 E CB 2.105 31.946 29.700 0.235 0.000 1.199 169 E HN -0.098 nan 8.360 nan 0.000 0.422 170 S N 0.264 116.083 115.700 0.199 0.000 2.580 170 S HA 0.743 5.213 4.470 -0.001 0.000 0.274 170 S C 0.167 174.962 174.600 0.325 0.000 1.329 170 S CA 0.017 58.331 58.200 0.190 0.000 1.036 170 S CB 1.097 64.378 63.200 0.135 0.000 0.919 170 S HN 0.701 nan 8.310 nan 0.000 0.515 171 G N 0.337 109.299 108.800 0.271 0.000 2.462 171 G HA2 0.519 4.479 3.960 -0.001 0.000 0.424 171 G HA3 0.519 4.479 3.960 -0.001 0.000 0.424 171 G C -0.102 174.978 174.900 0.299 0.000 1.573 171 G CA -0.141 45.181 45.100 0.371 0.000 0.913 171 G HN 1.409 nan 8.290 nan 0.000 0.672 172 G N 0.643 109.544 108.800 0.167 0.000 2.512 172 G HA2 0.114 4.073 3.960 -0.001 0.000 0.240 172 G HA3 0.114 4.073 3.960 -0.001 0.000 0.240 172 G C -0.388 174.462 174.900 -0.083 0.000 1.246 172 G CA 0.265 45.397 45.100 0.053 0.000 0.919 172 G HN 1.735 nan 8.290 nan 0.000 0.577 173 Y N 2.101 122.541 120.300 0.233 0.000 2.335 173 Y HA 0.458 5.008 4.550 -0.001 0.000 0.339 173 Y C 1.125 177.123 175.900 0.164 0.000 0.987 173 Y CA -0.866 57.367 58.100 0.222 0.000 1.140 173 Y CB 0.999 39.638 38.460 0.299 0.000 1.173 173 Y HN 0.483 nan 8.280 nan 0.000 0.486 174 N N 1.951 120.823 118.700 0.288 0.000 2.381 174 N HA -0.095 4.644 4.740 -0.001 0.000 0.241 174 N C -0.163 175.446 175.510 0.165 0.000 1.279 174 N CA 0.028 53.178 53.050 0.168 0.000 0.896 174 N CB 0.437 39.017 38.487 0.156 0.000 1.118 174 N HN 0.686 nan 8.380 nan 0.000 0.438 175 N N 0.189 118.878 118.700 -0.018 0.000 2.508 175 N HA 0.217 4.957 4.740 -0.001 0.000 0.264 175 N C -1.254 174.292 175.510 0.060 0.000 1.216 175 N CA 0.047 53.014 53.050 -0.139 0.000 0.943 175 N CB 0.249 38.596 38.487 -0.233 0.000 1.113 175 N HN 0.372 nan 8.380 nan 0.000 0.447 176 F N 0.492 120.520 119.950 0.130 0.000 2.662 176 F HA 0.400 4.927 4.527 -0.001 0.000 0.312 176 F C -1.159 174.765 175.800 0.206 0.000 1.113 176 F CA -1.554 56.536 58.000 0.151 0.000 0.951 176 F CB 0.247 39.331 39.000 0.141 0.000 1.344 176 F HN 0.339 nan 8.300 nan 0.000 0.462 177 Y N 2.952 123.446 120.300 0.322 0.000 2.650 177 Y HA 0.120 4.670 4.550 -0.001 0.000 0.331 177 Y C -0.837 175.183 175.900 0.201 0.000 1.165 177 Y CA -0.977 57.221 58.100 0.163 0.000 1.473 177 Y CB 0.401 38.898 38.460 0.061 0.000 1.224 177 Y HN 0.718 nan 8.280 nan 0.000 0.533 178 W N 11.681 132.673 121.300 -0.513 0.000 2.453 178 W HA 0.352 5.012 4.660 -0.001 0.000 0.298 178 W C -2.616 173.333 176.519 -0.950 0.000 0.983 178 W CA -2.814 54.100 57.345 -0.719 0.000 1.600 178 W CB 0.695 30.025 29.460 -0.216 0.000 1.430 178 W HN 0.557 nan 8.180 nan 0.000 0.422 179 P HA -0.086 nan 4.420 nan 0.000 0.266 179 P C -0.297 176.947 177.300 -0.094 0.000 1.193 179 P CA 0.447 63.156 63.100 -0.651 0.000 0.770 179 P CB 1.258 32.554 31.700 -0.673 0.000 0.836 180 D N 1.924 122.357 120.400 0.055 0.000 2.348 180 D HA 0.030 4.670 4.640 -0.001 0.000 0.253 180 D C 0.513 176.924 176.300 0.186 0.000 1.161 180 D CA 0.058 54.178 54.000 0.199 0.000 0.876 180 D CB -0.276 40.627 40.800 0.171 0.000 1.160 180 D HN 0.385 nan 8.370 nan 0.000 0.459 181 N N 2.214 121.092 118.700 0.297 0.000 2.688 181 N HA -0.230 4.509 4.740 -0.001 0.000 0.258 181 N C -1.452 174.083 175.510 0.041 0.000 1.016 181 N CA 1.278 54.331 53.050 0.005 0.000 0.747 181 N CB -0.553 37.720 38.487 -0.357 0.000 0.895 181 N HN 0.636 nan 8.380 nan 0.000 0.543 182 E N -1.055 119.239 120.200 0.156 0.000 2.454 182 E HA 0.408 4.758 4.350 -0.001 0.000 0.279 182 E C -1.004 175.712 176.600 0.194 0.000 1.029 182 E CA -0.889 55.599 56.400 0.147 0.000 0.831 182 E CB 1.278 31.066 29.700 0.148 0.000 1.405 182 E HN 0.081 nan 8.360 nan 0.000 0.463 183 T N 1.698 116.322 114.554 0.116 0.000 2.770 183 T HA 0.576 4.925 4.350 -0.001 0.000 0.283 183 T C -1.098 173.639 174.700 0.061 0.000 0.988 183 T CA -0.475 61.625 62.100 0.000 0.000 0.957 183 T CB -0.095 68.758 68.868 -0.025 0.000 0.930 183 T HN 0.352 nan 8.240 nan 0.000 0.443 184 F N 0.012 119.890 119.950 -0.120 0.000 2.664 184 F HA 0.882 5.409 4.527 -0.001 0.000 0.317 184 F C -0.593 175.110 175.800 -0.162 0.000 1.108 184 F CA -1.084 56.836 58.000 -0.134 0.000 0.957 184 F CB 1.259 40.153 39.000 -0.178 0.000 1.365 184 F HN 0.258 nan 8.300 nan 0.000 0.475 185 T N 0.593 115.182 114.554 0.058 0.000 2.893 185 T HA 0.666 5.016 4.350 -0.001 0.000 0.293 185 T C -0.772 173.918 174.700 -0.017 0.000 1.027 185 T CA -0.480 61.570 62.100 -0.083 0.000 0.988 185 T CB 1.899 70.727 68.868 -0.067 0.000 1.043 185 T HN 1.042 nan 8.240 nan 0.000 0.461 186 T N 0.739 115.195 114.554 -0.162 0.000 2.627 186 T HA 0.757 5.106 4.350 -0.001 0.000 0.294 186 T C -1.351 173.175 174.700 -0.290 0.000 1.230 186 T CA -0.186 61.824 62.100 -0.151 0.000 1.084 186 T CB 1.095 69.919 68.868 -0.074 0.000 1.693 186 T HN 0.889 nan 8.240 nan 0.000 0.465 187 T N -0.815 113.587 114.554 -0.253 0.000 2.906 187 T HA 0.822 5.172 4.350 -0.001 0.000 0.295 187 T C -0.175 174.394 174.700 -0.217 0.000 1.075 187 T CA -0.481 61.471 62.100 -0.247 0.000 1.005 187 T CB 1.400 70.191 68.868 -0.130 0.000 1.136 187 T HN 0.436 nan 8.240 nan 0.000 0.498 188 V N 0.201 120.029 119.914 -0.142 0.000 6.561 188 V HA 0.350 4.470 4.120 -0.001 0.000 0.157 188 V C 0.502 176.648 176.094 0.087 0.000 1.389 188 V CA -0.936 61.385 62.300 0.035 0.000 1.058 188 V CB -0.146 31.739 31.823 0.102 0.000 2.168 188 V HN 0.872 nan 8.190 nan 0.000 0.310 189 N N 2.614 121.395 118.700 0.135 0.000 2.921 189 N HA -0.049 4.690 4.740 -0.001 0.000 0.325 189 N C 1.275 176.822 175.510 0.061 0.000 1.194 189 N CA 0.990 54.108 53.050 0.112 0.000 1.184 189 N CB -0.853 37.716 38.487 0.137 0.000 1.433 189 N HN 0.799 nan 8.380 nan 0.000 0.539 190 Q N -0.453 119.371 119.800 0.040 0.000 2.093 190 Q HA -0.414 3.926 4.340 -0.001 0.000 0.159 190 Q C -0.243 175.757 176.000 -0.001 0.000 2.359 190 Q CA 2.652 58.466 55.803 0.019 0.000 0.974 190 Q CB -1.429 27.325 28.738 0.026 0.000 0.963 190 Q HN 0.605 nan 8.270 nan 0.000 0.735 191 N N -0.253 118.449 118.700 0.003 0.000 2.200 191 N HA 0.373 5.113 4.740 -0.001 0.000 0.224 191 N C -0.798 174.689 175.510 -0.039 0.000 1.179 191 N CA 0.309 53.351 53.050 -0.013 0.000 0.877 191 N CB 1.633 40.125 38.487 0.007 0.000 1.072 191 N HN 0.160 nan 8.380 nan 0.000 0.519 192 V N 1.152 121.030 119.914 -0.061 0.000 2.378 192 V HA 0.350 4.470 4.120 -0.001 0.000 0.288 192 V C -0.647 175.285 176.094 -0.270 0.000 1.016 192 V CA -0.921 61.303 62.300 -0.128 0.000 0.840 192 V CB 0.884 32.674 31.823 -0.056 0.000 0.994 192 V HN 0.206 nan 8.190 nan 0.000 0.431 193 N N 3.264 121.718 118.700 -0.411 0.000 2.472 193 N HA 0.551 5.290 4.740 -0.001 0.000 0.277 193 N C -0.759 174.194 175.510 -0.928 0.000 1.081 193 N CA -0.245 52.421 53.050 -0.640 0.000 0.973 193 N CB 1.771 39.814 38.487 -0.740 0.000 1.105 193 N HN 0.447 nan 8.380 nan 0.000 0.470 194 V N 1.421 120.873 119.914 -0.771 0.000 2.604 194 V HA 0.523 4.643 4.120 -0.001 0.000 0.305 194 V C -0.234 175.491 176.094 -0.615 0.000 1.043 194 V CA -0.596 61.259 62.300 -0.741 0.000 0.888 194 V CB 2.056 33.426 31.823 -0.756 0.000 0.995 194 V HN 0.656 nan 8.190 nan 0.000 0.429 195 T N 3.749 117.987 114.554 -0.526 0.000 2.840 195 T HA 0.635 4.985 4.350 -0.001 0.000 0.287 195 T C -0.709 173.705 174.700 -0.477 0.000 0.991 195 T CA -0.369 61.492 62.100 -0.398 0.000 0.964 195 T CB 1.572 70.378 68.868 -0.102 0.000 0.954 195 T HN 0.361 nan 8.240 nan 0.000 0.438 196 V N 3.777 123.199 119.914 -0.820 0.000 2.540 196 V HA 0.528 4.648 4.120 -0.001 0.000 0.302 196 V C -0.360 175.399 176.094 -0.558 0.000 1.035 196 V CA -0.859 60.974 62.300 -0.779 0.000 0.873 196 V CB 1.972 32.992 31.823 -1.338 0.000 0.992 196 V HN 0.702 nan 8.190 nan 0.000 0.428 197 Q N 3.431 123.134 119.800 -0.161 0.000 2.425 197 Q HA 0.332 4.672 4.340 -0.001 0.000 0.254 197 Q C -1.316 174.761 176.000 0.128 0.000 1.032 197 Q CA -0.129 55.656 55.803 -0.030 0.000 0.798 197 Q CB 1.351 30.095 28.738 0.010 0.000 1.210 197 Q HN 0.857 nan 8.270 nan 0.000 0.491 198 D N 3.535 123.995 120.400 0.101 0.000 2.938 198 D HA 0.167 4.806 4.640 -0.001 0.000 0.369 198 D C -0.870 175.538 176.300 0.180 0.000 1.301 198 D CA -0.195 53.887 54.000 0.136 0.000 0.805 198 D CB 0.271 41.184 40.800 0.189 0.000 1.161 198 D HN 0.284 nan 8.370 nan 0.000 0.474 199 K N 1.690 122.142 120.400 0.086 0.000 2.142 199 K HA 0.092 4.412 4.320 -0.001 0.000 0.250 199 K C 0.433 177.014 176.600 -0.032 0.000 1.148 199 K CA -0.428 55.852 56.287 -0.011 0.000 1.040 199 K CB 0.048 32.522 32.500 -0.044 0.000 1.569 199 K HN 0.420 nan 8.250 nan 0.000 0.361 200 Y N 1.333 121.624 120.300 -0.014 0.000 2.561 200 Y HA -0.008 4.542 4.550 -0.001 0.000 0.291 200 Y C 0.506 176.404 175.900 -0.003 0.000 1.141 200 Y CA 0.120 58.203 58.100 -0.028 0.000 1.303 200 Y CB -0.025 38.423 38.460 -0.020 0.000 1.015 200 Y HN 0.198 nan 8.280 nan 0.000 0.547 201 K N 0.657 120.795 120.400 -0.436 0.000 3.278 201 K HA 0.492 4.812 4.320 -0.001 0.000 0.200 201 K C -0.961 175.532 176.600 -0.177 0.000 1.107 201 K CA -0.266 55.872 56.287 -0.248 0.000 0.923 201 K CB 0.243 32.563 32.500 -0.299 0.000 0.787 201 K HN 0.145 nan 8.250 nan 0.000 0.481 202 V N -1.499 118.326 119.914 -0.147 0.000 3.096 202 V HA 0.474 4.593 4.120 -0.001 0.000 0.319 202 V C -0.195 175.853 176.094 -0.078 0.000 1.103 202 V CA -1.212 61.027 62.300 -0.102 0.000 1.016 202 V CB 1.104 32.865 31.823 -0.103 0.000 1.090 202 V HN 0.546 nan 8.190 nan 0.000 0.449 203 N N 0.076 118.754 118.700 -0.036 0.000 2.381 203 N HA 0.017 4.756 4.740 -0.001 0.000 0.241 203 N C 0.588 176.089 175.510 -0.016 0.000 1.279 203 N CA 0.321 53.377 53.050 0.011 0.000 0.896 203 N CB 0.069 38.582 38.487 0.043 0.000 1.118 203 N HN 0.874 nan 8.380 nan 0.000 0.438 204 Y N 0.332 120.574 120.300 -0.097 0.000 2.069 204 Y HA -0.335 4.215 4.550 -0.001 0.000 0.278 204 Y C 1.383 177.234 175.900 -0.082 0.000 1.175 204 Y CA 2.274 60.296 58.100 -0.129 0.000 1.134 204 Y CB -0.208 38.246 38.460 -0.010 0.000 0.965 204 Y HN 0.620 nan 8.280 nan 0.000 0.498 205 D N -0.174 120.258 120.400 0.054 0.000 2.117 205 D HA -0.202 4.438 4.640 -0.001 0.000 0.197 205 D C 2.036 178.266 176.300 -0.116 0.000 0.987 205 D CA 1.700 55.677 54.000 -0.037 0.000 0.829 205 D CB -0.411 40.420 40.800 0.052 0.000 0.961 205 D HN 0.508 nan 8.370 nan 0.000 0.460 206 E N 1.153 121.301 120.200 -0.086 0.000 2.110 206 E HA -0.210 4.140 4.350 -0.001 0.000 0.193 206 E C 1.835 178.356 176.600 -0.131 0.000 0.988 206 E CA 1.367 57.714 56.400 -0.088 0.000 0.804 206 E CB 0.007 29.669 29.700 -0.064 0.000 0.745 206 E HN -0.043 nan 8.360 nan 0.000 0.458 207 K N -0.177 120.107 120.400 -0.193 0.000 2.025 207 K HA -0.047 4.273 4.320 -0.001 0.000 0.207 207 K C 1.981 178.438 176.600 -0.238 0.000 1.049 207 K CA 1.598 57.754 56.287 -0.219 0.000 0.933 207 K CB -0.645 31.679 32.500 -0.294 0.000 0.714 207 K HN 0.110 nan 8.250 nan 0.000 0.438 208 V N 1.476 121.180 119.914 -0.349 0.000 2.287 208 V HA -0.249 3.871 4.120 -0.001 0.000 0.248 208 V C 2.477 178.468 176.094 -0.172 0.000 1.053 208 V CA 2.248 64.370 62.300 -0.297 0.000 1.027 208 V CB -0.545 31.050 31.823 -0.380 0.000 0.646 208 V HN 0.460 nan 8.190 nan 0.000 0.447 209 K N -0.014 120.299 120.400 -0.145 0.000 2.097 209 K HA -0.162 4.157 4.320 -0.001 0.000 0.206 209 K C 2.304 178.854 176.600 -0.085 0.000 1.049 209 K CA 1.735 57.965 56.287 -0.096 0.000 0.933 209 K CB -0.183 32.272 32.500 -0.076 0.000 0.717 209 K HN 0.436 nan 8.250 nan 0.000 0.442 210 S N 1.056 116.702 115.700 -0.089 0.000 2.368 210 S HA -0.090 4.380 4.470 -0.001 0.000 0.225 210 S C 1.854 176.416 174.600 -0.063 0.000 1.030 210 S CA 1.319 59.478 58.200 -0.068 0.000 0.999 210 S CB -0.217 62.946 63.200 -0.063 0.000 0.844 210 S HN 0.284 nan 8.310 nan 0.000 0.459 211 I N 1.319 121.845 120.570 -0.074 0.000 2.179 211 I HA -0.224 3.946 4.170 -0.001 0.000 0.242 211 I C 2.380 178.455 176.117 -0.069 0.000 1.088 211 I CA 1.274 62.538 61.300 -0.060 0.000 1.357 211 I CB -0.288 37.671 38.000 -0.068 0.000 1.051 211 I HN 0.212 nan 8.210 nan 0.000 0.409 212 K N 0.505 120.858 120.400 -0.078 0.000 2.057 212 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 212 K C 1.731 178.283 176.600 -0.080 0.000 1.049 212 K CA 1.497 57.739 56.287 -0.077 0.000 0.931 212 K CB -0.167 32.289 32.500 -0.073 0.000 0.714 212 K HN 0.270 nan 8.250 nan 0.000 0.440 213 D N 0.108 120.463 120.400 -0.074 0.000 2.097 213 D HA -0.112 4.527 4.640 -0.001 0.000 0.195 213 D C 1.850 178.096 176.300 -0.090 0.000 0.989 213 D CA 1.362 55.318 54.000 -0.073 0.000 0.827 213 D CB -0.372 40.393 40.800 -0.059 0.000 0.966 213 D HN 0.115 nan 8.370 nan 0.000 0.456 214 T N 0.645 115.146 114.554 -0.087 0.000 2.867 214 T HA -0.075 4.274 4.350 -0.001 0.000 0.268 214 T C 1.933 176.522 174.700 -0.185 0.000 1.057 214 T CA 0.648 62.684 62.100 -0.107 0.000 1.136 214 T CB -0.067 68.764 68.868 -0.062 0.000 0.874 214 T HN 0.108 nan 8.240 nan 0.000 0.466 215 M N 0.864 120.374 119.600 -0.150 0.000 2.200 215 M HA -0.088 4.391 4.480 -0.001 0.000 0.265 215 M C 1.518 177.703 176.300 -0.193 0.000 1.066 215 M CA 1.453 56.649 55.300 -0.173 0.000 1.127 215 M CB -0.030 32.503 32.600 -0.112 0.000 1.379 215 M HN -0.020 nan 8.290 nan 0.000 0.420 216 D N 0.295 120.605 120.400 -0.151 0.000 2.144 216 D HA -0.218 4.422 4.640 -0.001 0.000 0.199 216 D C 1.765 177.960 176.300 -0.174 0.000 0.984 216 D CA 1.360 55.279 54.000 -0.135 0.000 0.834 216 D CB -0.297 40.444 40.800 -0.098 0.000 0.955 216 D HN 0.577 nan 8.370 nan 0.000 0.465 217 E N 0.062 120.135 120.200 -0.212 0.000 2.072 217 E HA -0.132 4.217 4.350 -0.001 0.000 0.191 217 E C 1.673 178.019 176.600 -0.424 0.000 0.985 217 E CA 1.231 57.482 56.400 -0.248 0.000 0.801 217 E CB 0.179 29.756 29.700 -0.205 0.000 0.750 217 E HN 0.117 nan 8.360 nan 0.000 0.452 218 T N 1.105 115.261 114.554 -0.662 0.000 2.708 218 T HA -0.166 4.184 4.350 -0.001 0.000 0.266 218 T C 1.874 176.332 174.700 -0.403 0.000 1.037 218 T CA 1.642 63.211 62.100 -0.884 0.000 1.146 218 T CB -0.165 68.204 68.868 -0.832 0.000 0.865 218 T HN 0.225 nan 8.240 nan 0.000 0.435 219 M N 1.155 120.596 119.600 -0.266 0.000 2.213 219 M HA -0.026 4.454 4.480 -0.001 0.000 0.263 219 M C 1.252 177.480 176.300 -0.121 0.000 1.062 219 M CA 1.048 56.256 55.300 -0.153 0.000 1.105 219 M CB -0.284 32.246 32.600 -0.117 0.000 1.385 219 M HN 0.055 nan 8.290 nan 0.000 0.417 220 N N 0.369 118.986 118.700 -0.137 0.000 2.268 220 N HA 0.031 4.770 4.740 -0.001 0.000 0.204 220 N C -0.089 175.370 175.510 -0.085 0.000 1.124 220 N CA 0.344 53.338 53.050 -0.094 0.000 0.838 220 N CB 0.033 38.471 38.487 -0.083 0.000 0.994 220 N HN 0.202 nan 8.380 nan 0.000 0.489 221 N N -0.492 118.144 118.700 -0.106 0.000 2.598 221 N HA 0.038 4.778 4.740 -0.001 0.000 0.295 221 N C 0.462 175.957 175.510 -0.026 0.000 1.729 221 N CA -0.063 52.952 53.050 -0.058 0.000 0.877 221 N CB 0.066 38.517 38.487 -0.059 0.000 1.405 221 N HN -0.079 nan 8.380 nan 0.000 0.491 222 S N -1.085 114.597 115.700 -0.029 0.000 2.474 222 S HA -0.019 4.450 4.470 -0.001 0.000 0.235 222 S C 1.015 175.635 174.600 0.032 0.000 0.997 222 S CA 0.753 58.953 58.200 -0.000 0.000 0.949 222 S CB 0.000 63.195 63.200 -0.008 0.000 0.766 222 S HN 0.216 nan 8.310 nan 0.000 0.517 223 E N 1.128 121.346 120.200 0.030 0.000 2.474 223 E HA 0.209 4.559 4.350 -0.001 0.000 0.195 223 E C -0.175 176.456 176.600 0.052 0.000 1.039 223 E CA -0.002 56.422 56.400 0.040 0.000 0.881 223 E CB -0.055 29.662 29.700 0.029 0.000 0.970 223 E HN 0.372 nan 8.360 nan 0.000 0.486 224 D N 0.861 121.299 120.400 0.064 0.000 2.455 224 D HA 0.016 4.655 4.640 -0.001 0.000 0.234 224 D C 0.857 177.212 176.300 0.092 0.000 1.224 224 D CA 0.099 54.148 54.000 0.081 0.000 0.999 224 D CB 0.194 41.055 40.800 0.101 0.000 1.072 224 D HN 0.151 nan 8.370 nan 0.000 0.514 225 L N 2.839 124.106 121.223 0.073 0.000 2.191 225 L HA -0.143 4.196 4.340 -0.001 0.000 0.212 225 L C 1.554 178.461 176.870 0.062 0.000 1.103 225 L CA 0.949 55.833 54.840 0.075 0.000 0.769 225 L CB -0.431 41.668 42.059 0.067 0.000 0.908 225 L HN 0.432 nan 8.230 nan 0.000 0.438 226 N N -1.916 116.808 118.700 0.041 0.000 2.295 226 N HA -0.026 4.713 4.740 -0.001 0.000 0.221 226 N C 0.212 175.680 175.510 -0.071 0.000 1.129 226 N CA -0.334 52.715 53.050 -0.002 0.000 0.836 226 N CB 0.088 38.569 38.487 -0.010 0.000 1.040 226 N HN 0.336 nan 8.380 nan 0.000 0.494 227 H N 0.284 119.262 119.070 -0.152 0.000 2.466 227 H HA 0.438 4.994 4.556 -0.001 0.000 0.338 227 H C -1.426 173.637 175.328 -0.441 0.000 1.091 227 H CA -1.029 54.824 56.048 -0.324 0.000 1.207 227 H CB 1.389 30.947 29.762 -0.340 0.000 1.466 227 H HN 0.093 nan 8.280 nan 0.000 0.493 228 L N 5.996 126.937 121.223 -0.470 0.000 2.305 228 L HA 0.335 4.674 4.340 -0.001 0.000 0.284 228 L C -1.856 174.635 176.870 -0.632 0.000 1.013 228 L CA -0.432 54.040 54.840 -0.614 0.000 0.819 228 L CB 0.314 41.931 42.059 -0.736 0.000 1.227 228 L HN 0.612 nan 8.230 nan 0.000 0.417 229 Y N 5.849 125.906 120.300 -0.406 0.000 2.328 229 Y HA 0.597 5.146 4.550 -0.001 0.000 0.337 229 Y C -0.177 175.552 175.900 -0.284 0.000 0.966 229 Y CA -0.518 57.415 58.100 -0.280 0.000 1.136 229 Y CB 1.453 39.797 38.460 -0.193 0.000 1.170 229 Y HN 0.399 nan 8.280 nan 0.000 0.470 230 I N 3.933 124.463 120.570 -0.066 0.000 2.410 230 I HA 0.283 4.452 4.170 -0.001 0.000 0.286 230 I C -0.651 175.497 176.117 0.052 0.000 1.009 230 I CA -0.718 60.595 61.300 0.023 0.000 1.111 230 I CB 1.433 39.469 38.000 0.060 0.000 1.262 230 I HN 0.538 nan 8.210 nan 0.000 0.443 231 N N 6.842 125.564 118.700 0.036 0.000 2.564 231 N HA 0.359 5.098 4.740 -0.001 0.000 0.248 231 N C -1.301 174.235 175.510 0.043 0.000 0.986 231 N CA -0.454 52.635 53.050 0.065 0.000 0.921 231 N CB 0.811 39.315 38.487 0.027 0.000 1.136 231 N HN 0.235 nan 8.380 nan 0.000 0.509 232 F N 1.272 121.263 119.950 0.067 0.000 2.444 232 F HA 0.150 4.677 4.527 -0.001 0.000 0.360 232 F C 2.092 177.895 175.800 0.005 0.000 1.106 232 F CA -0.295 57.742 58.000 0.063 0.000 1.170 232 F CB 1.052 40.103 39.000 0.086 0.000 1.113 232 F HN 0.398 nan 8.300 nan 0.000 0.521 233 T N -1.951 112.679 114.554 0.126 0.000 3.081 233 T HA 0.026 4.375 4.350 -0.001 0.000 0.255 233 T C 0.780 175.508 174.700 0.046 0.000 1.113 233 T CA 0.107 62.242 62.100 0.057 0.000 1.082 233 T CB -0.435 68.457 68.868 0.039 0.000 0.939 233 T HN 0.432 nan 8.240 nan 0.000 0.506 234 S N 1.604 117.340 115.700 0.060 0.000 2.572 234 S HA 0.528 4.998 4.470 -0.001 0.000 0.279 234 S C -0.569 174.007 174.600 -0.040 0.000 1.341 234 S CA -0.944 57.246 58.200 -0.017 0.000 1.043 234 S CB 0.954 63.971 63.200 -0.306 0.000 0.887 234 S HN 0.341 nan 8.310 nan 0.000 0.516 235 L N 2.116 123.348 121.223 0.016 0.000 2.436 235 L HA 0.513 4.852 4.340 -0.001 0.000 0.268 235 L C 0.087 177.052 176.870 0.160 0.000 0.974 235 L CA -0.207 54.625 54.840 -0.013 0.000 0.826 235 L CB 2.041 43.922 42.059 -0.297 0.000 1.291 235 L HN 1.023 nan 8.230 nan 0.000 0.406 236 S N 2.487 118.312 115.700 0.209 0.000 2.568 236 S HA 0.263 4.733 4.470 -0.001 0.000 0.282 236 S C 0.411 175.215 174.600 0.340 0.000 1.338 236 S CA -0.132 58.257 58.200 0.315 0.000 1.045 236 S CB 0.668 64.108 63.200 0.400 0.000 0.873 236 S HN 0.847 nan 8.310 nan 0.000 0.516 237 S N 1.511 117.395 115.700 0.306 0.000 2.568 237 S HA 0.406 4.875 4.470 -0.001 0.000 0.282 237 S C 1.273 175.903 174.600 0.050 0.000 1.338 237 S CA -0.104 58.184 58.200 0.146 0.000 1.045 237 S CB 0.118 63.328 63.200 0.017 0.000 0.873 237 S HN 1.025 nan 8.310 nan 0.000 0.516 238 G N 1.180 109.889 108.800 -0.152 0.000 3.126 238 G HA2 0.424 4.384 3.960 -0.001 0.000 0.224 238 G HA3 0.424 4.384 3.960 -0.001 0.000 0.224 238 G C 0.989 175.539 174.900 -0.582 0.000 1.142 238 G CA 0.299 45.294 45.100 -0.175 0.000 0.759 238 G HN 1.660 nan 8.290 nan 0.000 0.550 239 G N -0.432 107.668 108.800 -1.167 0.000 2.175 239 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.244 239 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.244 239 G C 0.472 174.772 174.900 -0.999 0.000 0.982 239 G CA 1.058 45.062 45.100 -1.828 0.000 0.641 239 G HN 1.457 nan 8.290 nan 0.000 0.527 240 T N -3.549 110.477 114.554 -0.881 0.000 2.907 240 T HA 0.825 5.174 4.350 -0.001 0.000 0.290 240 T C 1.424 175.548 174.700 -0.959 0.000 1.066 240 T CA 0.437 61.916 62.100 -1.036 0.000 1.012 240 T CB 1.685 69.534 68.868 -1.699 0.000 1.184 240 T HN 1.383 nan 8.240 nan 0.000 0.522 241 A N -0.047 122.241 122.820 -0.887 0.000 2.019 241 A HA 0.046 4.366 4.320 -0.001 0.000 0.219 241 A C 1.619 179.010 177.584 -0.321 0.000 1.164 241 A CA 1.352 53.121 52.037 -0.446 0.000 0.644 241 A CB -1.153 17.735 19.000 -0.187 0.000 0.805 241 A HN 1.039 nan 8.150 nan 0.000 0.449 242 W N 0.209 121.397 121.300 -0.186 0.000 3.290 242 W HA 0.244 4.904 4.660 -0.001 0.000 0.287 242 W C 0.226 176.536 176.519 -0.349 0.000 1.288 242 W CA 0.144 57.359 57.345 -0.216 0.000 1.725 242 W CB -0.871 28.495 29.460 -0.156 0.000 1.103 242 W HN 0.551 nan 8.180 nan 0.000 0.670 243 N N 0.551 118.887 118.700 -0.607 0.000 2.604 243 N HA 0.133 4.873 4.740 -0.001 0.000 0.284 243 N C -0.424 174.616 175.510 -0.783 0.000 1.716 243 N CA -0.274 52.277 53.050 -0.832 0.000 0.859 243 N CB 0.025 38.306 38.487 -0.345 0.000 1.403 243 N HN 0.019 nan 8.380 nan 0.000 0.501 244 S N -0.435 114.895 115.700 -0.616 0.000 2.713 244 S HA 0.507 4.977 4.470 -0.001 0.000 0.283 244 S C -1.873 172.667 174.600 -0.100 0.000 1.161 244 S CA -1.138 56.882 58.200 -0.300 0.000 0.999 244 S CB 1.918 64.992 63.200 -0.209 0.000 1.039 244 S HN -0.167 nan 8.310 nan 0.000 0.548 245 P HA -0.086 nan 4.420 nan 0.000 0.218 245 P C 0.916 178.457 177.300 0.401 0.000 1.148 245 P CA 0.975 64.301 63.100 0.376 0.000 0.822 245 P CB -0.141 31.793 31.700 0.390 0.000 0.784 246 Y N 0.967 121.371 120.300 0.173 0.000 2.133 246 Y HA -0.223 4.327 4.550 -0.001 0.000 0.287 246 Y C 2.551 178.373 175.900 -0.130 0.000 1.134 246 Y CA 2.204 60.218 58.100 -0.143 0.000 1.133 246 Y CB -0.866 37.366 38.460 -0.380 0.000 0.987 246 Y HN -0.009 nan 8.280 nan 0.000 0.502 247 S N -0.658 114.989 115.700 -0.090 0.000 2.383 247 S HA -0.262 4.207 4.470 -0.001 0.000 0.229 247 S C 1.836 176.303 174.600 -0.222 0.000 1.030 247 S CA 1.535 59.604 58.200 -0.218 0.000 1.002 247 S CB -1.282 61.770 63.200 -0.246 0.000 0.829 247 S HN 0.513 nan 8.310 nan 0.000 0.467 248 Y N 2.339 122.600 120.300 -0.065 0.000 2.200 248 Y HA 0.215 4.765 4.550 -0.001 0.000 0.290 248 Y C 3.060 178.918 175.900 -0.071 0.000 1.137 248 Y CA 0.035 58.148 58.100 0.021 0.000 1.163 248 Y CB -1.302 37.228 38.460 0.117 0.000 0.988 248 Y HN 0.395 nan 8.280 nan 0.000 0.518 249 A N -0.114 122.726 122.820 0.032 0.000 1.933 249 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 249 A C 2.478 179.654 177.584 -0.680 0.000 1.175 249 A CA 1.963 53.929 52.037 -0.117 0.000 0.628 249 A CB -1.155 17.930 19.000 0.142 0.000 0.814 249 A HN 0.499 nan 8.150 nan 0.000 0.444 250 S N 0.495 115.512 115.700 -1.138 0.000 2.402 250 S HA -0.201 4.268 4.470 -0.001 0.000 0.233 250 S C 1.960 175.877 174.600 -1.138 0.000 1.030 250 S CA 2.111 59.142 58.200 -1.949 0.000 1.003 250 S CB -0.696 61.790 63.200 -1.190 0.000 0.813 250 S HN 0.943 nan 8.310 nan 0.000 0.477 251 S N 0.983 116.371 115.700 -0.520 0.000 2.502 251 S HA 0.302 4.772 4.470 -0.001 0.000 0.228 251 S C 1.821 176.359 174.600 -0.103 0.000 1.061 251 S CA 0.189 58.248 58.200 -0.235 0.000 0.935 251 S CB -0.731 62.436 63.200 -0.055 0.000 0.809 251 S HN 0.481 nan 8.310 nan 0.000 0.510 252 I N 2.796 123.336 120.570 -0.050 0.000 2.252 252 I HA -0.144 4.026 4.170 -0.001 0.000 0.245 252 I C 2.200 178.287 176.117 -0.050 0.000 1.102 252 I CA 1.049 62.327 61.300 -0.036 0.000 1.385 252 I CB -0.518 37.466 38.000 -0.027 0.000 1.064 252 I HN 0.256 nan 8.210 nan 0.000 0.414 253 N N 0.857 119.520 118.700 -0.061 0.000 2.069 253 N HA -0.139 4.601 4.740 -0.001 0.000 0.191 253 N C -0.804 174.721 175.510 0.025 0.000 1.031 253 N CA 1.564 54.632 53.050 0.030 0.000 0.852 253 N CB -1.765 36.818 38.487 0.161 0.000 1.018 253 N HN 0.275 nan 8.380 nan 0.000 0.423 254 P HA -0.047 nan 4.420 nan 0.000 0.218 254 P C 1.323 178.615 177.300 -0.013 0.000 1.152 254 P CA 1.039 64.146 63.100 0.012 0.000 0.826 254 P CB 0.109 31.809 31.700 0.001 0.000 0.790 255 E N 0.339 120.522 120.200 -0.029 0.000 2.023 255 E HA -0.172 4.178 4.350 -0.001 0.000 0.196 255 E C 1.897 178.479 176.600 -0.030 0.000 1.003 255 E CA 1.478 57.862 56.400 -0.026 0.000 0.809 255 E CB -1.090 28.595 29.700 -0.025 0.000 0.755 255 E HN -0.018 nan 8.360 nan 0.000 0.449 256 I N 0.928 121.478 120.570 -0.033 0.000 2.315 256 I HA -0.134 4.035 4.170 -0.001 0.000 0.248 256 I C 2.378 178.476 176.117 -0.033 0.000 1.117 256 I CA 1.296 62.575 61.300 -0.036 0.000 1.404 256 I CB -1.734 36.246 38.000 -0.032 0.000 1.071 256 I HN 0.218 nan 8.210 nan 0.000 0.419 257 A N 0.870 123.674 122.820 -0.027 0.000 1.933 257 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 257 A C 2.187 179.748 177.584 -0.039 0.000 1.175 257 A CA 1.664 53.677 52.037 -0.041 0.000 0.628 257 A CB -0.697 18.276 19.000 -0.045 0.000 0.814 257 A HN 0.407 nan 8.150 nan 0.000 0.444 258 N N 0.103 118.786 118.700 -0.028 0.000 2.270 258 N HA -0.127 4.613 4.740 -0.001 0.000 0.181 258 N C 0.968 176.462 175.510 -0.027 0.000 1.016 258 N CA 1.279 54.314 53.050 -0.024 0.000 0.870 258 N CB -0.254 38.223 38.487 -0.017 0.000 0.979 258 N HN 0.407 nan 8.380 nan 0.000 0.431 259 D N 0.882 121.263 120.400 -0.031 0.000 2.097 259 D HA -0.102 4.538 4.640 -0.001 0.000 0.195 259 D C 2.092 178.371 176.300 -0.036 0.000 0.989 259 D CA 0.723 54.703 54.000 -0.035 0.000 0.827 259 D CB -0.173 40.602 40.800 -0.042 0.000 0.966 259 D HN 0.350 nan 8.370 nan 0.000 0.456 260 I N 0.804 121.351 120.570 -0.039 0.000 2.202 260 I HA -0.233 3.937 4.170 -0.001 0.000 0.242 260 I C 2.521 178.618 176.117 -0.032 0.000 1.091 260 I CA 0.943 62.220 61.300 -0.039 0.000 1.368 260 I CB -0.205 37.769 38.000 -0.044 0.000 1.058 260 I HN -0.059 nan 8.210 nan 0.000 0.410 261 K N 0.940 121.321 120.400 -0.032 0.000 2.009 261 K HA -0.256 4.064 4.320 -0.001 0.000 0.210 261 K C 2.201 178.789 176.600 -0.019 0.000 1.049 261 K CA 1.778 58.050 56.287 -0.025 0.000 0.929 261 K CB -0.061 32.424 32.500 -0.025 0.000 0.714 261 K HN 0.351 nan 8.250 nan 0.000 0.440 262 Q N 0.250 120.038 119.800 -0.020 0.000 2.020 262 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 262 Q C 2.130 178.119 176.000 -0.018 0.000 0.982 262 Q CA 1.812 57.604 55.803 -0.017 0.000 0.838 262 Q CB -0.049 28.679 28.738 -0.018 0.000 0.899 262 Q HN 0.258 nan 8.270 nan 0.000 0.423 263 K N 0.518 120.904 120.400 -0.023 0.000 2.097 263 K HA -0.114 4.206 4.320 -0.001 0.000 0.205 263 K C 0.525 177.112 176.600 -0.021 0.000 1.050 263 K CA 0.688 56.960 56.287 -0.025 0.000 0.938 263 K CB -0.106 32.374 32.500 -0.033 0.000 0.718 263 K HN 0.137 nan 8.250 nan 0.000 0.442 264 N N 0.560 119.248 118.700 -0.019 0.000 2.714 264 N HA -0.104 4.636 4.740 -0.001 0.000 0.253 264 N C -2.623 172.879 175.510 -0.013 0.000 1.024 264 N CA 0.218 53.260 53.050 -0.013 0.000 0.726 264 N CB -0.441 38.041 38.487 -0.008 0.000 0.908 264 N HN 0.169 nan 8.380 nan 0.000 0.542 265 P HA 0.208 nan 4.420 nan 0.000 0.277 265 P C 0.617 177.912 177.300 -0.008 0.000 1.271 265 P CA -0.040 63.047 63.100 -0.021 0.000 0.795 265 P CB 0.558 32.236 31.700 -0.037 0.000 1.101 266 T N -3.311 111.240 114.554 -0.005 0.000 3.086 266 T HA 0.231 4.580 4.350 -0.001 0.000 0.250 266 T C 0.668 175.382 174.700 0.024 0.000 1.074 266 T CA -0.181 61.928 62.100 0.014 0.000 0.988 266 T CB 0.077 68.955 68.868 0.017 0.000 0.988 266 T HN 0.587 nan 8.240 nan 0.000 0.530 267 R N 0.219 120.721 120.500 0.004 0.000 2.644 267 R HA 0.449 4.788 4.340 -0.001 0.000 0.257 267 R C -0.672 175.610 176.300 -0.030 0.000 1.082 267 R CA -0.343 55.766 56.100 0.014 0.000 0.927 267 R CB 1.592 31.905 30.300 0.022 0.000 1.258 267 R HN 0.090 nan 8.270 nan 0.000 0.459 268 V N 0.287 120.197 119.914 -0.007 0.000 3.392 268 V HA 0.647 4.767 4.120 -0.001 0.000 0.294 268 V C 0.612 176.700 176.094 -0.009 0.000 1.561 268 V CA 0.634 62.909 62.300 -0.042 0.000 1.056 268 V CB 0.039 31.846 31.823 -0.028 0.000 0.882 268 V HN 1.243 nan 8.190 nan 0.000 0.440 269 G N 0.278 109.126 108.800 0.080 0.000 2.660 269 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.215 269 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.215 269 G C -0.994 174.136 174.900 0.383 0.000 1.345 269 G CA -0.113 45.097 45.100 0.185 0.000 0.877 269 G HN 0.605 nan 8.290 nan 0.000 0.549 270 W N 0.534 121.861 121.300 0.045 0.000 2.311 270 W HA 0.560 5.219 4.660 -0.001 0.000 0.317 270 W C 0.205 176.688 176.519 -0.059 0.000 1.065 270 W CA -1.160 56.191 57.345 0.010 0.000 1.364 270 W CB 0.847 30.311 29.460 0.006 0.000 1.233 270 W HN 0.423 nan 8.180 nan 0.000 0.409 271 V N 6.830 126.817 119.914 0.122 0.000 2.334 271 V HA 0.215 4.335 4.120 -0.001 0.000 0.267 271 V C 0.236 176.302 176.094 -0.047 0.000 1.040 271 V CA -0.715 61.596 62.300 0.020 0.000 0.866 271 V CB 0.408 32.246 31.823 0.024 0.000 1.019 271 V HN 0.105 nan 8.190 nan 0.000 0.468 272 I N 6.122 126.595 120.570 -0.162 0.000 2.291 272 I HA 0.363 4.532 4.170 -0.001 0.000 0.292 272 I C 0.384 176.477 176.117 -0.039 0.000 1.064 272 I CA -0.118 61.056 61.300 -0.210 0.000 1.269 272 I CB 0.753 38.364 38.000 -0.650 0.000 1.418 272 I HN 0.811 nan 8.210 nan 0.000 0.485 273 Q N 4.518 124.341 119.800 0.039 0.000 2.297 273 Q HA 0.609 4.948 4.340 -0.001 0.000 0.269 273 Q C -1.239 174.863 176.000 0.170 0.000 1.051 273 Q CA -0.963 54.910 55.803 0.115 0.000 0.869 273 Q CB 2.268 31.085 28.738 0.132 0.000 1.346 273 Q HN 0.364 nan 8.270 nan 0.000 0.457 274 D N -0.030 120.497 120.400 0.211 0.000 2.277 274 D HA 0.219 4.859 4.640 -0.001 0.000 0.250 274 D C -0.843 175.636 176.300 0.299 0.000 1.032 274 D CA -0.156 53.975 54.000 0.219 0.000 0.947 274 D CB 0.411 41.389 40.800 0.296 0.000 1.159 274 D HN 0.604 nan 8.370 nan 0.000 0.460 275 Y N -0.291 120.152 120.300 0.237 0.000 2.976 275 Y HA -0.246 4.304 4.550 -0.001 0.000 0.184 275 Y C 0.482 176.520 175.900 0.229 0.000 1.493 275 Y CA -0.086 58.162 58.100 0.248 0.000 0.851 275 Y CB -1.242 37.446 38.460 0.381 0.000 1.355 275 Y HN 0.276 nan 8.280 nan 0.000 0.382 276 I N 2.887 123.584 120.570 0.211 0.000 2.556 276 I HA 0.071 4.241 4.170 -0.001 0.000 0.284 276 I C 0.412 176.629 176.117 0.167 0.000 1.114 276 I CA 0.325 61.686 61.300 0.103 0.000 1.418 276 I CB 0.702 38.597 38.000 -0.175 0.000 1.394 276 I HN 0.699 nan 8.210 nan 0.000 0.552 277 N N 3.943 122.761 118.700 0.197 0.000 3.387 277 N HA 0.185 4.924 4.740 -0.001 0.000 0.294 277 N C -1.189 174.439 175.510 0.198 0.000 1.519 277 N CA -0.844 52.312 53.050 0.178 0.000 0.875 277 N CB 0.732 39.272 38.487 0.090 0.000 1.657 277 N HN 0.374 nan 8.380 nan 0.000 0.527 278 E N -1.249 119.002 120.200 0.085 0.000 2.869 278 E HA 0.215 4.564 4.350 -0.001 0.000 0.207 278 E C 0.221 176.770 176.600 -0.086 0.000 0.986 278 E CA -0.226 56.210 56.400 0.060 0.000 1.131 278 E CB 0.682 30.448 29.700 0.110 0.000 1.098 278 E HN 0.522 nan 8.360 nan 0.000 0.459 279 K N 0.506 120.712 120.400 -0.324 0.000 2.262 279 K HA 0.032 4.351 4.320 -0.001 0.000 0.200 279 K C -0.233 176.109 176.600 -0.431 0.000 1.049 279 K CA 0.555 56.534 56.287 -0.514 0.000 0.979 279 K CB 0.537 32.467 32.500 -0.949 0.000 0.773 279 K HN 0.050 nan 8.250 nan 0.000 0.474 280 W N 0.760 122.090 121.300 0.050 0.000 2.632 280 W HA 0.390 5.050 4.660 -0.001 0.000 0.328 280 W C -0.471 176.043 176.519 -0.008 0.000 1.044 280 W CA -1.141 56.213 57.345 0.014 0.000 1.225 280 W CB 1.140 30.600 29.460 0.001 0.000 1.396 280 W HN -0.174 nan 8.180 nan 0.000 0.499 281 S N 3.007 118.822 115.700 0.191 0.000 2.503 281 S HA 0.706 5.176 4.470 -0.001 0.000 0.301 281 S C -2.283 172.354 174.600 0.062 0.000 1.087 281 S CA -1.252 56.996 58.200 0.080 0.000 1.042 281 S CB 1.196 64.425 63.200 0.049 0.000 1.043 281 S HN 0.099 nan 8.310 nan 0.000 0.489 282 P HA 0.285 nan 4.420 nan 0.000 0.272 282 P C -1.077 176.187 177.300 -0.060 0.000 1.230 282 P CA -0.436 62.646 63.100 -0.030 0.000 0.788 282 P CB 0.334 32.008 31.700 -0.042 0.000 0.949 283 L N 2.474 123.588 121.223 -0.181 0.000 2.278 283 L HA 0.102 4.442 4.340 -0.001 0.000 0.287 283 L C 1.665 178.279 176.870 -0.427 0.000 1.072 283 L CA -0.496 54.124 54.840 -0.366 0.000 0.819 283 L CB 0.585 42.227 42.059 -0.696 0.000 1.176 283 L HN 0.412 nan 8.230 nan 0.000 0.435 284 L N 5.261 126.348 121.223 -0.227 0.000 1.990 284 L HA -0.261 4.078 4.340 -0.001 0.000 0.213 284 L C 2.306 179.072 176.870 -0.174 0.000 1.072 284 L CA 2.205 56.973 54.840 -0.120 0.000 0.755 284 L CB -0.599 41.485 42.059 0.041 0.000 0.889 284 L HN 0.672 nan 8.230 nan 0.000 0.432 285 Y N -1.369 118.855 120.300 -0.127 0.000 2.274 285 Y HA -0.162 4.388 4.550 -0.001 0.000 0.290 285 Y C 2.308 178.007 175.900 -0.334 0.000 1.145 285 Y CA 1.280 59.259 58.100 -0.202 0.000 1.203 285 Y CB -1.486 36.863 38.460 -0.185 0.000 0.984 285 Y HN 0.340 nan 8.280 nan 0.000 0.533 286 Q N 0.419 119.743 119.800 -0.794 0.000 2.083 286 Q HA -0.136 4.204 4.340 -0.001 0.000 0.198 286 Q C 2.014 177.838 176.000 -0.294 0.000 0.969 286 Q CA 1.380 56.740 55.803 -0.738 0.000 0.838 286 Q CB -0.118 28.079 28.738 -0.901 0.000 0.900 286 Q HN 0.525 nan 8.270 nan 0.000 0.436 287 E N 0.404 120.455 120.200 -0.248 0.000 2.150 287 E HA -0.115 4.235 4.350 -0.001 0.000 0.193 287 E C 2.186 178.725 176.600 -0.102 0.000 0.985 287 E CA 0.703 57.028 56.400 -0.125 0.000 0.814 287 E CB -0.201 29.434 29.700 -0.109 0.000 0.752 287 E HN 0.150 nan 8.360 nan 0.000 0.466 288 V N 1.531 121.369 119.914 -0.127 0.000 2.358 288 V HA -0.217 3.903 4.120 -0.001 0.000 0.246 288 V C 2.379 178.381 176.094 -0.153 0.000 1.047 288 V CA 1.328 63.567 62.300 -0.101 0.000 1.035 288 V CB -0.384 31.391 31.823 -0.080 0.000 0.658 288 V HN 0.191 nan 8.190 nan 0.000 0.452 289 I N -0.480 119.932 120.570 -0.264 0.000 2.252 289 I HA -0.216 3.954 4.170 -0.001 0.000 0.245 289 I C 2.624 178.659 176.117 -0.136 0.000 1.102 289 I CA 1.431 62.478 61.300 -0.423 0.000 1.385 289 I CB -0.393 37.275 38.000 -0.553 0.000 1.064 289 I HN 0.189 nan 8.210 nan 0.000 0.414 290 R N 0.791 121.276 120.500 -0.025 0.000 2.241 290 R HA -0.055 4.285 4.340 -0.001 0.000 0.224 290 R C 2.069 178.379 176.300 0.017 0.000 1.101 290 R CA 0.972 57.091 56.100 0.030 0.000 0.995 290 R CB -0.286 30.044 30.300 0.050 0.000 0.870 290 R HN 0.326 nan 8.270 nan 0.000 0.463 291 A N 0.917 123.735 122.820 -0.004 0.000 2.239 291 A HA -0.031 4.289 4.320 -0.001 0.000 0.209 291 A C 1.001 178.613 177.584 0.046 0.000 1.171 291 A CA 0.652 52.697 52.037 0.013 0.000 0.768 291 A CB -0.090 18.911 19.000 0.002 0.000 0.790 291 A HN 0.236 nan 8.150 nan 0.000 0.478 292 N N 0.333 119.073 118.700 0.067 0.000 2.270 292 N HA -0.032 4.708 4.740 -0.001 0.000 0.198 292 N C 1.313 176.885 175.510 0.103 0.000 1.117 292 N CA 0.679 53.800 53.050 0.118 0.000 0.845 292 N CB 0.166 38.774 38.487 0.202 0.000 0.980 292 N HN 0.788 nan 8.380 nan 0.000 0.486 293 K N 0.848 121.292 120.400 0.072 0.000 2.074 293 K HA -0.141 4.178 4.320 -0.001 0.000 0.209 293 K C 1.845 178.478 176.600 0.055 0.000 1.048 293 K CA 1.864 58.186 56.287 0.059 0.000 0.926 293 K CB -0.401 32.123 32.500 0.040 0.000 0.713 293 K HN 0.047 nan 8.250 nan 0.000 0.444 294 S N 0.990 116.722 115.700 0.052 0.000 2.507 294 S HA 0.003 4.472 4.470 -0.001 0.000 0.235 294 S C 1.858 176.491 174.600 0.055 0.000 0.988 294 S CA 0.442 58.670 58.200 0.046 0.000 0.944 294 S CB -0.423 62.801 63.200 0.039 0.000 0.762 294 S HN 0.355 nan 8.310 nan 0.000 0.526 295 L N -0.092 121.175 121.223 0.073 0.000 2.418 295 L HA 0.265 4.604 4.340 -0.001 0.000 0.218 295 L C 0.634 177.548 176.870 0.072 0.000 1.125 295 L CA -0.071 54.817 54.840 0.081 0.000 0.835 295 L CB -0.390 41.735 42.059 0.110 0.000 0.953 295 L HN 0.260 nan 8.230 nan 0.000 0.454 296 I N 0.000 120.611 120.570 0.068 0.000 2.984 296 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 296 I CA 0.000 61.334 61.300 0.056 0.000 1.566 296 I CB 0.000 38.032 38.000 0.054 0.000 1.214 296 I HN 0.000 nan 8.210 nan 0.000 0.494