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 1cju_1_C DATA FIRST_RESID 39 DATA SEQUENCE ATHRLLLLGA GESGKSTIVK QMRILHVNXX XXXXXXXXXX XXXXXXXGEK DATA SEQUENCE ATKVQDIKNN LKEAIETIVA AMSNLVPPVE LANPENQFRV DYILSVMNVP DATA SEQUENCE DFDFPPEFYE HAKALWEDEG VRACYERSNE YQLIDCAQYF LDKIDVIKQD DATA SEQUENCE DYVPSDQDLL RCRVLTSGIF ETKFQVDKVN FHMFDVGGQR DERRKWIQCF DATA SEQUENCE NDVTAIIFVV ASSSYNMVIR EDNQTNRLQE ALNLFKSIWN NRWLRTISVI DATA SEQUENCE LFLNKQDLLA EKVLAGKSKI EDYFPEFARY TTPEDATPEP GEDPRVTRAK DATA SEQUENCE YFIRDEFLRI STASGDGRHY CYPHFTCAVD TENIRRVFND CRDIIQRMHL 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.300 177.584 -0.473 0.000 1.274 39 A CA 0.000 51.853 52.037 -0.307 0.000 0.836 39 A CB 0.000 18.807 19.000 -0.321 0.000 0.831 40 T N 1.702 115.947 114.554 -0.515 0.000 2.881 40 T HA 0.672 5.017 4.350 -0.007 0.000 0.290 40 T C -1.527 172.844 174.700 -0.547 0.000 1.000 40 T CA -0.396 61.370 62.100 -0.556 0.000 0.978 40 T CB 0.535 69.175 68.868 -0.380 0.000 0.997 40 T HN 0.643 nan 8.240 nan 0.000 0.443 41 H N 3.581 122.412 119.070 -0.398 0.000 2.489 41 H HA 0.474 5.026 4.556 -0.007 0.000 0.343 41 H C -0.089 175.197 175.328 -0.070 0.000 1.086 41 H CA -0.698 55.220 56.048 -0.217 0.000 1.198 41 H CB 1.329 30.970 29.762 -0.202 0.000 1.490 41 H HN 0.450 nan 8.280 nan 0.000 0.504 42 R N 3.299 123.889 120.500 0.150 0.000 2.246 42 R HA 0.416 4.751 4.340 -0.007 0.000 0.332 42 R C -0.452 176.014 176.300 0.276 0.000 0.974 42 R CA -0.542 55.703 56.100 0.243 0.000 0.837 42 R CB 1.111 31.541 30.300 0.216 0.000 1.145 42 R HN 0.371 nan 8.270 nan 0.000 0.467 43 L N 4.369 125.797 121.223 0.341 0.000 2.307 43 L HA 0.495 4.831 4.340 -0.007 0.000 0.284 43 L C -0.702 176.353 176.870 0.308 0.000 1.023 43 L CA -1.080 53.927 54.840 0.277 0.000 0.810 43 L CB 1.443 43.665 42.059 0.272 0.000 1.231 43 L HN 0.308 nan 8.230 nan 0.000 0.423 44 L N 4.239 125.573 121.223 0.184 0.000 2.333 44 L HA 0.523 4.859 4.340 -0.007 0.000 0.280 44 L C -0.824 176.055 176.870 0.015 0.000 1.004 44 L CA -0.130 54.787 54.840 0.128 0.000 0.820 44 L CB 1.618 43.708 42.059 0.052 0.000 1.247 44 L HN 0.434 nan 8.230 nan 0.000 0.416 45 L N 6.233 127.442 121.223 -0.023 0.000 2.265 45 L HA 0.486 4.822 4.340 -0.007 0.000 0.288 45 L C -0.621 176.104 176.870 -0.242 0.000 1.058 45 L CA -0.054 54.717 54.840 -0.115 0.000 0.809 45 L CB 0.876 42.885 42.059 -0.084 0.000 1.179 45 L HN 0.525 nan 8.230 nan 0.000 0.429 46 L N 2.906 123.971 121.223 -0.263 0.000 2.341 46 L HA 0.981 5.316 4.340 -0.007 0.000 0.267 46 L C 0.162 176.736 176.870 -0.494 0.000 1.009 46 L CA -0.720 53.858 54.840 -0.437 0.000 0.819 46 L CB 2.177 44.078 42.059 -0.262 0.000 1.323 46 L HN 0.711 nan 8.230 nan 0.000 0.425 47 G N 0.385 108.962 108.800 -0.370 0.000 2.352 47 G HA2 0.427 4.383 3.960 -0.007 0.000 0.305 47 G HA3 0.427 4.383 3.960 -0.007 0.000 0.305 47 G C -1.298 173.641 174.900 0.065 0.000 1.537 47 G CA -0.207 44.609 45.100 -0.472 0.000 0.959 47 G HN 0.813 nan 8.290 nan 0.000 0.668 48 A N -0.412 122.459 122.820 0.085 0.000 2.325 48 A HA 0.727 5.042 4.320 -0.007 0.000 0.260 48 A C 1.344 179.001 177.584 0.122 0.000 1.133 48 A CA 0.695 52.834 52.037 0.169 0.000 0.801 48 A CB -0.146 18.948 19.000 0.158 0.000 1.092 48 A HN 2.326 nan 8.150 nan 0.000 0.504 49 G N -1.268 107.603 108.800 0.119 0.000 2.334 49 G HA2 0.435 4.390 3.960 -0.007 0.000 0.261 49 G HA3 0.435 4.390 3.960 -0.007 0.000 0.261 49 G C 0.163 175.103 174.900 0.068 0.000 1.257 49 G CA 0.623 45.782 45.100 0.097 0.000 0.935 49 G HN 0.931 nan 8.290 nan 0.000 0.480 50 E N 0.419 120.654 120.200 0.058 0.000 4.047 50 E HA -0.305 4.041 4.350 -0.007 0.000 0.340 50 E C 1.960 178.573 176.600 0.021 0.000 0.720 50 E CA 0.834 57.258 56.400 0.039 0.000 1.320 50 E CB -1.499 28.224 29.700 0.038 0.000 1.685 50 E HN 0.708 nan 8.360 nan 0.000 0.416 51 S N -0.645 115.062 115.700 0.012 0.000 2.382 51 S HA 0.005 4.471 4.470 -0.007 0.000 0.228 51 S C 1.692 176.285 174.600 -0.012 0.000 1.027 51 S CA 1.215 59.407 58.200 -0.013 0.000 0.991 51 S CB 0.325 63.488 63.200 -0.062 0.000 0.823 51 S HN 0.941 nan 8.310 nan 0.000 0.469 52 G N 0.332 109.127 108.800 -0.007 0.000 2.407 52 G HA2 -0.074 3.881 3.960 -0.007 0.000 0.210 52 G HA3 -0.074 3.881 3.960 -0.007 0.000 0.210 52 G C 0.559 175.460 174.900 0.001 0.000 1.015 52 G CA 0.084 45.185 45.100 0.002 0.000 0.807 52 G HN 0.385 nan 8.290 nan 0.000 0.539 53 K N 0.757 121.150 120.400 -0.012 0.000 1.991 53 K HA -0.041 4.275 4.320 -0.007 0.000 0.212 53 K C 2.574 179.173 176.600 -0.001 0.000 1.049 53 K CA 1.831 58.105 56.287 -0.020 0.000 0.932 53 K CB -0.226 32.260 32.500 -0.024 0.000 0.717 53 K HN 0.236 nan 8.250 nan 0.000 0.441 54 S N 0.489 116.198 115.700 0.016 0.000 2.399 54 S HA -0.115 4.350 4.470 -0.007 0.000 0.231 54 S C 1.922 176.513 174.600 -0.014 0.000 1.022 54 S CA 1.613 59.820 58.200 0.012 0.000 0.983 54 S CB -0.337 62.877 63.200 0.024 0.000 0.803 54 S HN 0.353 nan 8.310 nan 0.000 0.480 55 T N 2.526 117.071 114.554 -0.015 0.000 2.867 55 T HA 0.069 4.414 4.350 -0.007 0.000 0.268 55 T C 1.638 176.312 174.700 -0.042 0.000 1.057 55 T CA 0.675 62.756 62.100 -0.031 0.000 1.136 55 T CB -0.190 68.660 68.868 -0.029 0.000 0.874 55 T HN 0.269 nan 8.240 nan 0.000 0.466 56 I N 1.359 121.915 120.570 -0.022 0.000 2.394 56 I HA -0.070 4.096 4.170 -0.007 0.000 0.251 56 I C 2.390 178.453 176.117 -0.090 0.000 1.136 56 I CA 0.985 62.270 61.300 -0.025 0.000 1.425 56 I CB -1.190 36.825 38.000 0.024 0.000 1.079 56 I HN 0.154 nan 8.210 nan 0.000 0.425 57 V N 0.789 120.659 119.914 -0.073 0.000 2.548 57 V HA -0.176 3.940 4.120 -0.007 0.000 0.249 57 V C 2.324 178.341 176.094 -0.128 0.000 1.055 57 V CA 1.235 63.480 62.300 -0.091 0.000 1.065 57 V CB -0.766 31.035 31.823 -0.037 0.000 0.681 57 V HN 0.367 nan 8.190 nan 0.000 0.462 58 K N -0.205 120.131 120.400 -0.107 0.000 2.211 58 K HA -0.138 4.178 4.320 -0.007 0.000 0.203 58 K C 2.287 178.795 176.600 -0.155 0.000 1.050 58 K CA 0.886 57.104 56.287 -0.115 0.000 0.945 58 K CB -0.105 32.344 32.500 -0.085 0.000 0.732 58 K HN 0.412 nan 8.250 nan 0.000 0.451 59 Q N -0.082 119.612 119.800 -0.177 0.000 2.137 59 Q HA 0.014 4.349 4.340 -0.007 0.000 0.198 59 Q C 2.072 177.867 176.000 -0.341 0.000 0.960 59 Q CA 0.930 56.601 55.803 -0.220 0.000 0.847 59 Q CB 0.003 28.628 28.738 -0.188 0.000 0.915 59 Q HN 0.317 nan 8.270 nan 0.000 0.448 60 M N 0.290 119.636 119.600 -0.423 0.000 2.149 60 M HA -0.130 4.345 4.480 -0.007 0.000 0.261 60 M C 2.017 178.012 176.300 -0.508 0.000 1.064 60 M CA 1.445 56.338 55.300 -0.679 0.000 1.102 60 M CB -0.876 31.178 32.600 -0.910 0.000 1.369 60 M HN 0.165 nan 8.290 nan 0.000 0.408 61 R N 0.077 120.391 120.500 -0.309 0.000 2.070 61 R HA -0.037 4.299 4.340 -0.007 0.000 0.233 61 R C 2.268 178.452 176.300 -0.195 0.000 1.137 61 R CA 1.290 57.271 56.100 -0.197 0.000 0.945 61 R CB -0.476 29.744 30.300 -0.133 0.000 0.845 61 R HN 0.344 nan 8.270 nan 0.000 0.430 62 I N 0.897 121.344 120.570 -0.205 0.000 2.286 62 I HA -0.283 3.883 4.170 -0.007 0.000 0.248 62 I C 2.165 178.137 176.117 -0.242 0.000 1.115 62 I CA 1.301 62.490 61.300 -0.185 0.000 1.392 62 I CB -0.130 37.774 38.000 -0.160 0.000 1.065 62 I HN 0.174 nan 8.210 nan 0.000 0.418 63 L N -0.734 120.259 121.223 -0.385 0.000 2.168 63 L HA -0.066 4.270 4.340 -0.007 0.000 0.203 63 L C 1.940 178.410 176.870 -0.666 0.000 1.078 63 L CA 0.904 55.383 54.840 -0.601 0.000 0.780 63 L CB -0.315 41.202 42.059 -0.902 0.000 0.939 63 L HN 0.338 nan 8.230 nan 0.000 0.451 64 H N -2.292 116.644 119.070 -0.224 0.000 3.058 64 H HA 0.281 4.832 4.556 -0.008 0.000 0.266 64 H C 1.513 176.810 175.328 -0.051 0.000 1.135 64 H CA 0.292 56.262 56.048 -0.129 0.000 1.174 64 H CB 1.053 30.723 29.762 -0.155 0.000 1.581 64 H HN 0.079 nan 8.280 nan 0.000 0.553 65 V N 0.215 120.120 119.914 -0.015 0.000 2.854 65 V HA 0.049 4.165 4.120 -0.007 0.000 0.236 65 V C 1.014 177.106 176.094 -0.003 0.000 1.157 65 V CA 0.404 62.716 62.300 0.020 0.000 1.187 65 V CB 0.301 32.124 31.823 -0.000 0.000 0.949 65 V HN 0.216 nan 8.190 nan 0.000 0.488 87 E N 1.283 121.459 120.200 -0.040 0.000 2.318 87 E HA 0.229 4.575 4.350 -0.007 0.000 0.193 87 E C 2.021 178.593 176.600 -0.047 0.000 0.998 87 E CA 0.421 56.796 56.400 -0.042 0.000 0.859 87 E CB 0.127 29.801 29.700 -0.043 0.000 0.812 87 E HN 0.339 nan 8.360 nan 0.000 0.492 88 K N 0.696 121.063 120.400 -0.054 0.000 2.281 88 K HA -0.095 4.221 4.320 -0.007 0.000 0.203 88 K C 1.904 178.461 176.600 -0.072 0.000 1.046 88 K CA 1.099 57.347 56.287 -0.065 0.000 0.938 88 K CB -0.105 32.348 32.500 -0.077 0.000 0.737 88 K HN 0.115 nan 8.250 nan 0.000 0.458 89 A N 0.596 123.377 122.820 -0.064 0.000 2.119 89 A HA -0.042 4.274 4.320 -0.007 0.000 0.216 89 A C 1.899 179.456 177.584 -0.044 0.000 1.152 89 A CA 1.122 53.123 52.037 -0.060 0.000 0.708 89 A CB -0.227 18.742 19.000 -0.052 0.000 0.805 89 A HN 0.177 nan 8.150 nan 0.000 0.460 90 T N -0.318 114.212 114.554 -0.040 0.000 3.054 90 T HA 0.009 4.354 4.350 -0.007 0.000 0.259 90 T C 1.693 176.374 174.700 -0.032 0.000 1.092 90 T CA 0.687 62.768 62.100 -0.032 0.000 1.121 90 T CB 0.012 68.863 68.868 -0.030 0.000 0.912 90 T HN 0.247 nan 8.240 nan 0.000 0.489 91 K N 1.465 121.845 120.400 -0.034 0.000 2.365 91 K HA 0.096 4.411 4.320 -0.007 0.000 0.199 91 K C 2.144 178.732 176.600 -0.021 0.000 1.045 91 K CA 0.348 56.620 56.287 -0.026 0.000 0.962 91 K CB -0.567 31.922 32.500 -0.020 0.000 0.759 91 K HN 0.281 nan 8.250 nan 0.000 0.469 92 V N 1.105 121.008 119.914 -0.017 0.000 2.261 92 V HA -0.284 3.831 4.120 -0.007 0.000 0.246 92 V C 2.583 178.635 176.094 -0.071 0.000 1.047 92 V CA 1.976 64.286 62.300 0.016 0.000 1.015 92 V CB -0.565 31.277 31.823 0.031 0.000 0.642 92 V HN 0.275 nan 8.190 nan 0.000 0.446 93 Q N 0.570 120.322 119.800 -0.082 0.000 2.152 93 Q HA -0.255 4.080 4.340 -0.007 0.000 0.206 93 Q C 1.704 177.649 176.000 -0.093 0.000 0.985 93 Q CA 2.378 58.116 55.803 -0.109 0.000 0.863 93 Q CB -0.451 28.259 28.738 -0.048 0.000 0.904 93 Q HN 0.693 nan 8.270 nan 0.000 0.422 94 D N -0.493 119.871 120.400 -0.061 0.000 2.117 94 D HA -0.091 4.545 4.640 -0.007 0.000 0.198 94 D C 1.793 178.036 176.300 -0.096 0.000 0.982 94 D CA 1.157 55.130 54.000 -0.044 0.000 0.828 94 D CB -0.152 40.636 40.800 -0.021 0.000 0.967 94 D HN 0.367 nan 8.370 nan 0.000 0.464 95 I N 0.712 121.185 120.570 -0.162 0.000 2.226 95 I HA -0.236 3.929 4.170 -0.007 0.000 0.245 95 I C 2.080 177.940 176.117 -0.428 0.000 1.100 95 I CA 1.080 62.145 61.300 -0.392 0.000 1.374 95 I CB -0.137 37.648 38.000 -0.358 0.000 1.057 95 I HN -0.042 nan 8.210 nan 0.000 0.413 96 K N 0.703 120.918 120.400 -0.307 0.000 2.209 96 K HA -0.145 4.171 4.320 -0.007 0.000 0.204 96 K C 1.705 178.295 176.600 -0.017 0.000 1.048 96 K CA 1.431 57.534 56.287 -0.308 0.000 0.940 96 K CB -0.293 31.704 32.500 -0.838 0.000 0.729 96 K HN 0.452 nan 8.250 nan 0.000 0.451 97 N N 0.718 119.425 118.700 0.012 0.000 2.142 97 N HA -0.107 4.628 4.740 -0.007 0.000 0.186 97 N C 1.446 177.017 175.510 0.102 0.000 1.023 97 N CA 0.967 54.102 53.050 0.141 0.000 0.852 97 N CB -0.078 38.464 38.487 0.093 0.000 0.998 97 N HN 0.217 nan 8.380 nan 0.000 0.424 98 N N 0.590 119.302 118.700 0.020 0.000 2.104 98 N HA -0.132 4.603 4.740 -0.007 0.000 0.190 98 N C 1.615 177.193 175.510 0.113 0.000 1.024 98 N CA 0.586 53.681 53.050 0.074 0.000 0.853 98 N CB -0.045 38.493 38.487 0.085 0.000 1.008 98 N HN 0.092 nan 8.380 nan 0.000 0.424 99 L N 1.755 123.011 121.223 0.055 0.000 1.994 99 L HA -0.163 4.173 4.340 -0.007 0.000 0.208 99 L C 2.133 179.133 176.870 0.216 0.000 1.071 99 L CA 1.787 56.702 54.840 0.124 0.000 0.745 99 L CB -0.599 41.532 42.059 0.120 0.000 0.892 99 L HN 0.052 nan 8.230 nan 0.000 0.431 100 K N -0.565 120.044 120.400 0.349 0.000 2.009 100 K HA -0.274 4.041 4.320 -0.007 0.000 0.210 100 K C 2.179 178.898 176.600 0.198 0.000 1.049 100 K CA 2.008 58.534 56.287 0.398 0.000 0.929 100 K CB -0.310 32.339 32.500 0.249 0.000 0.714 100 K HN 0.479 nan 8.250 nan 0.000 0.440 101 E N -0.431 119.853 120.200 0.140 0.000 2.153 101 E HA -0.205 4.140 4.350 -0.007 0.000 0.194 101 E C 1.658 178.322 176.600 0.106 0.000 0.988 101 E CA 0.990 57.450 56.400 0.100 0.000 0.811 101 E CB -0.073 29.683 29.700 0.093 0.000 0.746 101 E HN 0.463 nan 8.360 nan 0.000 0.466 102 A N 0.938 123.823 122.820 0.109 0.000 1.854 102 A HA -0.124 4.191 4.320 -0.007 0.000 0.214 102 A C 2.114 179.737 177.584 0.064 0.000 1.192 102 A CA 1.081 53.170 52.037 0.087 0.000 0.611 102 A CB -0.565 18.460 19.000 0.042 0.000 0.832 102 A HN 0.365 nan 8.150 nan 0.000 0.442 103 I N 1.222 121.813 120.570 0.035 0.000 2.127 103 I HA -0.291 3.875 4.170 -0.007 0.000 0.241 103 I C 2.545 178.706 176.117 0.073 0.000 1.075 103 I CA 2.464 63.783 61.300 0.032 0.000 1.334 103 I CB -0.540 37.461 38.000 0.001 0.000 1.040 103 I HN 0.649 nan 8.210 nan 0.000 0.405 104 E N -1.148 119.100 120.200 0.080 0.000 2.077 104 E HA -0.233 4.113 4.350 -0.007 0.000 0.193 104 E C 1.960 178.581 176.600 0.034 0.000 0.989 104 E CA 1.939 58.368 56.400 0.048 0.000 0.800 104 E CB -1.027 28.686 29.700 0.022 0.000 0.746 104 E HN 0.438 nan 8.360 nan 0.000 0.452 105 T N 1.618 116.212 114.554 0.067 0.000 2.746 105 T HA -0.078 4.268 4.350 -0.007 0.000 0.267 105 T C 1.960 176.682 174.700 0.036 0.000 1.039 105 T CA 1.373 63.519 62.100 0.077 0.000 1.142 105 T CB -0.190 68.781 68.868 0.172 0.000 0.866 105 T HN 0.182 nan 8.240 nan 0.000 0.444 106 I N 0.511 121.161 120.570 0.132 0.000 2.202 106 I HA -0.128 4.038 4.170 -0.007 0.000 0.242 106 I C 2.487 178.611 176.117 0.011 0.000 1.091 106 I CA 0.845 62.236 61.300 0.153 0.000 1.368 106 I CB -0.520 37.663 38.000 0.304 0.000 1.058 106 I HN 0.070 nan 8.210 nan 0.000 0.410 107 V N 1.292 121.229 119.914 0.037 0.000 2.287 107 V HA -0.329 3.787 4.120 -0.007 0.000 0.248 107 V C 2.744 178.807 176.094 -0.051 0.000 1.053 107 V CA 2.179 64.486 62.300 0.010 0.000 1.027 107 V CB -1.005 30.836 31.823 0.030 0.000 0.646 107 V HN 0.518 nan 8.190 nan 0.000 0.447 108 A N -0.362 122.415 122.820 -0.072 0.000 2.019 108 A HA -0.074 4.242 4.320 -0.007 0.000 0.219 108 A C 2.309 179.799 177.584 -0.157 0.000 1.164 108 A CA 1.939 53.919 52.037 -0.096 0.000 0.644 108 A CB -0.577 18.375 19.000 -0.079 0.000 0.805 108 A HN 0.601 nan 8.150 nan 0.000 0.449 109 A N -0.754 121.896 122.820 -0.283 0.000 2.067 109 A HA 0.065 4.381 4.320 -0.007 0.000 0.217 109 A C 2.109 179.541 177.584 -0.254 0.000 1.156 109 A CA 1.173 52.945 52.037 -0.441 0.000 0.683 109 A CB -0.500 17.771 19.000 -1.214 0.000 0.808 109 A HN 0.515 nan 8.150 nan 0.000 0.455 110 M N 0.068 119.576 119.600 -0.153 0.000 2.089 110 M HA -0.198 4.277 4.480 -0.007 0.000 0.257 110 M C 2.473 178.744 176.300 -0.049 0.000 1.071 110 M CA 2.112 57.374 55.300 -0.064 0.000 1.096 110 M CB -0.477 32.105 32.600 -0.029 0.000 1.330 110 M HN 0.614 nan 8.290 nan 0.000 0.403 111 S N -0.132 115.534 115.700 -0.057 0.000 2.496 111 S HA -0.015 4.450 4.470 -0.007 0.000 0.224 111 S C 1.407 175.984 174.600 -0.037 0.000 0.996 111 S CA 0.630 58.806 58.200 -0.042 0.000 0.927 111 S CB -0.296 62.879 63.200 -0.042 0.000 0.774 111 S HN 0.449 nan 8.310 nan 0.000 0.524 112 N N 0.978 119.647 118.700 -0.052 0.000 2.415 112 N HA 0.224 4.960 4.740 -0.007 0.000 0.176 112 N C 0.494 175.995 175.510 -0.015 0.000 1.042 112 N CA 0.116 53.144 53.050 -0.036 0.000 0.902 112 N CB -0.092 38.366 38.487 -0.048 0.000 0.986 112 N HN 0.425 nan 8.380 nan 0.000 0.447 113 L N 1.242 122.458 121.223 -0.013 0.000 2.479 113 L HA 0.073 4.409 4.340 -0.007 0.000 0.270 113 L C 0.174 177.057 176.870 0.022 0.000 1.236 113 L CA 0.062 54.916 54.840 0.024 0.000 0.823 113 L CB 0.518 42.605 42.059 0.047 0.000 1.098 113 L HN -0.208 nan 8.230 nan 0.000 0.500 114 V N 1.706 121.639 119.914 0.033 0.000 2.357 114 V HA 0.297 4.413 4.120 -0.007 0.000 0.281 114 V C -1.685 174.426 176.094 0.028 0.000 1.015 114 V CA -1.171 61.144 62.300 0.025 0.000 0.827 114 V CB 1.009 32.845 31.823 0.023 0.000 1.018 114 V HN 0.700 nan 8.190 nan 0.000 0.432 115 P HA 0.476 nan 4.420 nan 0.000 0.276 115 P C -2.920 174.391 177.300 0.018 0.000 1.252 115 P CA -1.813 61.297 63.100 0.017 0.000 0.802 115 P CB 0.647 32.356 31.700 0.015 0.000 1.035 116 P HA 0.086 nan 4.420 nan 0.000 0.271 116 P C -0.468 176.837 177.300 0.009 0.000 1.216 116 P CA -0.039 63.064 63.100 0.005 0.000 0.771 116 P CB 0.429 32.127 31.700 -0.004 0.000 0.864 117 V N 3.789 123.710 119.914 0.013 0.000 2.607 117 V HA 0.202 4.318 4.120 -0.007 0.000 0.289 117 V C 0.608 176.707 176.094 0.008 0.000 1.053 117 V CA -0.192 62.120 62.300 0.019 0.000 0.996 117 V CB 0.847 32.692 31.823 0.038 0.000 0.995 117 V HN 0.470 nan 8.190 nan 0.000 0.476 118 E N 3.035 123.239 120.200 0.007 0.000 2.202 118 E HA 0.499 4.845 4.350 -0.007 0.000 0.272 118 E C -0.615 175.985 176.600 -0.001 0.000 0.951 118 E CA -0.735 55.663 56.400 -0.003 0.000 0.813 118 E CB 2.431 32.127 29.700 -0.007 0.000 1.151 118 E HN 0.476 nan 8.360 nan 0.000 0.398 119 L N 1.169 122.386 121.223 -0.009 0.000 2.483 119 L HA 0.045 4.380 4.340 -0.007 0.000 0.275 119 L C 1.345 178.211 176.870 -0.006 0.000 1.220 119 L CA 0.146 54.982 54.840 -0.007 0.000 0.833 119 L CB 0.381 42.428 42.059 -0.020 0.000 1.102 119 L HN 0.672 nan 8.230 nan 0.000 0.490 120 A N 2.095 124.914 122.820 -0.002 0.000 2.147 120 A HA 0.120 4.436 4.320 -0.007 0.000 0.211 120 A C 0.535 178.119 177.584 -0.001 0.000 1.160 120 A CA 0.302 52.338 52.037 -0.002 0.000 0.781 120 A CB -0.068 18.930 19.000 -0.004 0.000 0.842 120 A HN 0.777 nan 8.150 nan 0.000 0.475 121 N N 0.490 119.190 118.700 0.000 0.000 2.576 121 N HA 0.207 4.943 4.740 -0.007 0.000 0.269 121 N C -2.579 172.932 175.510 0.001 0.000 1.058 121 N CA -1.118 51.937 53.050 0.008 0.000 0.860 121 N CB 1.886 40.383 38.487 0.017 0.000 1.249 121 N HN 0.043 nan 8.380 nan 0.000 0.525 122 P HA -0.127 nan 4.420 nan 0.000 0.226 122 P C 0.490 177.777 177.300 -0.022 0.000 1.146 122 P CA 1.170 64.247 63.100 -0.037 0.000 0.773 122 P CB 0.665 32.356 31.700 -0.015 0.000 0.772 123 E N 0.316 120.555 120.200 0.065 0.000 2.072 123 E HA -0.110 4.235 4.350 -0.007 0.000 0.191 123 E C 1.865 178.559 176.600 0.155 0.000 0.985 123 E CA 0.895 57.403 56.400 0.179 0.000 0.801 123 E CB -0.765 29.015 29.700 0.133 0.000 0.750 123 E HN 0.280 nan 8.360 nan 0.000 0.452 124 N N 0.714 119.445 118.700 0.052 0.000 2.573 124 N HA -0.155 4.581 4.740 -0.007 0.000 0.187 124 N C 1.539 177.022 175.510 -0.046 0.000 1.107 124 N CA 0.584 53.651 53.050 0.028 0.000 0.918 124 N CB 0.016 38.520 38.487 0.027 0.000 0.966 124 N HN 0.146 nan 8.380 nan 0.000 0.448 125 Q N 0.360 120.053 119.800 -0.180 0.000 2.170 125 Q HA -0.041 4.294 4.340 -0.007 0.000 0.203 125 Q C 1.266 177.054 176.000 -0.353 0.000 0.976 125 Q CA 1.395 57.004 55.803 -0.325 0.000 0.858 125 Q CB -0.254 28.177 28.738 -0.513 0.000 0.907 125 Q HN 0.278 nan 8.270 nan 0.000 0.433 126 F N -0.354 119.584 119.950 -0.021 0.000 2.206 126 F HA 0.043 4.565 4.527 -0.007 0.000 0.298 126 F C 2.154 177.918 175.800 -0.061 0.000 1.090 126 F CA 1.022 59.001 58.000 -0.034 0.000 1.323 126 F CB -0.245 38.730 39.000 -0.040 0.000 1.028 126 F HN 0.039 nan 8.300 nan 0.000 0.492 127 R N -0.043 120.491 120.500 0.057 0.000 2.115 127 R HA -0.071 4.264 4.340 -0.007 0.000 0.230 127 R C 2.140 178.471 176.300 0.053 0.000 1.111 127 R CA 1.153 57.221 56.100 -0.053 0.000 0.976 127 R CB -0.764 29.511 30.300 -0.042 0.000 0.870 127 R HN 0.171 nan 8.270 nan 0.000 0.445 128 V N 1.573 121.502 119.914 0.024 0.000 2.343 128 V HA -0.242 3.874 4.120 -0.007 0.000 0.247 128 V C 1.504 177.608 176.094 0.016 0.000 1.051 128 V CA 1.967 64.276 62.300 0.015 0.000 1.036 128 V CB -0.431 31.374 31.823 -0.030 0.000 0.654 128 V HN 0.218 nan 8.190 nan 0.000 0.451 129 D N -1.299 119.111 120.400 0.016 0.000 2.182 129 D HA -0.189 4.447 4.640 -0.007 0.000 0.201 129 D C 1.844 178.165 176.300 0.036 0.000 0.986 129 D CA 1.317 55.330 54.000 0.023 0.000 0.847 129 D CB -0.226 40.608 40.800 0.058 0.000 0.942 129 D HN 0.596 nan 8.370 nan 0.000 0.467 130 Y N 1.254 121.538 120.300 -0.027 0.000 2.109 130 Y HA -0.191 4.354 4.550 -0.008 0.000 0.285 130 Y C 2.139 178.050 175.900 0.017 0.000 1.131 130 Y CA 1.252 59.345 58.100 -0.010 0.000 1.121 130 Y CB -0.308 38.106 38.460 -0.078 0.000 0.987 130 Y HN -0.149 nan 8.280 nan 0.000 0.495 131 I N 0.634 121.240 120.570 0.060 0.000 2.145 131 I HA -0.365 3.800 4.170 -0.007 0.000 0.244 131 I C 2.466 178.494 176.117 -0.148 0.000 1.075 131 I CA 1.747 63.050 61.300 0.004 0.000 1.332 131 I CB -1.623 36.434 38.000 0.095 0.000 1.033 131 I HN 0.396 nan 8.210 nan 0.000 0.410 132 L N 0.643 121.798 121.223 -0.113 0.000 2.056 132 L HA -0.179 4.157 4.340 -0.007 0.000 0.207 132 L C 2.699 179.462 176.870 -0.178 0.000 1.078 132 L CA 1.619 56.385 54.840 -0.124 0.000 0.749 132 L CB -0.810 41.202 42.059 -0.079 0.000 0.901 132 L HN 0.338 nan 8.230 nan 0.000 0.433 133 S N 0.017 115.592 115.700 -0.208 0.000 2.469 133 S HA -0.100 4.365 4.470 -0.007 0.000 0.238 133 S C 1.473 175.893 174.600 -0.300 0.000 0.998 133 S CA 1.054 59.124 58.200 -0.216 0.000 0.957 133 S CB -0.565 62.524 63.200 -0.185 0.000 0.764 133 S HN 0.385 nan 8.310 nan 0.000 0.514 134 V N -2.170 117.482 119.914 -0.436 0.000 3.427 134 V HA 0.426 4.542 4.120 -0.007 0.000 0.305 134 V C 1.762 177.522 176.094 -0.557 0.000 1.412 134 V CA 0.304 62.252 62.300 -0.586 0.000 1.086 134 V CB -0.574 30.679 31.823 -0.950 0.000 0.964 134 V HN 0.399 nan 8.190 nan 0.000 0.439 135 M N 2.007 121.395 119.600 -0.354 0.000 2.110 135 M HA -0.123 4.353 4.480 -0.007 0.000 0.257 135 M C 0.982 177.136 176.300 -0.242 0.000 1.071 135 M CA 2.229 57.372 55.300 -0.261 0.000 1.096 135 M CB -0.137 32.367 32.600 -0.160 0.000 1.300 135 M HN 0.427 nan 8.290 nan 0.000 0.411 136 N N 0.984 119.564 118.700 -0.200 0.000 2.839 136 N HA 0.232 4.968 4.740 -0.007 0.000 0.314 136 N C -1.501 173.913 175.510 -0.161 0.000 1.449 136 N CA -0.037 52.921 53.050 -0.153 0.000 1.050 136 N CB 0.590 39.017 38.487 -0.099 0.000 1.364 136 N HN 0.109 nan 8.380 nan 0.000 0.512 137 V N 1.865 121.639 119.914 -0.234 0.000 2.406 137 V HA 0.176 4.291 4.120 -0.007 0.000 0.272 137 V C -1.018 175.006 176.094 -0.116 0.000 1.043 137 V CA -1.219 60.966 62.300 -0.192 0.000 0.915 137 V CB 1.591 33.241 31.823 -0.288 0.000 0.988 137 V HN 0.185 nan 8.190 nan 0.000 0.466 138 P HA -0.155 nan 4.420 nan 0.000 0.205 138 P C 0.109 177.413 177.300 0.008 0.000 1.046 138 P CA 1.270 64.357 63.100 -0.021 0.000 0.968 138 P CB 0.154 31.849 31.700 -0.009 0.000 0.753 139 D N -0.828 119.591 120.400 0.032 0.000 2.427 139 D HA 0.180 4.816 4.640 -0.007 0.000 0.226 139 D C -0.762 175.604 176.300 0.111 0.000 1.076 139 D CA -0.411 53.630 54.000 0.068 0.000 0.849 139 D CB 0.469 41.301 40.800 0.053 0.000 1.052 139 D HN -0.062 nan 8.370 nan 0.000 0.515 140 F N 2.627 122.502 119.950 -0.126 0.000 2.420 140 F HA 0.095 4.617 4.527 -0.008 0.000 0.352 140 F C 1.314 177.032 175.800 -0.138 0.000 1.108 140 F CA -1.518 56.316 58.000 -0.277 0.000 1.162 140 F CB 0.935 39.556 39.000 -0.632 0.000 1.118 140 F HN 0.257 nan 8.300 nan 0.000 0.510 141 D N 3.296 123.487 120.400 -0.349 0.000 2.348 141 D HA -0.110 4.526 4.640 -0.007 0.000 0.216 141 D C 0.201 176.363 176.300 -0.231 0.000 0.970 141 D CA 0.478 54.351 54.000 -0.212 0.000 0.889 141 D CB -0.559 40.160 40.800 -0.136 0.000 0.912 141 D HN 0.398 nan 8.370 nan 0.000 0.524 142 F N -0.591 118.778 119.950 -0.969 0.000 2.807 142 F HA -0.169 4.354 4.527 -0.007 0.000 0.297 142 F C -1.937 173.703 175.800 -0.268 0.000 1.024 142 F CA -0.179 57.383 58.000 -0.730 0.000 1.008 142 F CB -1.775 37.043 39.000 -0.304 0.000 1.142 142 F HN 0.165 nan 8.300 nan 0.000 0.829 143 P HA 0.088 nan 4.420 nan 0.000 0.274 143 P C -1.775 175.640 177.300 0.193 0.000 1.237 143 P CA -1.048 62.069 63.100 0.029 0.000 0.793 143 P CB 0.767 32.461 31.700 -0.010 0.000 0.977 144 P HA -0.191 nan 4.420 nan 0.000 0.220 144 P C 0.947 178.309 177.300 0.103 0.000 1.144 144 P CA 1.547 64.762 63.100 0.192 0.000 0.800 144 P CB 0.123 31.863 31.700 0.067 0.000 0.772 145 E N -0.460 119.730 120.200 -0.016 0.000 2.047 145 E HA -0.152 4.194 4.350 -0.007 0.000 0.191 145 E C 1.830 178.189 176.600 -0.402 0.000 0.987 145 E CA 0.761 56.974 56.400 -0.313 0.000 0.799 145 E CB -1.290 28.218 29.700 -0.321 0.000 0.752 145 E HN 0.181 nan 8.360 nan 0.000 0.449 146 F N 0.634 120.481 119.950 -0.173 0.000 2.063 146 F HA -0.329 4.194 4.527 -0.007 0.000 0.298 146 F C 1.740 177.476 175.800 -0.106 0.000 1.109 146 F CA 1.652 59.631 58.000 -0.035 0.000 1.212 146 F CB -0.564 38.400 39.000 -0.059 0.000 0.973 146 F HN 0.044 nan 8.300 nan 0.000 0.480 147 Y N 0.541 120.778 120.300 -0.106 0.000 2.242 147 Y HA -0.152 4.394 4.550 -0.008 0.000 0.291 147 Y C 2.466 178.243 175.900 -0.205 0.000 1.137 147 Y CA 1.656 59.637 58.100 -0.199 0.000 1.181 147 Y CB -0.834 37.601 38.460 -0.040 0.000 0.989 147 Y HN 0.209 nan 8.280 nan 0.000 0.527 148 E N -0.840 119.312 120.200 -0.080 0.000 2.028 148 E HA -0.200 4.145 4.350 -0.007 0.000 0.191 148 E C 1.985 178.535 176.600 -0.082 0.000 0.988 148 E CA 1.308 57.639 56.400 -0.115 0.000 0.799 148 E CB -0.256 29.322 29.700 -0.203 0.000 0.755 148 E HN 0.540 nan 8.360 nan 0.000 0.447 149 H N 0.579 119.585 119.070 -0.106 0.000 2.319 149 H HA -0.103 4.449 4.556 -0.008 0.000 0.299 149 H C 2.137 177.421 175.328 -0.074 0.000 1.092 149 H CA 1.402 57.396 56.048 -0.089 0.000 1.302 149 H CB -0.822 28.867 29.762 -0.122 0.000 1.373 149 H HN 0.229 nan 8.280 nan 0.000 0.497 150 A N 1.300 124.068 122.820 -0.087 0.000 1.859 150 A HA -0.269 4.047 4.320 -0.007 0.000 0.217 150 A C 2.430 180.021 177.584 0.012 0.000 1.198 150 A CA 2.227 54.175 52.037 -0.148 0.000 0.629 150 A CB -0.627 18.103 19.000 -0.449 0.000 0.830 150 A HN 0.416 nan 8.150 nan 0.000 0.446 151 K N -0.593 119.821 120.400 0.023 0.000 2.063 151 K HA -0.149 4.166 4.320 -0.007 0.000 0.208 151 K C 2.187 178.866 176.600 0.132 0.000 1.048 151 K CA 1.367 57.719 56.287 0.108 0.000 0.928 151 K CB -0.347 32.197 32.500 0.074 0.000 0.713 151 K HN 0.413 nan 8.250 nan 0.000 0.442 152 A N 1.192 124.070 122.820 0.098 0.000 1.877 152 A HA -0.141 4.174 4.320 -0.007 0.000 0.216 152 A C 2.124 179.769 177.584 0.101 0.000 1.186 152 A CA 1.337 53.427 52.037 0.090 0.000 0.620 152 A CB -0.631 18.425 19.000 0.093 0.000 0.822 152 A HN 0.311 nan 8.150 nan 0.000 0.443 153 L N -1.919 119.379 121.223 0.125 0.000 2.012 153 L HA -0.222 4.114 4.340 -0.007 0.000 0.210 153 L C 2.595 179.589 176.870 0.206 0.000 1.073 153 L CA 1.616 56.539 54.840 0.138 0.000 0.748 153 L CB -0.510 41.630 42.059 0.134 0.000 0.891 153 L HN 0.778 nan 8.230 nan 0.000 0.431 154 W N 1.239 122.535 121.300 -0.006 0.000 2.468 154 W HA -0.179 4.476 4.660 -0.008 0.000 0.262 154 W C 1.567 178.073 176.519 -0.021 0.000 1.241 154 W CA 1.002 58.334 57.345 -0.021 0.000 1.232 154 W CB 0.217 29.655 29.460 -0.037 0.000 1.124 154 W HN 0.304 nan 8.180 nan 0.000 0.597 155 E N -0.490 119.707 120.200 -0.005 0.000 2.472 155 E HA -0.064 4.282 4.350 -0.007 0.000 0.196 155 E C 0.395 176.938 176.600 -0.095 0.000 1.033 155 E CA -0.161 56.166 56.400 -0.123 0.000 0.886 155 E CB -0.007 29.664 29.700 -0.048 0.000 0.944 155 E HN 0.017 nan 8.360 nan 0.000 0.492 156 D N 1.486 121.864 120.400 -0.037 0.000 2.348 156 D HA -0.046 4.589 4.640 -0.007 0.000 0.253 156 D C 0.882 177.157 176.300 -0.042 0.000 1.161 156 D CA 0.127 54.115 54.000 -0.020 0.000 0.876 156 D CB 1.020 41.832 40.800 0.019 0.000 1.160 156 D HN -0.043 nan 8.370 nan 0.000 0.459 157 E N 2.902 123.077 120.200 -0.041 0.000 2.130 157 E HA -0.169 4.177 4.350 -0.007 0.000 0.196 157 E C 1.798 178.394 176.600 -0.006 0.000 0.998 157 E CA 1.096 57.473 56.400 -0.038 0.000 0.806 157 E CB -0.325 29.359 29.700 -0.026 0.000 0.738 157 E HN 0.753 nan 8.360 nan 0.000 0.459 158 G N 1.251 110.057 108.800 0.009 0.000 2.433 158 G HA2 -0.235 3.720 3.960 -0.007 0.000 0.216 158 G HA3 -0.235 3.720 3.960 -0.007 0.000 0.216 158 G C 1.840 176.776 174.900 0.061 0.000 1.186 158 G CA 1.151 46.268 45.100 0.029 0.000 0.779 158 G HN 0.222 nan 8.290 nan 0.000 0.543 159 V N 0.524 120.480 119.914 0.071 0.000 2.568 159 V HA -0.153 3.963 4.120 -0.007 0.000 0.253 159 V C 2.730 178.932 176.094 0.180 0.000 1.072 159 V CA 2.107 64.491 62.300 0.140 0.000 1.084 159 V CB -0.486 31.439 31.823 0.170 0.000 0.676 159 V HN 0.363 nan 8.190 nan 0.000 0.469 160 R N 0.028 120.566 120.500 0.063 0.000 2.075 160 R HA -0.013 4.322 4.340 -0.007 0.000 0.226 160 R C 2.351 178.739 176.300 0.147 0.000 1.114 160 R CA 1.264 57.379 56.100 0.026 0.000 0.972 160 R CB -0.411 29.794 30.300 -0.159 0.000 0.869 160 R HN 0.469 nan 8.270 nan 0.000 0.437 161 A N 0.150 123.028 122.820 0.097 0.000 1.933 161 A HA -0.215 4.101 4.320 -0.007 0.000 0.218 161 A C 2.391 180.056 177.584 0.135 0.000 1.175 161 A CA 1.573 53.667 52.037 0.095 0.000 0.628 161 A CB -1.162 17.873 19.000 0.060 0.000 0.814 161 A HN 0.621 nan 8.150 nan 0.000 0.444 162 C N -1.639 117.763 119.300 0.170 0.000 2.440 162 C HA -0.104 4.352 4.460 -0.007 0.000 0.278 162 C C 2.473 177.655 174.990 0.320 0.000 1.295 162 C CA 1.159 60.307 59.018 0.217 0.000 1.738 162 C CB -1.442 26.412 27.740 0.189 0.000 1.987 162 C HN 0.715 nan 8.230 nan 0.000 0.492 163 Y N 1.757 122.197 120.300 0.233 0.000 2.242 163 Y HA -0.064 4.480 4.550 -0.009 0.000 0.291 163 Y C 2.304 178.290 175.900 0.143 0.000 1.137 163 Y CA 2.073 60.326 58.100 0.255 0.000 1.181 163 Y CB -0.460 38.207 38.460 0.345 0.000 0.989 163 Y HN 0.282 nan 8.280 nan 0.000 0.527 164 E N 0.747 120.940 120.200 -0.013 0.000 2.153 164 E HA -0.168 4.178 4.350 -0.007 0.000 0.194 164 E C 1.441 177.957 176.600 -0.140 0.000 0.988 164 E CA 1.204 57.530 56.400 -0.124 0.000 0.811 164 E CB -0.226 29.484 29.700 0.018 0.000 0.746 164 E HN 0.558 nan 8.360 nan 0.000 0.466 165 R N 0.786 121.258 120.500 -0.047 0.000 2.586 165 R HA 0.097 4.433 4.340 -0.007 0.000 0.306 165 R C 1.756 178.004 176.300 -0.086 0.000 1.079 165 R CA 0.258 56.345 56.100 -0.022 0.000 1.083 165 R CB 0.106 30.449 30.300 0.071 0.000 1.306 165 R HN 0.044 nan 8.270 nan 0.000 0.567 166 S N 1.040 116.566 115.700 -0.291 0.000 2.500 166 S HA -0.158 4.308 4.470 -0.007 0.000 0.239 166 S C 1.611 175.790 174.600 -0.702 0.000 0.989 166 S CA 1.091 58.853 58.200 -0.731 0.000 0.951 166 S CB -0.232 62.596 63.200 -0.619 0.000 0.759 166 S HN 0.446 nan 8.310 nan 0.000 0.523 167 N N 1.543 120.018 118.700 -0.375 0.000 2.571 167 N HA -0.093 4.642 4.740 -0.007 0.000 0.189 167 N C 0.673 176.085 175.510 -0.163 0.000 1.154 167 N CA 0.710 53.601 53.050 -0.266 0.000 0.907 167 N CB -0.381 37.976 38.487 -0.217 0.000 0.977 167 N HN 0.672 nan 8.380 nan 0.000 0.449 168 E N -0.714 119.407 120.200 -0.133 0.000 2.476 168 E HA 0.091 4.437 4.350 -0.007 0.000 0.196 168 E C -0.731 175.963 176.600 0.157 0.000 1.029 168 E CA -0.215 56.211 56.400 0.043 0.000 0.896 168 E CB 0.081 29.851 29.700 0.117 0.000 1.012 168 E HN 0.611 nan 8.360 nan 0.000 0.475 169 Y N -2.714 117.594 120.300 0.013 0.000 2.656 169 Y HA 0.360 4.906 4.550 -0.006 0.000 0.334 169 Y C -1.078 174.834 175.900 0.020 0.000 1.179 169 Y CA -1.649 56.464 58.100 0.021 0.000 1.050 169 Y CB 0.627 39.102 38.460 0.026 0.000 1.308 169 Y HN -0.342 nan 8.280 nan 0.000 0.456 170 Q N 2.588 122.509 119.800 0.202 0.000 2.324 170 Q HA 0.331 4.666 4.340 -0.007 0.000 0.257 170 Q C -1.406 174.673 176.000 0.131 0.000 1.080 170 Q CA 0.012 55.876 55.803 0.102 0.000 0.907 170 Q CB 1.242 30.041 28.738 0.102 0.000 1.274 170 Q HN 0.708 nan 8.270 nan 0.000 0.434 171 L N 3.903 125.128 121.223 0.004 0.000 2.386 171 L HA 0.481 4.816 4.340 -0.007 0.000 0.271 171 L C -0.329 176.569 176.870 0.046 0.000 0.993 171 L CA -0.840 54.031 54.840 0.052 0.000 0.819 171 L CB 1.519 43.558 42.059 -0.033 0.000 1.294 171 L HN 0.556 nan 8.230 nan 0.000 0.414 172 I N -0.005 120.618 120.570 0.088 0.000 2.754 172 I HA 0.187 4.353 4.170 -0.007 0.000 0.285 172 I C 0.172 176.336 176.117 0.079 0.000 1.166 172 I CA -0.067 61.283 61.300 0.083 0.000 1.417 172 I CB 0.496 38.560 38.000 0.107 0.000 1.382 172 I HN 0.664 nan 8.210 nan 0.000 0.588 173 D N 2.698 123.130 120.400 0.055 0.000 2.178 173 D HA -0.133 4.502 4.640 -0.007 0.000 0.201 173 D C 1.711 178.034 176.300 0.039 0.000 0.980 173 D CA 1.616 55.639 54.000 0.039 0.000 0.842 173 D CB -0.139 40.666 40.800 0.008 0.000 0.948 173 D HN 0.848 nan 8.370 nan 0.000 0.472 174 C N -0.357 118.968 119.300 0.042 0.000 2.509 174 C HA 0.671 5.126 4.460 -0.007 0.000 0.301 174 C C 2.276 177.302 174.990 0.060 0.000 1.317 174 C CA -0.694 58.315 59.018 -0.015 0.000 1.667 174 C CB -1.305 26.442 27.740 0.011 0.000 1.717 174 C HN 0.182 nan 8.230 nan 0.000 0.595 175 A N 1.382 124.257 122.820 0.092 0.000 1.824 175 A HA -0.235 4.080 4.320 -0.007 0.000 0.215 175 A C 2.393 179.912 177.584 -0.109 0.000 1.209 175 A CA 1.913 53.971 52.037 0.036 0.000 0.614 175 A CB -1.090 17.976 19.000 0.109 0.000 0.852 175 A HN 0.659 nan 8.150 nan 0.000 0.447 176 Q N -2.108 117.672 119.800 -0.033 0.000 2.197 176 Q HA -0.266 4.069 4.340 -0.007 0.000 0.207 176 Q C 1.898 177.913 176.000 0.025 0.000 0.984 176 Q CA 2.280 58.076 55.803 -0.011 0.000 0.869 176 Q CB -0.295 28.533 28.738 0.151 0.000 0.906 176 Q HN 0.789 nan 8.270 nan 0.000 0.426 177 Y N -0.527 119.687 120.300 -0.143 0.000 2.163 177 Y HA -0.214 4.331 4.550 -0.009 0.000 0.288 177 Y C 1.487 177.236 175.900 -0.253 0.000 1.136 177 Y CA 1.675 59.633 58.100 -0.237 0.000 1.147 177 Y CB -0.189 38.023 38.460 -0.414 0.000 0.987 177 Y HN 0.109 nan 8.280 nan 0.000 0.509 178 F N -0.317 119.671 119.950 0.064 0.000 2.234 178 F HA -0.082 4.442 4.527 -0.005 0.000 0.296 178 F C 2.052 177.740 175.800 -0.187 0.000 1.089 178 F CA 0.942 58.912 58.000 -0.049 0.000 1.343 178 F CB -0.902 38.120 39.000 0.037 0.000 1.040 178 F HN 0.013 nan 8.300 nan 0.000 0.498 179 L N -0.441 120.671 121.223 -0.185 0.000 2.201 179 L HA -0.190 4.146 4.340 -0.007 0.000 0.212 179 L C 1.679 178.430 176.870 -0.198 0.000 1.105 179 L CA 1.048 55.573 54.840 -0.524 0.000 0.775 179 L CB -0.544 40.530 42.059 -1.642 0.000 0.913 179 L HN 0.003 nan 8.230 nan 0.000 0.440 180 D N 0.498 120.889 120.400 -0.015 0.000 2.348 180 D HA -0.086 4.549 4.640 -0.007 0.000 0.216 180 D C 1.156 177.450 176.300 -0.009 0.000 0.970 180 D CA 0.881 54.947 54.000 0.109 0.000 0.889 180 D CB 0.145 40.986 40.800 0.068 0.000 0.912 180 D HN 0.477 nan 8.370 nan 0.000 0.524 181 K N -0.006 120.354 120.400 -0.068 0.000 3.084 181 K HA 0.278 4.594 4.320 -0.007 0.000 0.210 181 K C 0.963 177.532 176.600 -0.052 0.000 1.137 181 K CA -0.146 56.097 56.287 -0.074 0.000 1.010 181 K CB 0.189 32.605 32.500 -0.140 0.000 0.806 181 K HN -0.054 nan 8.250 nan 0.000 0.460 182 I N 1.166 121.725 120.570 -0.019 0.000 2.179 182 I HA -0.255 3.911 4.170 -0.007 0.000 0.242 182 I C 1.205 177.273 176.117 -0.082 0.000 1.088 182 I CA 1.288 62.589 61.300 0.001 0.000 1.357 182 I CB -0.114 37.923 38.000 0.060 0.000 1.051 182 I HN 0.291 nan 8.210 nan 0.000 0.409 183 D N 0.260 120.622 120.400 -0.063 0.000 2.311 183 D HA -0.125 4.510 4.640 -0.007 0.000 0.212 183 D C 2.073 178.295 176.300 -0.130 0.000 0.972 183 D CA 0.903 54.847 54.000 -0.092 0.000 0.887 183 D CB 0.049 40.821 40.800 -0.047 0.000 0.915 183 D HN 0.174 nan 8.370 nan 0.000 0.497 184 V N 0.092 119.923 119.914 -0.139 0.000 2.575 184 V HA -0.018 4.098 4.120 -0.007 0.000 0.242 184 V C 2.264 178.152 176.094 -0.343 0.000 1.045 184 V CA 0.482 62.703 62.300 -0.132 0.000 1.065 184 V CB 0.037 31.834 31.823 -0.044 0.000 0.717 184 V HN 0.149 nan 8.190 nan 0.000 0.467 185 I N 1.266 121.505 120.570 -0.552 0.000 2.546 185 I HA -0.191 3.974 4.170 -0.007 0.000 0.255 185 I C 2.456 178.137 176.117 -0.727 0.000 1.163 185 I CA 1.366 62.055 61.300 -1.018 0.000 1.457 185 I CB -0.458 37.143 38.000 -0.665 0.000 1.092 185 I HN 0.410 nan 8.210 nan 0.000 0.434 186 K N 0.643 120.620 120.400 -0.704 0.000 2.283 186 K HA -0.073 4.242 4.320 -0.007 0.000 0.202 186 K C 0.716 177.016 176.600 -0.499 0.000 1.048 186 K CA 0.540 56.221 56.287 -1.010 0.000 0.948 186 K CB -0.154 31.619 32.500 -1.212 0.000 0.742 186 K HN 0.219 nan 8.250 nan 0.000 0.458 187 Q N 1.660 121.288 119.800 -0.286 0.000 2.395 187 Q HA -0.024 4.312 4.340 -0.007 0.000 0.271 187 Q C 0.200 176.169 176.000 -0.052 0.000 1.026 187 Q CA 0.386 56.117 55.803 -0.121 0.000 0.900 187 Q CB 0.841 29.557 28.738 -0.037 0.000 1.266 187 Q HN 0.242 nan 8.270 nan 0.000 0.430 188 D N 0.792 121.172 120.400 -0.032 0.000 2.323 188 D HA -0.083 4.553 4.640 -0.007 0.000 0.209 188 D C 0.509 176.818 176.300 0.014 0.000 0.973 188 D CA 0.778 54.773 54.000 -0.008 0.000 0.874 188 D CB 0.118 40.908 40.800 -0.016 0.000 0.930 188 D HN 0.613 nan 8.370 nan 0.000 0.521 189 D N -1.270 119.142 120.400 0.020 0.000 2.368 189 D HA -0.078 4.558 4.640 -0.007 0.000 0.218 189 D C 0.366 176.684 176.300 0.031 0.000 1.112 189 D CA -0.598 53.410 54.000 0.013 0.000 0.834 189 D CB -0.587 40.213 40.800 0.000 0.000 0.953 189 D HN 0.059 nan 8.370 nan 0.000 0.505 190 Y N 1.572 121.836 120.300 -0.061 0.000 2.632 190 Y HA 0.284 4.829 4.550 -0.008 0.000 0.329 190 Y C -0.836 175.038 175.900 -0.043 0.000 1.174 190 Y CA -0.537 57.529 58.100 -0.057 0.000 1.469 190 Y CB 0.553 38.966 38.460 -0.078 0.000 1.242 190 Y HN -0.137 nan 8.280 nan 0.000 0.540 191 V N 9.451 128.983 119.914 -0.638 0.000 2.444 191 V HA 0.328 4.444 4.120 -0.007 0.000 0.294 191 V C -2.170 173.466 176.094 -0.763 0.000 1.022 191 V CA -2.089 59.849 62.300 -0.603 0.000 0.850 191 V CB 1.470 33.135 31.823 -0.263 0.000 0.992 191 V HN 0.742 nan 8.190 nan 0.000 0.426 192 P HA 0.149 nan 4.420 nan 0.000 0.267 192 P C 0.087 177.315 177.300 -0.119 0.000 1.205 192 P CA 0.246 63.141 63.100 -0.342 0.000 0.765 192 P CB 0.458 32.055 31.700 -0.171 0.000 0.828 193 S N 1.604 117.314 115.700 0.018 0.000 2.655 193 S HA 0.158 4.624 4.470 -0.007 0.000 0.265 193 S C 0.898 175.521 174.600 0.038 0.000 1.240 193 S CA -0.324 57.898 58.200 0.037 0.000 0.986 193 S CB 0.639 63.895 63.200 0.093 0.000 0.985 193 S HN 0.294 nan 8.310 nan 0.000 0.562 194 D N 0.259 120.668 120.400 0.014 0.000 2.117 194 D HA -0.089 4.546 4.640 -0.007 0.000 0.197 194 D C 1.935 178.236 176.300 0.000 0.000 0.987 194 D CA 1.425 55.421 54.000 -0.007 0.000 0.829 194 D CB -0.396 40.387 40.800 -0.027 0.000 0.961 194 D HN 0.681 nan 8.370 nan 0.000 0.460 195 Q N 0.686 120.499 119.800 0.022 0.000 2.170 195 Q HA -0.125 4.211 4.340 -0.007 0.000 0.203 195 Q C 1.161 177.151 176.000 -0.016 0.000 0.976 195 Q CA 1.350 57.147 55.803 -0.011 0.000 0.858 195 Q CB -0.158 28.607 28.738 0.045 0.000 0.907 195 Q HN 0.141 nan 8.270 nan 0.000 0.433 196 D N -0.549 119.944 120.400 0.155 0.000 2.144 196 D HA -0.119 4.516 4.640 -0.007 0.000 0.199 196 D C 1.651 178.092 176.300 0.236 0.000 0.984 196 D CA 0.999 55.193 54.000 0.322 0.000 0.834 196 D CB -0.063 40.996 40.800 0.432 0.000 0.955 196 D HN 0.317 nan 8.370 nan 0.000 0.465 197 L N 0.009 121.299 121.223 0.111 0.000 2.156 197 L HA -0.047 4.288 4.340 -0.007 0.000 0.208 197 L C 2.430 179.312 176.870 0.019 0.000 1.095 197 L CA 0.442 55.320 54.840 0.064 0.000 0.770 197 L CB -0.322 41.744 42.059 0.012 0.000 0.914 197 L HN 0.060 nan 8.230 nan 0.000 0.439 198 L N -0.447 120.757 121.223 -0.032 0.000 2.046 198 L HA -0.160 4.176 4.340 -0.007 0.000 0.208 198 L C 2.899 179.711 176.870 -0.096 0.000 1.077 198 L CA 1.042 55.836 54.840 -0.077 0.000 0.747 198 L CB -0.494 41.498 42.059 -0.112 0.000 0.896 198 L HN 0.279 nan 8.230 nan 0.000 0.432 199 R N -0.167 120.235 120.500 -0.163 0.000 2.119 199 R HA -0.014 4.322 4.340 -0.007 0.000 0.222 199 R C 1.067 177.394 176.300 0.045 0.000 1.088 199 R CA 0.236 56.202 56.100 -0.225 0.000 0.984 199 R CB -1.218 28.662 30.300 -0.700 0.000 0.884 199 R HN 0.351 nan 8.270 nan 0.000 0.447 200 C N 3.483 122.920 119.300 0.227 0.000 2.538 200 C HA 0.062 4.518 4.460 -0.007 0.000 0.408 200 C C 0.901 175.978 174.990 0.145 0.000 1.421 200 C CA -0.294 58.896 59.018 0.286 0.000 1.642 200 C CB -0.643 27.208 27.740 0.185 0.000 2.553 200 C HN 0.345 nan 8.230 nan 0.000 0.604 201 R N 4.536 125.124 120.500 0.147 0.000 2.437 201 R HA 0.727 5.063 4.340 -0.007 0.000 0.310 201 R C -1.809 174.533 176.300 0.070 0.000 0.955 201 R CA -0.506 55.649 56.100 0.092 0.000 0.851 201 R CB 1.362 31.720 30.300 0.096 0.000 1.161 201 R HN 0.680 nan 8.270 nan 0.000 0.446 202 V N 6.145 126.091 119.914 0.052 0.000 2.567 202 V HA 0.188 4.304 4.120 -0.007 0.000 0.298 202 V C -0.415 175.711 176.094 0.054 0.000 1.047 202 V CA -0.941 61.386 62.300 0.045 0.000 0.880 202 V CB 1.701 33.538 31.823 0.023 0.000 1.009 202 V HN 0.748 nan 8.190 nan 0.000 0.429 203 L N 5.132 126.394 121.223 0.065 0.000 2.559 203 L HA 0.206 4.541 4.340 -0.007 0.000 0.282 203 L C 0.623 177.557 176.870 0.106 0.000 1.232 203 L CA 1.403 56.292 54.840 0.082 0.000 0.885 203 L CB 0.780 42.886 42.059 0.078 0.000 1.131 203 L HN 0.781 nan 8.230 nan 0.000 0.498 204 T N 4.062 118.698 114.554 0.136 0.000 2.767 204 T HA 0.390 4.736 4.350 -0.007 0.000 0.288 204 T C -0.204 174.623 174.700 0.212 0.000 0.963 204 T CA -0.373 61.853 62.100 0.209 0.000 1.019 204 T CB 0.825 69.827 68.868 0.224 0.000 0.923 204 T HN 0.631 nan 8.240 nan 0.000 0.468 205 S N 2.638 118.494 115.700 0.260 0.000 2.779 205 S HA 0.715 5.181 4.470 -0.007 0.000 0.293 205 S C 0.097 174.753 174.600 0.093 0.000 1.150 205 S CA 0.350 58.647 58.200 0.161 0.000 1.057 205 S CB -0.045 63.231 63.200 0.126 0.000 1.021 205 S HN 1.345 nan 8.310 nan 0.000 0.485 206 G N 3.726 112.515 108.800 -0.018 0.000 2.422 206 G HA2 -0.023 3.933 3.960 -0.007 0.000 0.607 206 G HA3 -0.023 3.933 3.960 -0.007 0.000 0.607 206 G C -1.358 173.327 174.900 -0.359 0.000 1.270 206 G CA -0.565 44.410 45.100 -0.209 0.000 0.992 206 G HN 0.849 nan 8.290 nan 0.000 0.499 207 I N -0.094 120.174 120.570 -0.503 0.000 2.493 207 I HA 0.668 4.834 4.170 -0.007 0.000 0.298 207 I C -0.732 174.997 176.117 -0.646 0.000 0.998 207 I CA -0.616 60.474 61.300 -0.351 0.000 1.137 207 I CB 1.629 39.590 38.000 -0.065 0.000 1.310 207 I HN 0.319 nan 8.210 nan 0.000 0.445 208 F N 3.167 123.203 119.950 0.144 0.000 2.547 208 F HA 0.391 4.913 4.527 -0.008 0.000 0.316 208 F C 0.125 175.928 175.800 0.004 0.000 1.121 208 F CA -0.771 57.273 58.000 0.074 0.000 0.911 208 F CB 1.689 40.712 39.000 0.039 0.000 1.179 208 F HN 0.372 nan 8.300 nan 0.000 0.443 209 E N 1.223 121.477 120.200 0.089 0.000 2.204 209 E HA 0.664 5.010 4.350 -0.007 0.000 0.276 209 E C -1.255 175.247 176.600 -0.164 0.000 0.974 209 E CA -0.388 55.855 56.400 -0.263 0.000 0.815 209 E CB 1.311 30.832 29.700 -0.298 0.000 1.119 209 E HN 0.638 nan 8.360 nan 0.000 0.393 210 T N 4.322 118.739 114.554 -0.228 0.000 2.949 210 T HA 0.298 4.644 4.350 -0.007 0.000 0.300 210 T C -1.111 173.539 174.700 -0.083 0.000 0.988 210 T CA -0.814 61.236 62.100 -0.084 0.000 0.993 210 T CB 0.981 69.861 68.868 0.020 0.000 0.984 210 T HN 0.340 nan 8.240 nan 0.000 0.442 211 K N 3.257 123.596 120.400 -0.103 0.000 2.185 211 K HA 0.748 5.064 4.320 -0.007 0.000 0.269 211 K C -0.699 175.966 176.600 0.109 0.000 0.987 211 K CA -0.725 55.478 56.287 -0.140 0.000 0.865 211 K CB 1.178 33.513 32.500 -0.275 0.000 1.090 211 K HN 0.607 nan 8.250 nan 0.000 0.450 212 F N -0.930 119.060 119.950 0.066 0.000 2.754 212 F HA 0.525 5.048 4.527 -0.007 0.000 0.320 212 F C -1.344 174.578 175.800 0.203 0.000 1.156 212 F CA -1.177 56.887 58.000 0.106 0.000 0.950 212 F CB 1.608 40.655 39.000 0.079 0.000 1.388 212 F HN 0.328 nan 8.300 nan 0.000 0.485 213 Q N 1.007 121.104 119.800 0.494 0.000 2.331 213 Q HA 0.706 5.042 4.340 -0.007 0.000 0.272 213 Q C -2.084 174.122 176.000 0.344 0.000 1.062 213 Q CA -0.976 55.043 55.803 0.360 0.000 0.806 213 Q CB 3.037 31.894 28.738 0.199 0.000 1.312 213 Q HN 0.719 nan 8.270 nan 0.000 0.431 214 V N 4.036 124.155 119.914 0.342 0.000 2.340 214 V HA 0.233 4.348 4.120 -0.007 0.000 0.277 214 V C -1.049 175.157 176.094 0.186 0.000 1.017 214 V CA -0.621 61.786 62.300 0.177 0.000 0.820 214 V CB 1.396 33.272 31.823 0.088 0.000 1.028 214 V HN 0.953 nan 8.190 nan 0.000 0.436 215 D N 3.867 124.345 120.400 0.130 0.000 2.718 215 D HA -0.178 4.458 4.640 -0.007 0.000 0.242 215 D C 0.678 177.025 176.300 0.079 0.000 1.123 215 D CA 0.935 54.993 54.000 0.097 0.000 0.690 215 D CB -0.742 40.109 40.800 0.086 0.000 1.059 215 D HN 0.930 nan 8.370 nan 0.000 0.429 216 K N -2.453 117.992 120.400 0.075 0.000 3.071 216 K HA -0.207 4.108 4.320 -0.007 0.000 0.265 216 K C -0.570 176.031 176.600 0.002 0.000 1.060 216 K CA 0.770 57.080 56.287 0.039 0.000 0.767 216 K CB -1.021 31.493 32.500 0.023 0.000 1.241 216 K HN 0.268 nan 8.250 nan 0.000 0.486 217 V N 1.665 121.589 119.914 0.016 0.000 2.482 217 V HA 0.180 4.296 4.120 -0.007 0.000 0.295 217 V C 0.195 176.162 176.094 -0.212 0.000 1.026 217 V CA -1.016 61.209 62.300 -0.127 0.000 0.856 217 V CB 1.636 33.401 31.823 -0.096 0.000 1.001 217 V HN 0.224 nan 8.190 nan 0.000 0.424 218 N N 3.784 122.287 118.700 -0.328 0.000 2.508 218 N HA 0.450 5.185 4.740 -0.007 0.000 0.264 218 N C -1.163 173.978 175.510 -0.616 0.000 1.216 218 N CA 0.363 53.243 53.050 -0.283 0.000 0.943 218 N CB 1.123 39.530 38.487 -0.134 0.000 1.113 218 N HN 0.432 nan 8.380 nan 0.000 0.447 219 F N 0.285 120.078 119.950 -0.261 0.000 2.557 219 F HA 0.250 4.773 4.527 -0.006 0.000 0.316 219 F C 0.201 175.853 175.800 -0.246 0.000 1.141 219 F CA -0.706 57.074 58.000 -0.366 0.000 0.922 219 F CB 1.368 39.813 39.000 -0.925 0.000 1.194 219 F HN 0.302 nan 8.300 nan 0.000 0.443 220 H N 4.534 123.545 119.070 -0.099 0.000 2.541 220 H HA 0.452 5.003 4.556 -0.008 0.000 0.316 220 H C -0.477 174.773 175.328 -0.130 0.000 1.043 220 H CA -0.731 55.227 56.048 -0.151 0.000 1.232 220 H CB 1.577 31.292 29.762 -0.077 0.000 1.406 220 H HN 0.389 nan 8.280 nan 0.000 0.469 221 M N 3.696 123.232 119.600 -0.107 0.000 2.238 221 M HA 0.265 4.741 4.480 -0.007 0.000 0.350 221 M C -1.222 174.917 176.300 -0.269 0.000 1.138 221 M CA -0.541 54.747 55.300 -0.020 0.000 1.040 221 M CB 1.107 33.797 32.600 0.149 0.000 1.639 221 M HN 0.441 nan 8.290 nan 0.000 0.451 222 F N 1.406 121.421 119.950 0.108 0.000 2.449 222 F HA 0.298 4.820 4.527 -0.008 0.000 0.342 222 F C -0.009 175.824 175.800 0.055 0.000 1.127 222 F CA -0.865 57.184 58.000 0.083 0.000 0.975 222 F CB 1.202 40.239 39.000 0.061 0.000 1.146 222 F HN 0.399 nan 8.300 nan 0.000 0.444 223 D N 3.307 123.850 120.400 0.238 0.000 2.308 223 D HA 0.563 5.199 4.640 -0.007 0.000 0.242 223 D C -1.033 175.384 176.300 0.194 0.000 1.059 223 D CA -0.277 53.833 54.000 0.182 0.000 0.830 223 D CB 1.636 42.550 40.800 0.191 0.000 1.161 223 D HN 0.319 nan 8.370 nan 0.000 0.494 224 V N 0.671 120.661 119.914 0.126 0.000 3.113 224 V HA 0.953 5.069 4.120 -0.007 0.000 0.316 224 V C 0.616 176.858 176.094 0.247 0.000 1.125 224 V CA -1.018 61.385 62.300 0.171 0.000 1.026 224 V CB 1.416 33.313 31.823 0.124 0.000 1.080 224 V HN 0.512 nan 8.190 nan 0.000 0.444 225 G N 0.093 109.080 108.800 0.312 0.000 2.390 225 G HA2 0.487 4.442 3.960 -0.007 0.000 0.270 225 G HA3 0.487 4.442 3.960 -0.007 0.000 0.270 225 G C 0.710 175.852 174.900 0.404 0.000 1.211 225 G CA -0.014 45.255 45.100 0.281 0.000 0.842 225 G HN 1.518 nan 8.290 nan 0.000 0.519 226 G N 0.812 109.799 108.800 0.311 0.000 3.088 226 G HA2 0.111 4.066 3.960 -0.007 0.000 0.217 226 G HA3 0.111 4.066 3.960 -0.007 0.000 0.217 226 G C 0.694 175.718 174.900 0.207 0.000 1.159 226 G CA -0.194 45.130 45.100 0.372 0.000 0.760 226 G HN 0.592 nan 8.290 nan 0.000 0.550 227 Q N -0.060 119.818 119.800 0.130 0.000 2.394 227 Q HA 0.265 4.601 4.340 -0.007 0.000 0.248 227 Q C 1.185 177.183 176.000 -0.004 0.000 0.992 227 Q CA -0.486 55.355 55.803 0.065 0.000 0.888 227 Q CB 1.166 29.940 28.738 0.060 0.000 1.257 227 Q HN 0.185 nan 8.270 nan 0.000 0.462 228 R N 1.186 121.677 120.500 -0.014 0.000 2.133 228 R HA -0.234 4.101 4.340 -0.007 0.000 0.245 228 R C 1.198 177.442 176.300 -0.093 0.000 1.137 228 R CA 1.926 57.990 56.100 -0.060 0.000 0.947 228 R CB -0.143 30.142 30.300 -0.025 0.000 0.865 228 R HN 0.679 nan 8.270 nan 0.000 0.437 229 D N 0.003 120.371 120.400 -0.053 0.000 2.218 229 D HA -0.117 4.519 4.640 -0.007 0.000 0.204 229 D C 1.792 178.047 176.300 -0.075 0.000 0.976 229 D CA 0.922 54.889 54.000 -0.054 0.000 0.853 229 D CB 0.005 40.792 40.800 -0.022 0.000 0.939 229 D HN 0.274 nan 8.370 nan 0.000 0.481 230 E N 0.765 120.922 120.200 -0.070 0.000 2.112 230 E HA -0.039 4.307 4.350 -0.007 0.000 0.190 230 E C 2.111 178.586 176.600 -0.208 0.000 0.979 230 E CA 0.164 56.531 56.400 -0.055 0.000 0.814 230 E CB -0.144 29.591 29.700 0.057 0.000 0.762 230 E HN 0.348 nan 8.360 nan 0.000 0.460 231 R N 1.188 121.398 120.500 -0.482 0.000 2.198 231 R HA -0.216 4.120 4.340 -0.007 0.000 0.258 231 R C 2.216 178.088 176.300 -0.714 0.000 1.173 231 R CA 1.598 56.998 56.100 -1.167 0.000 0.991 231 R CB -0.929 28.749 30.300 -1.036 0.000 0.879 231 R HN 0.306 nan 8.270 nan 0.000 0.460 232 R N 1.387 121.682 120.500 -0.341 0.000 2.341 232 R HA -0.077 4.259 4.340 -0.007 0.000 0.213 232 R C 1.112 177.328 176.300 -0.140 0.000 1.082 232 R CA 1.353 57.334 56.100 -0.198 0.000 1.017 232 R CB -0.127 30.095 30.300 -0.130 0.000 0.860 232 R HN 0.214 nan 8.270 nan 0.000 0.473 233 K N -0.628 119.721 120.400 -0.086 0.000 2.361 233 K HA 0.052 4.368 4.320 -0.007 0.000 0.194 233 K C 1.113 177.761 176.600 0.079 0.000 1.032 233 K CA 0.042 56.325 56.287 -0.007 0.000 1.048 233 K CB 0.125 32.644 32.500 0.031 0.000 0.842 233 K HN 0.097 nan 8.250 nan 0.000 0.526 234 W N 1.453 122.658 121.300 -0.159 0.000 2.321 234 W HA -0.169 4.486 4.660 -0.007 0.000 0.306 234 W C 1.903 178.053 176.519 -0.616 0.000 1.217 234 W CA 0.136 57.369 57.345 -0.187 0.000 1.257 234 W CB -1.082 28.380 29.460 0.002 0.000 1.145 234 W HN 0.050 nan 8.180 nan 0.000 0.509 235 I N 1.180 121.371 120.570 -0.632 0.000 2.236 235 I HA -0.359 3.807 4.170 -0.007 0.000 0.249 235 I C 2.201 177.980 176.117 -0.564 0.000 1.102 235 I CA 1.892 62.605 61.300 -0.979 0.000 1.365 235 I CB -0.645 37.007 38.000 -0.580 0.000 1.051 235 I HN 0.116 nan 8.210 nan 0.000 0.420 236 Q N -1.097 118.510 119.800 -0.321 0.000 2.439 236 Q HA -0.174 4.161 4.340 -0.007 0.000 0.211 236 Q C 1.893 177.770 176.000 -0.204 0.000 0.978 236 Q CA 1.429 57.100 55.803 -0.220 0.000 0.897 236 Q CB -0.203 28.445 28.738 -0.149 0.000 0.956 236 Q HN 0.591 nan 8.270 nan 0.000 0.483 237 C N -1.242 117.948 119.300 -0.184 0.000 3.392 237 C HA 0.175 4.630 4.460 -0.007 0.000 0.301 237 C C 1.693 176.722 174.990 0.064 0.000 1.354 237 C CA -0.668 58.248 59.018 -0.169 0.000 1.732 237 C CB -0.407 27.171 27.740 -0.270 0.000 2.269 237 C HN 0.408 nan 8.230 nan 0.000 0.673 238 F N 2.111 121.996 119.950 -0.110 0.000 2.161 238 F HA -0.055 4.467 4.527 -0.007 0.000 0.300 238 F C 1.486 177.247 175.800 -0.065 0.000 1.089 238 F CA 0.747 58.714 58.000 -0.054 0.000 1.282 238 F CB -1.106 37.889 39.000 -0.007 0.000 1.010 238 F HN 0.323 nan 8.300 nan 0.000 0.485 239 N N 1.290 120.042 118.700 0.087 0.000 2.442 239 N HA -0.072 4.664 4.740 -0.007 0.000 0.265 239 N C -0.918 174.588 175.510 -0.008 0.000 1.138 239 N CA 0.245 53.303 53.050 0.014 0.000 0.956 239 N CB 0.173 38.633 38.487 -0.044 0.000 1.067 239 N HN 0.129 nan 8.380 nan 0.000 0.474 240 D N 1.250 121.651 120.400 0.002 0.000 2.872 240 D HA -0.151 4.485 4.640 -0.007 0.000 0.248 240 D C -1.008 175.293 176.300 0.002 0.000 1.104 240 D CA 0.344 54.343 54.000 -0.003 0.000 0.784 240 D CB -1.024 39.768 40.800 -0.014 0.000 1.036 240 D HN 0.202 nan 8.370 nan 0.000 0.426 241 V N 0.494 120.417 119.914 0.015 0.000 2.540 241 V HA 0.328 4.443 4.120 -0.007 0.000 0.302 241 V C 1.457 177.575 176.094 0.041 0.000 1.035 241 V CA 0.041 62.359 62.300 0.030 0.000 0.873 241 V CB 2.094 33.928 31.823 0.020 0.000 0.992 241 V HN 0.338 nan 8.190 nan 0.000 0.428 242 T N 5.120 119.712 114.554 0.064 0.000 2.701 242 T HA 0.245 4.590 4.350 -0.007 0.000 0.263 242 T C 0.469 175.191 174.700 0.037 0.000 1.040 242 T CA 1.574 63.702 62.100 0.047 0.000 1.147 242 T CB 0.009 68.900 68.868 0.039 0.000 0.865 242 T HN 1.192 nan 8.240 nan 0.000 0.426 243 A N -0.465 122.389 122.820 0.056 0.000 2.601 243 A HA 0.695 5.011 4.320 -0.007 0.000 0.291 243 A C -1.706 175.925 177.584 0.079 0.000 1.075 243 A CA -0.832 51.250 52.037 0.074 0.000 0.671 243 A CB 0.899 19.945 19.000 0.076 0.000 1.277 243 A HN 0.260 nan 8.150 nan 0.000 0.417 244 I N 0.706 121.330 120.570 0.091 0.000 2.460 244 I HA 0.437 4.602 4.170 -0.007 0.000 0.298 244 I C -0.782 175.386 176.117 0.085 0.000 0.989 244 I CA -0.525 60.821 61.300 0.077 0.000 1.173 244 I CB 1.741 39.781 38.000 0.066 0.000 1.338 244 I HN 0.462 nan 8.210 nan 0.000 0.456 245 I N 5.832 126.408 120.570 0.010 0.000 2.388 245 I HA 0.211 4.377 4.170 -0.007 0.000 0.281 245 I C -0.791 175.278 176.117 -0.079 0.000 1.046 245 I CA -0.373 60.846 61.300 -0.136 0.000 1.187 245 I CB 0.766 38.573 38.000 -0.322 0.000 1.351 245 I HN 0.361 nan 8.210 nan 0.000 0.472 246 F N 7.480 127.372 119.950 -0.097 0.000 2.411 246 F HA 0.456 4.978 4.527 -0.008 0.000 0.355 246 F C -0.110 175.650 175.800 -0.067 0.000 1.117 246 F CA -0.375 57.617 58.000 -0.013 0.000 1.139 246 F CB 0.900 40.008 39.000 0.180 0.000 1.120 246 F HN 0.014 nan 8.300 nan 0.000 0.493 247 V N 6.698 126.346 119.914 -0.443 0.000 2.472 247 V HA 0.577 4.692 4.120 -0.007 0.000 0.290 247 V C -0.453 175.442 176.094 -0.332 0.000 1.037 247 V CA -0.743 61.402 62.300 -0.258 0.000 0.908 247 V CB 1.437 33.157 31.823 -0.171 0.000 0.985 247 V HN 0.537 nan 8.190 nan 0.000 0.454 248 V N 2.678 122.490 119.914 -0.169 0.000 2.789 248 V HA 0.690 4.805 4.120 -0.007 0.000 0.311 248 V C 0.266 176.328 176.094 -0.054 0.000 1.073 248 V CA -0.728 61.499 62.300 -0.122 0.000 0.921 248 V CB 2.093 33.794 31.823 -0.204 0.000 1.009 248 V HN 0.957 nan 8.190 nan 0.000 0.426 249 A N 2.224 125.041 122.820 -0.005 0.000 3.015 249 A HA 0.423 4.738 4.320 -0.007 0.000 0.293 249 A C 1.353 178.950 177.584 0.022 0.000 1.572 249 A CA -0.076 51.965 52.037 0.007 0.000 1.274 249 A CB -0.270 18.739 19.000 0.014 0.000 1.156 249 A HN 0.868 nan 8.150 nan 0.000 0.562 250 S N 1.135 116.840 115.700 0.009 0.000 2.380 250 S HA -0.232 4.234 4.470 -0.007 0.000 0.229 250 S C 2.289 176.932 174.600 0.073 0.000 1.043 250 S CA 2.092 60.307 58.200 0.024 0.000 1.038 250 S CB -0.308 62.901 63.200 0.014 0.000 0.872 250 S HN 1.126 nan 8.310 nan 0.000 0.456 251 S N 0.977 116.708 115.700 0.052 0.000 2.507 251 S HA 0.059 4.525 4.470 -0.007 0.000 0.235 251 S C 1.127 175.699 174.600 -0.047 0.000 0.988 251 S CA 0.540 58.766 58.200 0.044 0.000 0.944 251 S CB -0.298 62.902 63.200 -0.000 0.000 0.762 251 S HN 0.270 nan 8.310 nan 0.000 0.526 252 S N 1.810 117.494 115.700 -0.026 0.000 2.667 252 S HA 0.239 4.705 4.470 -0.007 0.000 0.251 252 S C 0.684 175.241 174.600 -0.072 0.000 1.075 252 S CA -0.532 57.616 58.200 -0.086 0.000 1.130 252 S CB -0.663 62.520 63.200 -0.027 0.000 0.795 252 S HN 0.836 nan 8.310 nan 0.000 0.462 253 Y N 1.335 121.565 120.300 -0.117 0.000 2.457 253 Y HA 0.110 4.656 4.550 -0.008 0.000 0.292 253 Y C 1.255 176.965 175.900 -0.317 0.000 1.125 253 Y CA 0.900 58.931 58.100 -0.114 0.000 1.254 253 Y CB -0.599 37.758 38.460 -0.172 0.000 1.012 253 Y HN 0.325 nan 8.280 nan 0.000 0.555 254 N N 0.184 118.322 118.700 -0.935 0.000 2.214 254 N HA 0.176 4.911 4.740 -0.007 0.000 0.214 254 N C -0.503 174.733 175.510 -0.458 0.000 1.132 254 N CA -0.016 52.353 53.050 -1.134 0.000 0.856 254 N CB -0.136 37.672 38.487 -1.132 0.000 1.020 254 N HN 0.403 nan 8.380 nan 0.000 0.509 255 M N -0.326 119.117 119.600 -0.261 0.000 2.821 255 M HA 0.531 5.006 4.480 -0.007 0.000 0.304 255 M C -0.675 175.619 176.300 -0.010 0.000 1.233 255 M CA -1.063 54.169 55.300 -0.113 0.000 0.851 255 M CB 2.634 35.159 32.600 -0.124 0.000 1.723 255 M HN -0.289 nan 8.290 nan 0.000 0.493 256 V N 1.303 121.223 119.914 0.011 0.000 2.864 256 V HA 0.532 4.647 4.120 -0.007 0.000 0.314 256 V C -0.365 175.753 176.094 0.040 0.000 1.073 256 V CA -1.096 61.230 62.300 0.043 0.000 0.956 256 V CB 2.140 33.994 31.823 0.052 0.000 1.023 256 V HN 0.807 nan 8.190 nan 0.000 0.435 257 I N 0.888 121.490 120.570 0.052 0.000 2.779 257 I HA 0.383 4.548 4.170 -0.007 0.000 0.285 257 I C 1.281 177.427 176.117 0.048 0.000 1.134 257 I CA -0.149 61.183 61.300 0.053 0.000 1.398 257 I CB 0.557 38.594 38.000 0.062 0.000 1.404 257 I HN 0.564 nan 8.210 nan 0.000 0.587 258 R N 2.360 122.889 120.500 0.048 0.000 2.092 258 R HA -0.121 4.215 4.340 -0.007 0.000 0.231 258 R C 1.790 178.116 176.300 0.044 0.000 1.119 258 R CA 1.822 57.951 56.100 0.048 0.000 0.970 258 R CB -0.249 30.080 30.300 0.049 0.000 0.864 258 R HN 0.759 nan 8.270 nan 0.000 0.440 259 E N 0.414 120.639 120.200 0.042 0.000 2.085 259 E HA -0.214 4.131 4.350 -0.007 0.000 0.194 259 E C 1.151 177.770 176.600 0.032 0.000 0.994 259 E CA 1.860 58.281 56.400 0.035 0.000 0.801 259 E CB 0.001 29.721 29.700 0.032 0.000 0.743 259 E HN 0.569 nan 8.360 nan 0.000 0.453 260 D N -3.024 117.397 120.400 0.035 0.000 2.480 260 D HA 0.050 4.686 4.640 -0.007 0.000 0.243 260 D C 0.132 176.453 176.300 0.036 0.000 1.120 260 D CA -0.116 53.904 54.000 0.032 0.000 0.835 260 D CB 0.156 40.974 40.800 0.030 0.000 1.204 260 D HN -0.086 nan 8.370 nan 0.000 0.513 261 N N -0.033 118.692 118.700 0.041 0.000 2.818 261 N HA -0.180 4.556 4.740 -0.007 0.000 0.250 261 N C 0.191 175.728 175.510 0.045 0.000 1.108 261 N CA 1.178 54.255 53.050 0.046 0.000 0.745 261 N CB -1.066 37.449 38.487 0.046 0.000 1.104 261 N HN 0.622 nan 8.380 nan 0.000 0.557 262 Q N -2.499 117.328 119.800 0.044 0.000 2.521 262 Q HA 0.163 4.499 4.340 -0.007 0.000 0.215 262 Q C -0.364 175.666 176.000 0.048 0.000 0.750 262 Q CA 0.132 55.961 55.803 0.043 0.000 0.945 262 Q CB 0.295 29.053 28.738 0.033 0.000 1.320 262 Q HN 0.192 nan 8.270 nan 0.000 0.501 263 T N 2.843 117.427 114.554 0.049 0.000 2.829 263 T HA -0.013 4.333 4.350 -0.007 0.000 0.293 263 T C -0.000 174.743 174.700 0.073 0.000 0.970 263 T CA 0.139 62.272 62.100 0.056 0.000 1.168 263 T CB 0.025 68.928 68.868 0.058 0.000 0.911 263 T HN 0.142 nan 8.240 nan 0.000 0.535 264 N N 3.249 121.998 118.700 0.082 0.000 2.411 264 N HA -0.026 4.710 4.740 -0.007 0.000 0.261 264 N C 1.479 177.073 175.510 0.140 0.000 1.248 264 N CA 0.038 53.159 53.050 0.117 0.000 0.885 264 N CB 0.486 39.047 38.487 0.123 0.000 1.062 264 N HN 0.535 nan 8.380 nan 0.000 0.471 265 R N 2.276 122.851 120.500 0.124 0.000 2.103 265 R HA -0.193 4.143 4.340 -0.007 0.000 0.242 265 R C 1.770 178.173 176.300 0.171 0.000 1.142 265 R CA 1.205 57.378 56.100 0.122 0.000 0.960 265 R CB -0.248 30.095 30.300 0.072 0.000 0.858 265 R HN 0.531 nan 8.270 nan 0.000 0.439 266 L N 0.940 122.298 121.223 0.226 0.000 2.156 266 L HA -0.120 4.216 4.340 -0.007 0.000 0.208 266 L C 2.275 179.311 176.870 0.277 0.000 1.095 266 L CA 1.665 56.653 54.840 0.247 0.000 0.770 266 L CB -0.350 41.827 42.059 0.197 0.000 0.914 266 L HN 0.020 nan 8.230 nan 0.000 0.439 267 Q N -0.162 119.834 119.800 0.327 0.000 2.172 267 Q HA -0.227 4.109 4.340 -0.007 0.000 0.200 267 Q C 2.109 178.210 176.000 0.168 0.000 0.964 267 Q CA 1.754 57.697 55.803 0.234 0.000 0.855 267 Q CB -0.118 28.712 28.738 0.154 0.000 0.918 267 Q HN 0.591 nan 8.270 nan 0.000 0.444 268 E N -0.396 119.908 120.200 0.174 0.000 2.106 268 E HA -0.097 4.249 4.350 -0.007 0.000 0.192 268 E C 1.644 178.387 176.600 0.239 0.000 0.984 268 E CA 1.391 57.895 56.400 0.172 0.000 0.806 268 E CB -0.449 29.341 29.700 0.150 0.000 0.750 268 E HN 0.399 nan 8.360 nan 0.000 0.458 269 A N 0.565 123.551 122.820 0.276 0.000 1.877 269 A HA -0.122 4.193 4.320 -0.007 0.000 0.216 269 A C 2.313 180.173 177.584 0.460 0.000 1.186 269 A CA 1.431 53.724 52.037 0.428 0.000 0.620 269 A CB -0.822 18.453 19.000 0.459 0.000 0.822 269 A HN 0.345 nan 8.150 nan 0.000 0.443 270 L N -0.232 121.077 121.223 0.144 0.000 2.012 270 L HA -0.239 4.097 4.340 -0.007 0.000 0.210 270 L C 2.429 179.352 176.870 0.088 0.000 1.073 270 L CA 1.447 56.204 54.840 -0.140 0.000 0.748 270 L CB -0.664 41.225 42.059 -0.283 0.000 0.891 270 L HN 0.391 nan 8.230 nan 0.000 0.431 271 N N -0.042 118.734 118.700 0.128 0.000 2.084 271 N HA -0.198 4.537 4.740 -0.007 0.000 0.190 271 N C 1.743 177.370 175.510 0.196 0.000 1.030 271 N CA 1.142 54.272 53.050 0.133 0.000 0.849 271 N CB -0.469 38.086 38.487 0.114 0.000 1.012 271 N HN 0.132 nan 8.380 nan 0.000 0.423 272 L N 0.290 121.693 121.223 0.300 0.000 2.083 272 L HA -0.060 4.276 4.340 -0.007 0.000 0.209 272 L C 2.020 179.122 176.870 0.388 0.000 1.083 272 L CA 1.294 56.380 54.840 0.410 0.000 0.752 272 L CB -0.894 41.511 42.059 0.576 0.000 0.899 272 L HN 0.048 nan 8.230 nan 0.000 0.433 273 F N 0.485 120.528 119.950 0.154 0.000 2.102 273 F HA -0.224 4.300 4.527 -0.005 0.000 0.298 273 F C 2.565 178.319 175.800 -0.077 0.000 1.105 273 F CA 2.170 59.994 58.000 -0.293 0.000 1.239 273 F CB -0.350 38.575 39.000 -0.127 0.000 0.991 273 F HN 0.090 nan 8.300 nan 0.000 0.474 274 K N -0.234 120.195 120.400 0.048 0.000 2.103 274 K HA -0.156 4.160 4.320 -0.007 0.000 0.207 274 K C 2.188 178.788 176.600 0.000 0.000 1.048 274 K CA 1.674 57.961 56.287 -0.000 0.000 0.930 274 K CB -0.279 32.257 32.500 0.060 0.000 0.716 274 K HN 0.253 nan 8.250 nan 0.000 0.444 275 S N 0.812 116.544 115.700 0.053 0.000 2.399 275 S HA -0.078 4.388 4.470 -0.007 0.000 0.231 275 S C 1.769 176.408 174.600 0.065 0.000 1.022 275 S CA 0.829 59.076 58.200 0.079 0.000 0.983 275 S CB -0.066 63.220 63.200 0.143 0.000 0.803 275 S HN 0.257 nan 8.310 nan 0.000 0.480 276 I N 0.174 120.755 120.570 0.018 0.000 2.400 276 I HA -0.057 4.109 4.170 -0.007 0.000 0.248 276 I C 2.083 178.105 176.117 -0.158 0.000 1.109 276 I CA 0.775 62.056 61.300 -0.031 0.000 1.425 276 I CB -1.084 36.906 38.000 -0.017 0.000 1.094 276 I HN 0.544 nan 8.210 nan 0.000 0.425 277 W N 2.572 123.558 121.300 -0.523 0.000 2.363 277 W HA -0.189 4.468 4.660 -0.005 0.000 0.296 277 W C 1.283 177.687 176.519 -0.192 0.000 1.212 277 W CA 1.104 58.148 57.345 -0.502 0.000 1.260 277 W CB -0.085 28.885 29.460 -0.816 0.000 1.131 277 W HN 0.190 nan 8.180 nan 0.000 0.530 278 N N 1.085 119.693 118.700 -0.152 0.000 2.268 278 N HA -0.057 4.678 4.740 -0.007 0.000 0.204 278 N C 0.049 175.459 175.510 -0.167 0.000 1.124 278 N CA 0.102 53.051 53.050 -0.168 0.000 0.838 278 N CB -0.460 37.998 38.487 -0.047 0.000 0.994 278 N HN 0.106 nan 8.380 nan 0.000 0.489 279 N N 1.935 120.543 118.700 -0.154 0.000 2.454 279 N HA -0.041 4.694 4.740 -0.007 0.000 0.254 279 N C 1.345 176.721 175.510 -0.223 0.000 1.228 279 N CA 0.049 53.029 53.050 -0.117 0.000 0.900 279 N CB 1.018 39.497 38.487 -0.014 0.000 1.089 279 N HN 0.279 nan 8.380 nan 0.000 0.449 280 R N 2.336 122.629 120.500 -0.345 0.000 2.235 280 R HA 0.000 4.336 4.340 -0.007 0.000 0.213 280 R C 0.667 176.673 176.300 -0.490 0.000 1.059 280 R CA 0.903 56.690 56.100 -0.521 0.000 0.997 280 R CB 0.031 29.856 30.300 -0.791 0.000 0.884 280 R HN 0.608 nan 8.270 nan 0.000 0.462 281 W N 0.587 121.868 121.300 -0.032 0.000 3.127 281 W HA 0.340 4.995 4.660 -0.008 0.000 0.344 281 W C 0.446 176.893 176.519 -0.121 0.000 1.151 281 W CA -0.360 56.975 57.345 -0.017 0.000 1.765 281 W CB 0.410 29.957 29.460 0.145 0.000 1.085 281 W HN 0.033 nan 8.180 nan 0.000 0.596 282 L N -0.033 121.147 121.223 -0.072 0.000 3.168 282 L HA 0.254 4.589 4.340 -0.007 0.000 0.277 282 L C 1.842 178.508 176.870 -0.339 0.000 1.245 282 L CA -0.173 54.549 54.840 -0.197 0.000 1.035 282 L CB 0.014 41.908 42.059 -0.275 0.000 1.399 282 L HN -0.216 nan 8.230 nan 0.000 0.580 283 R N 0.366 120.626 120.500 -0.401 0.000 2.159 283 R HA -0.120 4.216 4.340 -0.007 0.000 0.237 283 R C 1.671 177.399 176.300 -0.953 0.000 1.131 283 R CA 1.892 57.587 56.100 -0.674 0.000 0.982 283 R CB -0.171 29.873 30.300 -0.427 0.000 0.868 283 R HN 0.407 nan 8.270 nan 0.000 0.453 284 T N -2.728 111.507 114.554 -0.531 0.000 3.091 284 T HA 0.280 4.626 4.350 -0.007 0.000 0.277 284 T C 0.345 174.965 174.700 -0.134 0.000 0.996 284 T CA -0.460 61.431 62.100 -0.348 0.000 0.897 284 T CB 0.359 69.116 68.868 -0.184 0.000 1.109 284 T HN -0.171 nan 8.240 nan 0.000 0.534 285 I N 2.585 123.099 120.570 -0.094 0.000 2.342 285 I HA 0.444 4.609 4.170 -0.007 0.000 0.291 285 I C 0.470 176.683 176.117 0.159 0.000 1.010 285 I CA -0.774 60.545 61.300 0.031 0.000 1.308 285 I CB 0.934 38.920 38.000 -0.022 0.000 1.400 285 I HN 0.115 nan 8.210 nan 0.000 0.488 286 S N 4.797 120.613 115.700 0.192 0.000 2.601 286 S HA 0.534 5.000 4.470 -0.007 0.000 0.271 286 S C -0.059 174.712 174.600 0.286 0.000 1.305 286 S CA -0.515 57.855 58.200 0.284 0.000 1.022 286 S CB 1.585 65.048 63.200 0.438 0.000 0.940 286 S HN 0.358 nan 8.310 nan 0.000 0.525 287 V N 3.557 123.690 119.914 0.366 0.000 2.378 287 V HA 0.397 4.512 4.120 -0.007 0.000 0.288 287 V C -0.356 175.966 176.094 0.380 0.000 1.016 287 V CA -0.486 62.022 62.300 0.346 0.000 0.840 287 V CB 1.229 33.283 31.823 0.384 0.000 0.994 287 V HN 0.732 nan 8.190 nan 0.000 0.431 288 I N 5.783 126.547 120.570 0.324 0.000 2.308 288 I HA 0.222 4.387 4.170 -0.007 0.000 0.293 288 I C -0.314 175.975 176.117 0.287 0.000 1.078 288 I CA -0.344 61.163 61.300 0.346 0.000 1.292 288 I CB 1.142 39.281 38.000 0.232 0.000 1.423 288 I HN 0.406 nan 8.210 nan 0.000 0.493 289 L N 8.364 129.772 121.223 0.307 0.000 2.290 289 L HA 0.411 4.746 4.340 -0.007 0.000 0.284 289 L C -1.019 176.049 176.870 0.330 0.000 1.078 289 L CA 0.274 55.224 54.840 0.184 0.000 0.815 289 L CB 0.321 42.317 42.059 -0.106 0.000 1.162 289 L HN 0.203 nan 8.230 nan 0.000 0.435 290 F N 6.173 126.081 119.950 -0.069 0.000 2.332 290 F HA 0.364 4.888 4.527 -0.004 0.000 0.368 290 F C 0.052 175.741 175.800 -0.184 0.000 1.110 290 F CA -1.000 56.944 58.000 -0.093 0.000 1.087 290 F CB 0.957 39.920 39.000 -0.063 0.000 1.235 290 F HN 0.279 nan 8.300 nan 0.000 0.470 291 L N 4.332 125.487 121.223 -0.113 0.000 2.399 291 L HA 0.144 4.479 4.340 -0.007 0.000 0.257 291 L C 0.691 177.531 176.870 -0.049 0.000 1.236 291 L CA -0.329 54.411 54.840 -0.167 0.000 1.144 291 L CB -0.685 41.219 42.059 -0.259 0.000 1.379 291 L HN 0.473 nan 8.230 nan 0.000 0.414 292 N N 2.490 121.180 118.700 -0.017 0.000 2.260 292 N HA -0.014 4.722 4.740 -0.007 0.000 0.230 292 N C 0.268 175.779 175.510 0.002 0.000 1.323 292 N CA 0.174 53.226 53.050 0.004 0.000 0.897 292 N CB 0.399 38.905 38.487 0.031 0.000 1.146 292 N HN 0.305 nan 8.380 nan 0.000 0.460 293 K N -0.420 119.980 120.400 -0.001 0.000 3.148 293 K HA -0.213 4.103 4.320 -0.007 0.000 0.267 293 K C 0.193 176.799 176.600 0.011 0.000 0.996 293 K CA 0.180 56.466 56.287 -0.001 0.000 0.737 293 K CB -0.755 31.743 32.500 -0.003 0.000 1.308 293 K HN 0.517 nan 8.250 nan 0.000 0.470 294 Q N 0.686 120.494 119.800 0.014 0.000 2.291 294 Q HA -0.146 4.190 4.340 -0.007 0.000 0.205 294 Q C 1.690 177.694 176.000 0.007 0.000 0.970 294 Q CA 1.919 57.736 55.803 0.022 0.000 0.876 294 Q CB 0.058 28.816 28.738 0.032 0.000 0.935 294 Q HN 0.691 nan 8.270 nan 0.000 0.455 295 D N -0.281 120.120 120.400 0.002 0.000 2.103 295 D HA -0.146 4.489 4.640 -0.007 0.000 0.199 295 D C 1.900 178.209 176.300 0.014 0.000 0.978 295 D CA 0.648 54.651 54.000 0.004 0.000 0.829 295 D CB -0.538 40.262 40.800 -0.001 0.000 0.981 295 D HN 0.253 nan 8.370 nan 0.000 0.464 296 L N -0.024 121.207 121.223 0.014 0.000 2.275 296 L HA -0.062 4.274 4.340 -0.007 0.000 0.215 296 L C 2.651 179.540 176.870 0.031 0.000 1.119 296 L CA 0.191 55.042 54.840 0.017 0.000 0.790 296 L CB -0.437 41.624 42.059 0.003 0.000 0.919 296 L HN 0.030 nan 8.230 nan 0.000 0.443 297 L N 0.488 121.736 121.223 0.041 0.000 2.027 297 L HA -0.103 4.233 4.340 -0.007 0.000 0.206 297 L C 2.662 179.571 176.870 0.065 0.000 1.074 297 L CA 1.984 56.868 54.840 0.073 0.000 0.745 297 L CB -0.607 41.485 42.059 0.055 0.000 0.898 297 L HN 0.124 nan 8.230 nan 0.000 0.433 298 A N -0.828 122.013 122.820 0.035 0.000 1.873 298 A HA -0.247 4.068 4.320 -0.007 0.000 0.215 298 A C 2.325 179.932 177.584 0.039 0.000 1.186 298 A CA 1.656 53.710 52.037 0.029 0.000 0.616 298 A CB -0.809 18.197 19.000 0.010 0.000 0.823 298 A HN 0.607 nan 8.150 nan 0.000 0.442 299 E N -0.067 120.156 120.200 0.038 0.000 2.085 299 E HA -0.249 4.097 4.350 -0.007 0.000 0.194 299 E C 1.993 178.622 176.600 0.049 0.000 0.994 299 E CA 1.609 58.033 56.400 0.041 0.000 0.801 299 E CB -0.109 29.616 29.700 0.041 0.000 0.743 299 E HN 0.613 nan 8.360 nan 0.000 0.453 300 K N -0.159 120.276 120.400 0.058 0.000 2.057 300 K HA -0.101 4.215 4.320 -0.007 0.000 0.206 300 K C 2.169 178.838 176.600 0.115 0.000 1.050 300 K CA 1.234 57.568 56.287 0.078 0.000 0.935 300 K CB 0.028 32.580 32.500 0.088 0.000 0.715 300 K HN 0.036 nan 8.250 nan 0.000 0.439 301 V N 1.784 121.763 119.914 0.109 0.000 2.295 301 V HA -0.247 3.869 4.120 -0.007 0.000 0.246 301 V C 2.194 178.331 176.094 0.073 0.000 1.049 301 V CA 1.647 63.998 62.300 0.084 0.000 1.024 301 V CB -0.358 31.496 31.823 0.052 0.000 0.648 301 V HN 0.273 nan 8.190 nan 0.000 0.447 302 L N -0.017 121.241 121.223 0.059 0.000 2.201 302 L HA -0.086 4.249 4.340 -0.007 0.000 0.212 302 L C 2.561 179.460 176.870 0.049 0.000 1.105 302 L CA 1.286 56.155 54.840 0.049 0.000 0.775 302 L CB -0.626 41.456 42.059 0.038 0.000 0.913 302 L HN 0.345 nan 8.230 nan 0.000 0.440 303 A N -0.386 122.466 122.820 0.054 0.000 2.014 303 A HA 0.078 4.394 4.320 -0.007 0.000 0.218 303 A C 2.006 179.624 177.584 0.056 0.000 1.163 303 A CA 0.984 53.051 52.037 0.049 0.000 0.652 303 A CB -0.732 18.295 19.000 0.045 0.000 0.808 303 A HN 0.496 nan 8.150 nan 0.000 0.449 304 G N -0.618 108.225 108.800 0.071 0.000 2.180 304 G HA2 -0.378 3.577 3.960 -0.007 0.000 0.263 304 G HA3 -0.378 3.577 3.960 -0.007 0.000 0.263 304 G C 1.014 175.964 174.900 0.084 0.000 0.989 304 G CA 1.268 46.417 45.100 0.080 0.000 0.692 304 G HN 0.593 nan 8.290 nan 0.000 0.526 305 K N -0.325 120.121 120.400 0.076 0.000 2.007 305 K HA 0.121 4.437 4.320 -0.007 0.000 0.206 305 K C 1.263 177.925 176.600 0.102 0.000 1.047 305 K CA 1.080 57.409 56.287 0.071 0.000 0.937 305 K CB 0.015 32.541 32.500 0.044 0.000 0.718 305 K HN 0.238 nan 8.250 nan 0.000 0.438 306 S N 1.512 117.287 115.700 0.125 0.000 2.420 306 S HA 0.170 4.636 4.470 -0.007 0.000 0.313 306 S C -0.614 174.178 174.600 0.320 0.000 1.079 306 S CA -0.572 57.752 58.200 0.207 0.000 1.104 306 S CB 0.511 63.763 63.200 0.086 0.000 0.969 306 S HN 0.018 nan 8.310 nan 0.000 0.471 307 K N 4.079 124.671 120.400 0.320 0.000 2.322 307 K HA 0.271 4.586 4.320 -0.007 0.000 0.283 307 K C 1.250 178.071 176.600 0.368 0.000 1.042 307 K CA -0.160 56.294 56.287 0.279 0.000 0.958 307 K CB 0.698 33.313 32.500 0.193 0.000 0.984 307 K HN 0.624 nan 8.250 nan 0.000 0.473 308 I N 2.042 122.664 120.570 0.086 0.000 2.315 308 I HA -0.260 3.905 4.170 -0.007 0.000 0.248 308 I C 2.168 178.325 176.117 0.067 0.000 1.117 308 I CA 1.153 62.321 61.300 -0.221 0.000 1.404 308 I CB -0.068 37.353 38.000 -0.964 0.000 1.071 308 I HN 0.628 nan 8.210 nan 0.000 0.419 309 E N 0.781 121.083 120.200 0.171 0.000 2.418 309 E HA -0.199 4.146 4.350 -0.007 0.000 0.197 309 E C 0.736 177.449 176.600 0.189 0.000 1.026 309 E CA 1.066 57.609 56.400 0.239 0.000 0.862 309 E CB -0.382 29.473 29.700 0.259 0.000 0.799 309 E HN 0.445 nan 8.360 nan 0.000 0.518 310 D N -0.489 120.024 120.400 0.189 0.000 2.347 310 D HA -0.001 4.634 4.640 -0.007 0.000 0.213 310 D C 0.700 176.922 176.300 -0.130 0.000 0.985 310 D CA 0.680 54.692 54.000 0.020 0.000 0.879 310 D CB -0.038 40.740 40.800 -0.038 0.000 0.919 310 D HN 0.304 nan 8.370 nan 0.000 0.526 311 Y N -1.543 118.861 120.300 0.174 0.000 2.609 311 Y HA 0.281 4.827 4.550 -0.008 0.000 0.281 311 Y C 0.202 176.065 175.900 -0.063 0.000 1.132 311 Y CA -0.039 58.138 58.100 0.128 0.000 1.264 311 Y CB 0.547 39.230 38.460 0.373 0.000 1.325 311 Y HN -0.222 nan 8.280 nan 0.000 0.514 312 F N 0.712 120.813 119.950 0.252 0.000 2.552 312 F HA 0.401 4.924 4.527 -0.006 0.000 0.369 312 F C -2.077 173.825 175.800 0.170 0.000 1.112 312 F CA -3.080 55.049 58.000 0.215 0.000 1.129 312 F CB 1.202 40.382 39.000 0.300 0.000 1.360 312 F HN -0.150 nan 8.300 nan 0.000 0.473 313 P HA -0.233 nan 4.420 nan 0.000 0.217 313 P C 1.542 178.942 177.300 0.167 0.000 1.148 313 P CA 1.437 64.627 63.100 0.151 0.000 0.828 313 P CB 0.170 31.921 31.700 0.085 0.000 0.783 314 E N -1.003 119.329 120.200 0.221 0.000 2.396 314 E HA -0.218 4.127 4.350 -0.007 0.000 0.200 314 E C 1.703 178.407 176.600 0.172 0.000 1.023 314 E CA 0.863 57.393 56.400 0.217 0.000 0.857 314 E CB -1.271 28.604 29.700 0.292 0.000 0.775 314 E HN 0.244 nan 8.360 nan 0.000 0.525 315 F N 2.588 122.455 119.950 -0.139 0.000 2.171 315 F HA -0.000 4.520 4.527 -0.011 0.000 0.300 315 F C 2.483 178.179 175.800 -0.173 0.000 1.090 315 F CA 0.994 58.704 58.000 -0.483 0.000 1.293 315 F CB -0.590 38.026 39.000 -0.640 0.000 1.013 315 F HN 0.097 nan 8.300 nan 0.000 0.486 316 A N 0.121 122.887 122.820 -0.090 0.000 2.032 316 A HA -0.176 4.140 4.320 -0.007 0.000 0.221 316 A C 1.644 179.153 177.584 -0.126 0.000 1.165 316 A CA 1.248 53.207 52.037 -0.130 0.000 0.645 316 A CB -0.486 18.499 19.000 -0.025 0.000 0.807 316 A HN 0.286 nan 8.150 nan 0.000 0.453 317 R N -1.365 119.103 120.500 -0.053 0.000 3.585 317 R HA 0.323 4.659 4.340 -0.007 0.000 0.324 317 R C -1.497 174.824 176.300 0.036 0.000 1.372 317 R CA -0.075 56.016 56.100 -0.015 0.000 1.291 317 R CB -0.626 29.694 30.300 0.033 0.000 1.470 317 R HN 0.531 nan 8.270 nan 0.000 0.633 318 Y N 0.043 120.209 120.300 -0.224 0.000 2.433 318 Y HA 0.304 4.848 4.550 -0.010 0.000 0.337 318 Y C -0.618 175.151 175.900 -0.218 0.000 1.026 318 Y CA -0.728 57.262 58.100 -0.183 0.000 1.037 318 Y CB 1.825 40.173 38.460 -0.187 0.000 1.245 318 Y HN 0.177 nan 8.280 nan 0.000 0.443 319 T N 1.005 115.102 114.554 -0.761 0.000 2.908 319 T HA 0.500 4.845 4.350 -0.007 0.000 0.290 319 T C -0.480 173.794 174.700 -0.710 0.000 1.034 319 T CA -0.925 60.851 62.100 -0.540 0.000 1.010 319 T CB 1.425 70.105 68.868 -0.314 0.000 1.068 319 T HN 0.590 nan 8.240 nan 0.000 0.481 320 T N 4.644 119.001 114.554 -0.327 0.000 2.940 320 T HA 0.305 4.651 4.350 -0.007 0.000 0.309 320 T C -1.851 172.716 174.700 -0.221 0.000 1.056 320 T CA -0.567 61.416 62.100 -0.196 0.000 1.137 320 T CB -0.106 68.692 68.868 -0.117 0.000 0.976 320 T HN 0.623 nan 8.240 nan 0.000 0.547 321 P HA 0.214 nan 4.420 nan 0.000 0.272 321 P C 0.543 177.766 177.300 -0.129 0.000 1.240 321 P CA -0.386 62.646 63.100 -0.113 0.000 0.791 321 P CB 1.147 32.843 31.700 -0.007 0.000 0.978 322 E N 0.644 120.792 120.200 -0.087 0.000 2.028 322 E HA -0.177 4.169 4.350 -0.007 0.000 0.191 322 E C 1.301 177.859 176.600 -0.071 0.000 0.988 322 E CA 1.449 57.804 56.400 -0.076 0.000 0.799 322 E CB -0.311 29.359 29.700 -0.050 0.000 0.755 322 E HN 0.610 nan 8.360 nan 0.000 0.447 323 D N 1.382 121.756 120.400 -0.044 0.000 2.403 323 D HA -0.058 4.578 4.640 -0.007 0.000 0.227 323 D C 0.234 176.509 176.300 -0.040 0.000 0.995 323 D CA 0.313 54.302 54.000 -0.020 0.000 0.928 323 D CB -0.375 40.437 40.800 0.020 0.000 0.887 323 D HN 0.038 nan 8.370 nan 0.000 0.529 324 A N 0.875 123.600 122.820 -0.158 0.000 2.548 324 A HA 0.353 4.668 4.320 -0.007 0.000 0.247 324 A C 0.706 178.171 177.584 -0.198 0.000 1.067 324 A CA 0.263 52.071 52.037 -0.381 0.000 0.757 324 A CB -0.170 18.439 19.000 -0.652 0.000 0.996 324 A HN 0.327 nan 8.150 nan 0.000 0.504 325 T N 2.402 116.917 114.554 -0.064 0.000 3.042 325 T HA 0.576 4.921 4.350 -0.007 0.000 0.356 325 T C -2.499 172.225 174.700 0.039 0.000 1.233 325 T CA -1.517 60.598 62.100 0.024 0.000 1.038 325 T CB 0.445 69.371 68.868 0.096 0.000 1.089 325 T HN 0.419 nan 8.240 nan 0.000 0.531 326 P HA 0.290 nan 4.420 nan 0.000 0.272 326 P C 0.177 177.471 177.300 -0.010 0.000 1.240 326 P CA -0.530 62.555 63.100 -0.025 0.000 0.791 326 P CB 0.590 32.260 31.700 -0.050 0.000 0.978 327 E N 2.057 122.244 120.200 -0.023 0.000 2.343 327 E HA 0.155 4.501 4.350 -0.007 0.000 0.269 327 E C -2.003 174.588 176.600 -0.014 0.000 1.047 327 E CA -1.746 54.643 56.400 -0.018 0.000 0.874 327 E CB -0.133 29.547 29.700 -0.033 0.000 1.033 327 E HN 0.332 nan 8.360 nan 0.000 0.409 328 P HA 0.035 nan 4.420 nan 0.000 0.265 328 P C 0.399 177.694 177.300 -0.009 0.000 1.222 328 P CA 0.378 63.473 63.100 -0.007 0.000 0.767 328 P CB 0.199 31.897 31.700 -0.003 0.000 0.801 329 G N 2.039 110.833 108.800 -0.010 0.000 2.130 329 G HA2 -0.216 3.739 3.960 -0.007 0.000 0.216 329 G HA3 -0.216 3.739 3.960 -0.007 0.000 0.216 329 G C -0.125 174.768 174.900 -0.011 0.000 0.999 329 G CA -0.192 44.903 45.100 -0.008 0.000 0.686 329 G HN 0.651 nan 8.290 nan 0.000 0.515 330 E N 0.742 120.933 120.200 -0.015 0.000 2.197 330 E HA 0.389 4.734 4.350 -0.007 0.000 0.281 330 E C -0.286 176.307 176.600 -0.013 0.000 0.995 330 E CA -0.806 55.583 56.400 -0.019 0.000 0.808 330 E CB 0.637 30.318 29.700 -0.031 0.000 1.093 330 E HN 0.159 nan 8.360 nan 0.000 0.394 331 D N 4.646 125.043 120.400 -0.005 0.000 2.424 331 D HA 0.020 4.655 4.640 -0.007 0.000 0.244 331 D C -1.683 174.621 176.300 0.006 0.000 1.134 331 D CA -1.759 52.242 54.000 0.003 0.000 0.881 331 D CB 1.482 42.289 40.800 0.011 0.000 1.191 331 D HN 0.316 nan 8.370 nan 0.000 0.445 332 P HA -0.125 nan 4.420 nan 0.000 0.216 332 P C 1.218 178.538 177.300 0.034 0.000 1.150 332 P CA 1.323 64.426 63.100 0.005 0.000 0.843 332 P CB 0.256 31.954 31.700 -0.003 0.000 0.787 333 R N -0.788 119.738 120.500 0.044 0.000 2.073 333 R HA -0.090 4.245 4.340 -0.007 0.000 0.234 333 R C 2.180 178.538 176.300 0.095 0.000 1.134 333 R CA 1.278 57.424 56.100 0.078 0.000 0.952 333 R CB -1.347 28.994 30.300 0.068 0.000 0.850 333 R HN 0.085 nan 8.270 nan 0.000 0.433 334 V N 0.630 120.579 119.914 0.059 0.000 2.255 334 V HA -0.288 3.828 4.120 -0.007 0.000 0.247 334 V C 2.179 178.310 176.094 0.062 0.000 1.051 334 V CA 2.334 64.661 62.300 0.044 0.000 1.018 334 V CB -0.611 31.219 31.823 0.012 0.000 0.641 334 V HN 0.458 nan 8.190 nan 0.000 0.445 335 T N -0.243 114.343 114.554 0.053 0.000 2.607 335 T HA -0.315 4.030 4.350 -0.007 0.000 0.267 335 T C 2.032 176.854 174.700 0.204 0.000 1.049 335 T CA 2.075 64.224 62.100 0.081 0.000 1.162 335 T CB -0.395 68.475 68.868 0.004 0.000 0.863 335 T HN 0.367 nan 8.240 nan 0.000 0.424 336 R N 0.901 121.519 120.500 0.196 0.000 2.117 336 R HA -0.119 4.216 4.340 -0.007 0.000 0.243 336 R C 2.510 179.096 176.300 0.476 0.000 1.143 336 R CA 1.561 57.864 56.100 0.339 0.000 0.968 336 R CB -0.441 30.010 30.300 0.253 0.000 0.863 336 R HN 0.428 nan 8.270 nan 0.000 0.444 337 A N 2.010 125.020 122.820 0.316 0.000 1.854 337 A HA -0.182 4.134 4.320 -0.007 0.000 0.214 337 A C 2.019 179.707 177.584 0.174 0.000 1.192 337 A CA 1.615 53.761 52.037 0.181 0.000 0.611 337 A CB -0.418 18.587 19.000 0.007 0.000 0.832 337 A HN 0.524 nan 8.150 nan 0.000 0.442 338 K N -2.016 118.474 120.400 0.151 0.000 2.097 338 K HA -0.157 4.158 4.320 -0.007 0.000 0.206 338 K C 1.720 178.480 176.600 0.267 0.000 1.049 338 K CA 1.722 58.093 56.287 0.139 0.000 0.933 338 K CB -0.525 31.937 32.500 -0.064 0.000 0.717 338 K HN 0.410 nan 8.250 nan 0.000 0.442 339 Y N 0.281 120.733 120.300 0.253 0.000 2.373 339 Y HA -0.085 4.461 4.550 -0.006 0.000 0.293 339 Y C 2.078 178.122 175.900 0.241 0.000 1.129 339 Y CA 0.925 59.225 58.100 0.334 0.000 1.226 339 Y CB -0.224 38.437 38.460 0.336 0.000 1.000 339 Y HN 0.148 nan 8.280 nan 0.000 0.549 340 F N 0.323 120.332 119.950 0.098 0.000 2.113 340 F HA -0.208 4.314 4.527 -0.009 0.000 0.297 340 F C 1.947 177.619 175.800 -0.213 0.000 1.103 340 F CA 1.428 59.212 58.000 -0.359 0.000 1.248 340 F CB -0.782 37.972 39.000 -0.410 0.000 0.999 340 F HN -0.061 nan 8.300 nan 0.000 0.475 341 I N 0.351 120.666 120.570 -0.425 0.000 2.264 341 I HA -0.291 3.874 4.170 -0.007 0.000 0.248 341 I C 2.751 178.746 176.117 -0.204 0.000 1.111 341 I CA 1.526 62.552 61.300 -0.456 0.000 1.382 341 I CB -0.586 37.288 38.000 -0.210 0.000 1.060 341 I HN 0.179 nan 8.210 nan 0.000 0.418 342 R N 1.031 121.444 120.500 -0.145 0.000 2.075 342 R HA -0.185 4.151 4.340 -0.007 0.000 0.232 342 R C 1.764 178.002 176.300 -0.104 0.000 1.126 342 R CA 1.918 57.914 56.100 -0.173 0.000 0.963 342 R CB -0.144 29.990 30.300 -0.277 0.000 0.858 342 R HN 0.251 nan 8.270 nan 0.000 0.435 343 D N 0.610 120.967 120.400 -0.073 0.000 2.178 343 D HA -0.149 4.487 4.640 -0.007 0.000 0.201 343 D C 1.808 178.042 176.300 -0.110 0.000 0.980 343 D CA 0.940 54.926 54.000 -0.024 0.000 0.842 343 D CB -0.092 40.788 40.800 0.133 0.000 0.948 343 D HN 0.259 nan 8.370 nan 0.000 0.472 344 E N -0.144 119.899 120.200 -0.262 0.000 2.058 344 E HA -0.145 4.200 4.350 -0.007 0.000 0.194 344 E C 2.087 178.511 176.600 -0.295 0.000 0.997 344 E CA 0.685 56.889 56.400 -0.327 0.000 0.801 344 E CB -0.434 28.939 29.700 -0.545 0.000 0.746 344 E HN 0.396 nan 8.360 nan 0.000 0.450 345 F N 0.610 120.364 119.950 -0.327 0.000 2.325 345 F HA -0.028 4.494 4.527 -0.008 0.000 0.299 345 F C 2.333 177.937 175.800 -0.327 0.000 1.090 345 F CA 0.522 58.267 58.000 -0.425 0.000 1.392 345 F CB -0.190 38.379 39.000 -0.719 0.000 1.053 345 F HN -0.051 nan 8.300 nan 0.000 0.521 346 L N -0.738 120.431 121.223 -0.090 0.000 2.240 346 L HA -0.085 4.250 4.340 -0.007 0.000 0.211 346 L C 2.429 179.240 176.870 -0.098 0.000 1.106 346 L CA 0.824 55.594 54.840 -0.116 0.000 0.793 346 L CB -0.433 41.576 42.059 -0.084 0.000 0.927 346 L HN 0.022 nan 8.230 nan 0.000 0.446 347 R N 0.090 120.547 120.500 -0.072 0.000 2.120 347 R HA -0.098 4.237 4.340 -0.007 0.000 0.234 347 R C 2.175 178.442 176.300 -0.055 0.000 1.123 347 R CA 1.172 57.245 56.100 -0.044 0.000 0.975 347 R CB -0.164 30.119 30.300 -0.028 0.000 0.866 347 R HN 0.368 nan 8.270 nan 0.000 0.446 348 I N 0.271 120.794 120.570 -0.077 0.000 2.233 348 I HA -0.220 3.945 4.170 -0.007 0.000 0.243 348 I C 2.374 178.347 176.117 -0.240 0.000 1.093 348 I CA 1.337 62.594 61.300 -0.072 0.000 1.380 348 I CB -0.374 37.643 38.000 0.027 0.000 1.067 348 I HN 0.176 nan 8.210 nan 0.000 0.413 349 S N -0.360 115.040 115.700 -0.500 0.000 2.447 349 S HA -0.116 4.350 4.470 -0.007 0.000 0.233 349 S C 1.863 176.278 174.600 -0.310 0.000 1.006 349 S CA 1.391 58.937 58.200 -1.090 0.000 0.957 349 S CB -0.734 61.670 63.200 -1.326 0.000 0.773 349 S HN 0.345 nan 8.310 nan 0.000 0.507 350 T N 2.587 117.059 114.554 -0.136 0.000 2.812 350 T HA 0.172 4.518 4.350 -0.007 0.000 0.264 350 T C 2.118 176.858 174.700 0.068 0.000 1.042 350 T CA 1.209 63.306 62.100 -0.006 0.000 1.140 350 T CB -0.680 68.183 68.868 -0.009 0.000 0.870 350 T HN 0.620 nan 8.240 nan 0.000 0.445 351 A N 1.421 124.283 122.820 0.070 0.000 2.178 351 A HA 0.175 4.490 4.320 -0.007 0.000 0.218 351 A C 1.256 178.922 177.584 0.136 0.000 1.157 351 A CA 0.930 53.022 52.037 0.093 0.000 0.689 351 A CB -0.298 18.745 19.000 0.071 0.000 0.787 351 A HN 0.577 nan 8.150 nan 0.000 0.465 352 S N -4.398 111.446 115.700 0.241 0.000 2.625 352 S HA 0.554 5.019 4.470 -0.007 0.000 0.271 352 S C 0.309 175.040 174.600 0.218 0.000 1.161 352 S CA -0.018 58.305 58.200 0.204 0.000 0.820 352 S CB 0.766 64.061 63.200 0.157 0.000 1.137 352 S HN 1.857 nan 8.310 nan 0.000 0.470 353 G N 0.864 109.697 108.800 0.054 0.000 2.359 353 G HA2 -0.152 3.804 3.960 -0.007 0.000 0.298 353 G HA3 -0.152 3.804 3.960 -0.007 0.000 0.298 353 G C -0.717 174.200 174.900 0.028 0.000 1.030 353 G CA 0.166 45.259 45.100 -0.012 0.000 1.149 353 G HN 0.918 nan 8.290 nan 0.000 0.512 354 D N -0.501 119.901 120.400 0.004 0.000 2.417 354 D HA 0.452 5.088 4.640 -0.007 0.000 0.250 354 D C 1.538 177.794 176.300 -0.073 0.000 1.166 354 D CA 1.662 55.657 54.000 -0.008 0.000 0.881 354 D CB 0.630 41.449 40.800 0.031 0.000 1.164 354 D HN 1.071 nan 8.370 nan 0.000 0.467 355 G N 2.734 111.437 108.800 -0.162 0.000 2.435 355 G HA2 -0.468 3.487 3.960 -0.007 0.000 0.245 355 G HA3 -0.468 3.487 3.960 -0.007 0.000 0.245 355 G C 1.430 176.191 174.900 -0.231 0.000 1.073 355 G CA 0.520 45.535 45.100 -0.142 0.000 0.638 355 G HN 0.552 nan 8.290 nan 0.000 0.521 356 R N 0.606 120.983 120.500 -0.204 0.000 2.092 356 R HA 0.146 4.482 4.340 -0.007 0.000 0.231 356 R C 1.190 177.381 176.300 -0.182 0.000 1.119 356 R CA 1.582 57.566 56.100 -0.193 0.000 0.970 356 R CB -0.184 29.966 30.300 -0.250 0.000 0.864 356 R HN 0.894 nan 8.270 nan 0.000 0.440 357 H N -3.832 114.963 119.070 -0.459 0.000 3.046 357 H HA 0.387 4.939 4.556 -0.007 0.000 0.363 357 H C -1.486 173.605 175.328 -0.394 0.000 1.203 357 H CA -1.306 54.516 56.048 -0.378 0.000 1.169 357 H CB 1.018 30.586 29.762 -0.323 0.000 1.851 357 H HN -0.207 nan 8.280 nan 0.000 0.546 358 Y N 0.268 120.666 120.300 0.163 0.000 2.686 358 Y HA 0.581 5.127 4.550 -0.007 0.000 0.330 358 Y C -0.392 175.491 175.900 -0.029 0.000 1.082 358 Y CA -1.136 56.984 58.100 0.033 0.000 1.158 358 Y CB 1.981 40.289 38.460 -0.253 0.000 1.333 358 Y HN 0.818 nan 8.280 nan 0.000 0.519 359 C N 1.446 120.655 119.300 -0.151 0.000 2.431 359 C HA 0.660 5.116 4.460 -0.007 0.000 0.321 359 C C -1.729 173.033 174.990 -0.379 0.000 1.202 359 C CA -0.888 58.019 59.018 -0.185 0.000 1.398 359 C CB -1.103 26.476 27.740 -0.269 0.000 2.047 359 C HN 0.651 nan 8.230 nan 0.000 0.465 360 Y N 5.630 125.983 120.300 0.089 0.000 2.464 360 Y HA 0.418 4.963 4.550 -0.009 0.000 0.326 360 Y C -2.205 173.685 175.900 -0.017 0.000 0.969 360 Y CA -2.734 55.379 58.100 0.022 0.000 1.270 360 Y CB 0.551 39.076 38.460 0.109 0.000 1.103 360 Y HN 0.521 nan 8.280 nan 0.000 0.491 361 P HA 0.229 nan 4.420 nan 0.000 0.275 361 P C -1.050 175.975 177.300 -0.457 0.000 1.227 361 P CA -0.108 62.835 63.100 -0.261 0.000 0.781 361 P CB 0.638 32.094 31.700 -0.406 0.000 0.906 362 H N 0.811 119.691 119.070 -0.317 0.000 2.877 362 H HA 0.385 4.937 4.556 -0.008 0.000 0.347 362 H C -0.815 174.227 175.328 -0.477 0.000 1.042 362 H CA -0.357 55.483 56.048 -0.346 0.000 1.276 362 H CB 0.456 30.051 29.762 -0.279 0.000 1.681 362 H HN 0.237 nan 8.280 nan 0.000 0.521 363 F N 2.042 121.922 119.950 -0.116 0.000 2.504 363 F HA 0.344 4.873 4.527 0.003 0.000 0.369 363 F C 0.744 176.442 175.800 -0.171 0.000 1.082 363 F CA 0.338 58.251 58.000 -0.145 0.000 1.216 363 F CB 0.898 39.821 39.000 -0.129 0.000 1.108 363 F HN 0.353 nan 8.300 nan 0.000 0.554 364 T N 2.432 116.970 114.554 -0.027 0.000 2.909 364 T HA 0.404 4.749 4.350 -0.007 0.000 0.299 364 T C -1.467 173.200 174.700 -0.054 0.000 1.073 364 T CA -0.680 61.340 62.100 -0.133 0.000 0.999 364 T CB 1.722 70.390 68.868 -0.333 0.000 1.098 364 T HN 0.731 nan 8.240 nan 0.000 0.477 365 C N 2.846 122.108 119.300 -0.063 0.000 2.801 365 C HA 0.731 5.187 4.460 -0.007 0.000 0.296 365 C C 1.738 176.698 174.990 -0.050 0.000 1.054 365 C CA -0.347 58.647 59.018 -0.040 0.000 1.442 365 C CB -1.407 26.313 27.740 -0.033 0.000 1.860 365 C HN 1.071 nan 8.230 nan 0.000 0.459 366 A N 3.224 126.024 122.820 -0.034 0.000 1.986 366 A HA -0.102 4.214 4.320 -0.007 0.000 0.220 366 A C 1.761 179.313 177.584 -0.053 0.000 1.171 366 A CA 2.405 54.425 52.037 -0.027 0.000 0.640 366 A CB -0.451 18.551 19.000 0.004 0.000 0.811 366 A HN 1.792 nan 8.150 nan 0.000 0.451 367 V N -2.620 117.253 119.914 -0.068 0.000 3.620 367 V HA 0.165 4.281 4.120 -0.007 0.000 0.286 367 V C 0.194 176.237 176.094 -0.085 0.000 1.288 367 V CA 0.673 62.917 62.300 -0.094 0.000 1.178 367 V CB -0.441 31.301 31.823 -0.135 0.000 0.986 367 V HN 0.366 nan 8.190 nan 0.000 0.431 368 D N 0.774 121.133 120.400 -0.068 0.000 2.485 368 D HA 0.230 4.866 4.640 -0.007 0.000 0.256 368 D C 1.327 177.591 176.300 -0.061 0.000 1.141 368 D CA 0.090 54.055 54.000 -0.057 0.000 0.942 368 D CB 1.124 41.897 40.800 -0.045 0.000 1.003 368 D HN 0.241 nan 8.370 nan 0.000 0.507 369 T N 1.699 116.211 114.554 -0.069 0.000 2.792 369 T HA -0.232 4.114 4.350 -0.007 0.000 0.268 369 T C 1.441 176.098 174.700 -0.071 0.000 1.059 369 T CA 1.451 63.501 62.100 -0.082 0.000 1.136 369 T CB 0.162 68.978 68.868 -0.086 0.000 0.846 369 T HN 0.523 nan 8.240 nan 0.000 0.489 370 E N 0.755 120.924 120.200 -0.052 0.000 2.076 370 E HA -0.079 4.267 4.350 -0.007 0.000 0.190 370 E C 2.271 178.852 176.600 -0.032 0.000 0.979 370 E CA 1.026 57.404 56.400 -0.038 0.000 0.807 370 E CB -0.223 29.461 29.700 -0.027 0.000 0.761 370 E HN 0.559 nan 8.360 nan 0.000 0.454 371 N N 0.929 119.607 118.700 -0.037 0.000 2.120 371 N HA -0.154 4.581 4.740 -0.007 0.000 0.188 371 N C 1.794 177.276 175.510 -0.048 0.000 1.024 371 N CA 0.966 53.993 53.050 -0.038 0.000 0.852 371 N CB 0.052 38.512 38.487 -0.045 0.000 1.003 371 N HN -0.029 nan 8.380 nan 0.000 0.424 372 I N 1.253 121.789 120.570 -0.056 0.000 2.361 372 I HA -0.194 3.971 4.170 -0.007 0.000 0.251 372 I C 2.423 178.552 176.117 0.019 0.000 1.133 372 I CA 1.003 62.277 61.300 -0.044 0.000 1.413 372 I CB -1.304 36.662 38.000 -0.056 0.000 1.073 372 I HN 0.378 nan 8.210 nan 0.000 0.424 373 R N 1.092 121.596 120.500 0.006 0.000 2.070 373 R HA -0.206 4.130 4.340 -0.007 0.000 0.233 373 R C 2.530 178.881 176.300 0.086 0.000 1.137 373 R CA 1.665 57.801 56.100 0.060 0.000 0.945 373 R CB -0.262 30.046 30.300 0.013 0.000 0.845 373 R HN 0.234 nan 8.270 nan 0.000 0.430 374 R N 0.640 121.162 120.500 0.037 0.000 2.097 374 R HA -0.147 4.189 4.340 -0.007 0.000 0.236 374 R C 2.194 178.510 176.300 0.026 0.000 1.135 374 R CA 2.560 58.678 56.100 0.030 0.000 0.934 374 R CB -0.624 29.687 30.300 0.018 0.000 0.846 374 R HN 0.331 nan 8.270 nan 0.000 0.431 375 V N -1.569 118.340 119.914 -0.009 0.000 2.759 375 V HA -0.101 4.015 4.120 -0.007 0.000 0.256 375 V C 2.021 178.075 176.094 -0.066 0.000 1.080 375 V CA 1.534 63.784 62.300 -0.083 0.000 1.101 375 V CB -0.918 30.738 31.823 -0.278 0.000 0.698 375 V HN 0.328 nan 8.190 nan 0.000 0.477 376 F N 2.146 122.053 119.950 -0.072 0.000 2.367 376 F HA 0.161 4.683 4.527 -0.008 0.000 0.298 376 F C 1.931 177.721 175.800 -0.015 0.000 1.094 376 F CA 1.557 59.549 58.000 -0.014 0.000 1.409 376 F CB -0.514 38.500 39.000 0.024 0.000 1.064 376 F HN 0.192 nan 8.300 nan 0.000 0.528 377 N N -0.369 118.280 118.700 -0.085 0.000 2.331 377 N HA -0.183 4.552 4.740 -0.007 0.000 0.180 377 N C 1.528 176.957 175.510 -0.135 0.000 1.019 377 N CA 0.802 53.773 53.050 -0.132 0.000 0.881 377 N CB -0.146 38.338 38.487 -0.004 0.000 0.972 377 N HN 0.257 nan 8.380 nan 0.000 0.435 378 D N 0.354 120.704 120.400 -0.083 0.000 2.183 378 D HA -0.032 4.603 4.640 -0.007 0.000 0.203 378 D C 1.593 177.853 176.300 -0.067 0.000 0.969 378 D CA 0.602 54.594 54.000 -0.012 0.000 0.842 378 D CB 0.110 40.986 40.800 0.127 0.000 0.957 378 D HN 0.259 nan 8.370 nan 0.000 0.484 379 C N 0.395 119.576 119.300 -0.199 0.000 2.466 379 C HA 0.056 4.511 4.460 -0.007 0.000 0.278 379 C C 2.672 177.497 174.990 -0.275 0.000 1.288 379 C CA 0.062 58.943 59.018 -0.228 0.000 1.722 379 C CB -0.897 26.712 27.740 -0.219 0.000 2.017 379 C HN 0.367 nan 8.230 nan 0.000 0.488 380 R N 1.025 121.280 120.500 -0.408 0.000 2.159 380 R HA -0.184 4.152 4.340 -0.007 0.000 0.237 380 R C 1.661 177.893 176.300 -0.113 0.000 1.131 380 R CA 2.083 58.022 56.100 -0.268 0.000 0.982 380 R CB -0.379 29.724 30.300 -0.327 0.000 0.868 380 R HN 0.693 nan 8.270 nan 0.000 0.453 381 D N -0.147 120.179 120.400 -0.122 0.000 2.091 381 D HA -0.105 4.531 4.640 -0.007 0.000 0.199 381 D C 1.892 178.126 176.300 -0.111 0.000 0.980 381 D CA 1.220 55.172 54.000 -0.080 0.000 0.831 381 D CB 0.027 40.791 40.800 -0.060 0.000 0.987 381 D HN 0.224 nan 8.370 nan 0.000 0.460 382 I N 0.569 121.035 120.570 -0.173 0.000 2.194 382 I HA -0.257 3.908 4.170 -0.007 0.000 0.246 382 I C 2.302 178.280 176.117 -0.230 0.000 1.093 382 I CA 0.904 62.028 61.300 -0.294 0.000 1.355 382 I CB -0.307 37.383 38.000 -0.516 0.000 1.046 382 I HN 0.214 nan 8.210 nan 0.000 0.413 383 I N 0.010 120.470 120.570 -0.183 0.000 2.179 383 I HA -0.270 3.895 4.170 -0.007 0.000 0.242 383 I C 2.649 178.706 176.117 -0.100 0.000 1.088 383 I CA 1.189 62.379 61.300 -0.184 0.000 1.357 383 I CB -0.513 37.334 38.000 -0.255 0.000 1.051 383 I HN 0.299 nan 8.210 nan 0.000 0.409 384 Q N 0.509 120.297 119.800 -0.019 0.000 2.049 384 Q HA -0.161 4.174 4.340 -0.007 0.000 0.198 384 Q C 2.253 178.273 176.000 0.034 0.000 0.971 384 Q CA 1.253 57.094 55.803 0.064 0.000 0.833 384 Q CB -0.591 28.197 28.738 0.083 0.000 0.896 384 Q HN 0.455 nan 8.270 nan 0.000 0.434 385 R N -0.097 120.378 120.500 -0.042 0.000 2.127 385 R HA -0.064 4.271 4.340 -0.007 0.000 0.238 385 R C 1.369 177.528 176.300 -0.235 0.000 1.134 385 R CA 1.062 57.101 56.100 -0.101 0.000 0.975 385 R CB 0.155 30.401 30.300 -0.090 0.000 0.865 385 R HN 0.126 nan 8.270 nan 0.000 0.447 386 M N -0.056 119.438 119.600 -0.176 0.000 2.495 386 M HA 0.070 4.546 4.480 -0.007 0.000 0.237 386 M C -0.327 175.904 176.300 -0.116 0.000 1.131 386 M CA 0.411 55.605 55.300 -0.176 0.000 1.032 386 M CB -0.375 32.208 32.600 -0.028 0.000 1.513 386 M HN 0.149 nan 8.290 nan 0.000 0.488 387 H N -0.947 118.139 119.070 0.026 0.000 2.899 387 H HA -0.121 4.431 4.556 -0.007 0.000 0.282 387 H C 0.040 175.390 175.328 0.037 0.000 1.198 387 H CA 0.271 56.340 56.048 0.036 0.000 1.140 387 H CB -2.527 27.257 29.762 0.037 0.000 1.317 387 H HN 0.324 nan 8.280 nan 0.000 0.375 388 L N 0.000 121.287 121.223 0.107 0.000 2.949 388 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 388 L CA 0.000 54.871 54.840 0.051 0.000 0.813 388 L CB 0.000 42.044 42.059 -0.026 0.000 0.961 388 L HN 0.000 nan 8.230 nan 0.000 0.502