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 1lo0_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVKPGGSLKL ScAASGFSFR NYGMSWVRQT PEKRLEWVAS DATA SEQUENCE ISYXXXGGLI YYPDSIKGRF TISRDIAQNI LYLQMSSLRS EDTAMYHcIR DATA SEQUENCE GDSVWFTFWG QGTLVTVSAA KTTAPSVYPL APVCGDTTGS SVTLGcLVKG DATA SEQUENCE YFPEPVTLTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVT SSTWPSQSIT DATA SEQUENCE cNVAHPASST QVDKKIEPRG P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.576 176.600 -0.040 0.000 1.382 1 E CA 0.000 56.374 56.400 -0.044 0.000 0.976 1 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 2 V N 3.204 123.055 119.914 -0.104 0.000 2.694 2 V HA 0.101 4.221 4.120 0.000 0.000 0.306 2 V C 0.327 176.384 176.094 -0.061 0.000 1.054 2 V CA 0.636 62.888 62.300 -0.081 0.000 1.161 2 V CB 0.656 32.230 31.823 -0.414 0.000 0.916 2 V HN 0.721 nan 8.190 nan 0.000 0.490 3 K N 4.642 125.167 120.400 0.209 0.000 2.527 3 K HA 0.707 5.027 4.320 0.000 0.000 0.260 3 K C -1.981 174.873 176.600 0.423 0.000 0.937 3 K CA -0.822 55.654 56.287 0.315 0.000 0.826 3 K CB 1.941 34.537 32.500 0.160 0.000 1.359 3 K HN 0.574 nan 8.250 nan 0.000 0.434 4 L N 3.509 124.979 121.223 0.412 0.000 2.482 4 L HA 0.458 4.798 4.340 0.000 0.000 0.269 4 L C -1.282 175.679 176.870 0.153 0.000 0.967 4 L CA -1.088 53.908 54.840 0.261 0.000 0.851 4 L CB 2.152 44.334 42.059 0.206 0.000 1.242 4 L HN 0.289 nan 8.230 nan 0.000 0.404 5 V N 2.126 122.109 119.914 0.116 0.000 2.376 5 V HA 0.334 4.454 4.120 0.000 0.000 0.287 5 V C -0.392 175.762 176.094 0.100 0.000 1.015 5 V CA -0.712 61.647 62.300 0.098 0.000 0.834 5 V CB 1.769 33.644 31.823 0.085 0.000 1.001 5 V HN 0.642 nan 8.190 nan 0.000 0.428 6 E N 2.819 123.091 120.200 0.119 0.000 2.283 6 E HA 0.661 5.011 4.350 0.000 0.000 0.278 6 E C 0.040 176.725 176.600 0.140 0.000 1.027 6 E CA -0.164 56.347 56.400 0.184 0.000 0.843 6 E CB 1.442 31.298 29.700 0.261 0.000 1.062 6 E HN 0.823 nan 8.360 nan 0.000 0.401 7 S N 0.441 116.227 115.700 0.144 0.000 2.661 7 S HA 0.809 5.279 4.470 0.000 0.000 0.285 7 S C 0.751 175.391 174.600 0.066 0.000 1.138 7 S CA -0.400 57.853 58.200 0.089 0.000 0.855 7 S CB 1.799 65.046 63.200 0.079 0.000 1.136 7 S HN 0.867 nan 8.310 nan 0.000 0.484 8 G N -0.225 108.591 108.800 0.026 0.000 2.259 8 G HA2 -0.017 3.943 3.960 0.000 0.000 0.217 8 G HA3 -0.017 3.943 3.960 0.000 0.000 0.217 8 G C 0.632 175.496 174.900 -0.060 0.000 1.001 8 G CA -0.016 45.073 45.100 -0.019 0.000 0.627 8 G HN 1.564 nan 8.290 nan 0.000 0.501 9 G N 0.323 109.096 108.800 -0.045 0.000 2.491 9 G HA2 0.658 4.618 3.960 0.000 0.000 0.238 9 G HA3 0.658 4.618 3.960 0.000 0.000 0.238 9 G C 0.575 175.455 174.900 -0.034 0.000 1.277 9 G CA 1.154 46.221 45.100 -0.055 0.000 0.851 9 G HN 1.704 nan 8.290 nan 0.000 0.573 10 G N -0.173 108.608 108.800 -0.033 0.000 2.321 10 G HA2 0.486 4.446 3.960 0.000 0.000 0.296 10 G HA3 0.486 4.446 3.960 0.000 0.000 0.296 10 G C -1.573 173.334 174.900 0.012 0.000 1.287 10 G CA -0.752 44.343 45.100 -0.008 0.000 0.846 10 G HN 1.092 nan 8.290 nan 0.000 0.508 11 L N 0.563 121.810 121.223 0.040 0.000 2.349 11 L HA 0.805 5.145 4.340 0.000 0.000 0.275 11 L C -0.115 176.786 176.870 0.051 0.000 1.115 11 L CA -0.602 54.289 54.840 0.085 0.000 0.820 11 L CB 1.344 43.494 42.059 0.151 0.000 1.135 11 L HN 0.958 nan 8.230 nan 0.000 0.445 12 V N 5.852 125.796 119.914 0.049 0.000 2.733 12 V HA 0.455 4.575 4.120 0.000 0.000 0.306 12 V C -0.714 175.392 176.094 0.018 0.000 1.084 12 V CA -0.825 61.483 62.300 0.013 0.000 0.905 12 V CB 1.939 33.745 31.823 -0.028 0.000 1.010 12 V HN 0.927 nan 8.190 nan 0.000 0.424 13 K N 6.131 126.533 120.400 0.002 0.000 2.355 13 K HA 0.469 4.789 4.320 0.000 0.000 0.270 13 K C -2.650 173.945 176.600 -0.009 0.000 1.003 13 K CA -1.339 54.943 56.287 -0.010 0.000 0.957 13 K CB 0.130 32.619 32.500 -0.020 0.000 0.939 13 K HN 0.421 nan 8.250 nan 0.000 0.482 14 P HA -0.134 nan 4.420 nan 0.000 0.266 14 P C 0.852 178.148 177.300 -0.006 0.000 1.186 14 P CA 1.482 64.580 63.100 -0.003 0.000 0.767 14 P CB 0.431 32.125 31.700 -0.011 0.000 0.820 15 G N 1.324 110.126 108.800 0.002 0.000 2.609 15 G HA2 -0.259 3.701 3.960 0.000 0.000 0.235 15 G HA3 -0.259 3.701 3.960 0.000 0.000 0.235 15 G C 0.837 175.731 174.900 -0.010 0.000 1.177 15 G CA 0.228 45.326 45.100 -0.002 0.000 0.707 15 G HN 0.919 nan 8.290 nan 0.000 0.513 16 G N 0.147 108.936 108.800 -0.018 0.000 2.855 16 G HA2 0.412 4.372 3.960 0.000 0.000 0.248 16 G HA3 0.412 4.372 3.960 0.000 0.000 0.248 16 G C 0.321 175.193 174.900 -0.047 0.000 1.243 16 G CA 1.123 46.205 45.100 -0.030 0.000 0.881 16 G HN 1.217 nan 8.290 nan 0.000 0.598 17 S N -1.291 114.371 115.700 -0.064 0.000 2.664 17 S HA 0.721 5.191 4.470 0.000 0.000 0.304 17 S C -0.878 173.645 174.600 -0.129 0.000 1.099 17 S CA -0.455 57.686 58.200 -0.099 0.000 1.003 17 S CB 1.772 64.920 63.200 -0.087 0.000 1.092 17 S HN 0.720 nan 8.310 nan 0.000 0.525 18 L N 1.666 122.775 121.223 -0.191 0.000 2.591 18 L HA 0.547 4.887 4.340 0.000 0.000 0.257 18 L C -1.609 175.103 176.870 -0.263 0.000 0.935 18 L CA -0.283 54.429 54.840 -0.214 0.000 0.873 18 L CB 1.818 43.724 42.059 -0.255 0.000 1.397 18 L HN 0.591 nan 8.230 nan 0.000 0.414 19 K N 4.925 125.205 120.400 -0.199 0.000 2.376 19 K HA 0.625 4.945 4.320 0.000 0.000 0.257 19 K C -1.721 174.792 176.600 -0.145 0.000 0.939 19 K CA -0.564 55.618 56.287 -0.176 0.000 0.809 19 K CB 1.154 33.594 32.500 -0.100 0.000 1.121 19 K HN 0.747 nan 8.250 nan 0.000 0.425 20 L N 2.036 123.133 121.223 -0.211 0.000 2.334 20 L HA 0.465 4.805 4.340 0.000 0.000 0.275 20 L C 0.022 176.966 176.870 0.122 0.000 1.036 20 L CA -0.748 53.997 54.840 -0.158 0.000 0.807 20 L CB 1.956 43.713 42.059 -0.504 0.000 1.231 20 L HN 0.604 nan 8.230 nan 0.000 0.438 21 S N 0.179 116.013 115.700 0.223 0.000 2.634 21 S HA 0.601 5.071 4.470 0.000 0.000 0.296 21 S C -1.233 173.533 174.600 0.275 0.000 1.104 21 S CA -0.602 57.743 58.200 0.241 0.000 0.920 21 S CB 2.238 65.556 63.200 0.197 0.000 1.111 21 S HN 0.732 nan 8.310 nan 0.000 0.493 22 c N 2.223 120.891 118.600 0.113 0.000 2.887 22 c HA 0.731 5.301 4.570 0.000 0.000 0.379 22 c C -0.350 173.763 174.090 0.039 0.000 1.064 22 c CA -0.504 55.873 56.329 0.080 0.000 1.282 22 c CB -0.968 41.511 42.510 -0.052 0.000 1.749 22 c HN 0.987 nan 8.230 nan 0.000 0.489 23 A N 4.748 127.592 122.820 0.039 0.000 2.310 23 A HA 0.727 5.047 4.320 0.000 0.000 0.300 23 A C 0.596 178.190 177.584 0.016 0.000 1.269 23 A CA 0.476 52.516 52.037 0.005 0.000 0.909 23 A CB 0.223 19.223 19.000 -0.001 0.000 1.144 23 A HN 1.916 nan 8.150 nan 0.000 0.540 24 A N 2.766 125.562 122.820 -0.040 0.000 2.286 24 A HA 0.806 5.126 4.320 0.000 0.000 0.286 24 A C 0.406 177.803 177.584 -0.311 0.000 1.097 24 A CA -0.265 51.714 52.037 -0.096 0.000 0.821 24 A CB 0.610 19.532 19.000 -0.129 0.000 1.076 24 A HN 0.978 nan 8.150 nan 0.000 0.490 25 S N -1.404 114.138 115.700 -0.262 0.000 2.579 25 S HA 0.669 5.139 4.470 0.000 0.000 0.272 25 S C 0.576 175.090 174.600 -0.144 0.000 1.141 25 S CA 0.149 58.209 58.200 -0.233 0.000 0.843 25 S CB 1.685 64.840 63.200 -0.076 0.000 1.122 25 S HN 2.399 nan 8.310 nan 0.000 0.468 26 G N 0.496 109.229 108.800 -0.112 0.000 2.184 26 G HA2 -0.219 3.741 3.960 0.000 0.000 0.264 26 G HA3 -0.219 3.741 3.960 0.000 0.000 0.264 26 G C -0.151 174.826 174.900 0.129 0.000 0.975 26 G CA 1.088 46.200 45.100 0.021 0.000 0.642 26 G HN 1.449 nan 8.290 nan 0.000 0.536 27 F N -1.864 118.046 119.950 -0.066 0.000 2.877 27 F HA 0.834 5.361 4.527 0.000 0.000 0.319 27 F C -0.536 175.277 175.800 0.022 0.000 1.174 27 F CA -1.048 56.946 58.000 -0.011 0.000 0.903 27 F CB 1.020 39.928 39.000 -0.153 0.000 1.357 27 F HN 0.554 nan 8.300 nan 0.000 0.472 28 S N 0.236 116.104 115.700 0.281 0.000 2.500 28 S HA 0.540 5.010 4.470 0.000 0.000 0.301 28 S C 0.030 174.949 174.600 0.533 0.000 1.092 28 S CA -0.569 57.716 58.200 0.142 0.000 1.030 28 S CB 0.633 63.911 63.200 0.131 0.000 1.031 28 S HN 0.551 nan 8.310 nan 0.000 0.483 29 F N 2.828 122.920 119.950 0.236 0.000 2.333 29 F HA 0.117 4.644 4.527 0.000 0.000 0.300 29 F C 2.358 178.317 175.800 0.265 0.000 1.083 29 F CA 0.697 58.872 58.000 0.291 0.000 1.395 29 F CB -0.563 38.539 39.000 0.169 0.000 1.056 29 F HN 0.621 nan 8.300 nan 0.000 0.529 30 R N 0.090 120.826 120.500 0.394 0.000 2.280 30 R HA -0.029 4.311 4.340 0.000 0.000 0.207 30 R C 1.192 177.670 176.300 0.297 0.000 1.043 30 R CA 0.644 56.924 56.100 0.299 0.000 1.006 30 R CB -0.028 30.391 30.300 0.200 0.000 0.885 30 R HN 0.187 nan 8.270 nan 0.000 0.467 31 N N -1.165 117.687 118.700 0.253 0.000 2.197 31 N HA 0.040 4.780 4.740 0.000 0.000 0.201 31 N C -0.990 174.264 175.510 -0.426 0.000 1.148 31 N CA 0.391 53.391 53.050 -0.084 0.000 0.883 31 N CB 0.878 39.289 38.487 -0.127 0.000 1.012 31 N HN 0.031 nan 8.380 nan 0.000 0.507 32 Y N -0.507 119.946 120.300 0.254 0.000 2.534 32 Y HA 0.531 5.081 4.550 0.000 0.000 0.345 32 Y C 0.566 176.568 175.900 0.170 0.000 1.031 32 Y CA -1.344 56.853 58.100 0.161 0.000 1.022 32 Y CB 1.480 39.999 38.460 0.098 0.000 1.292 32 Y HN -0.199 nan 8.280 nan 0.000 0.459 33 G N 2.970 111.904 108.800 0.223 0.000 2.372 33 G HA2 0.558 4.518 3.960 0.000 0.000 0.283 33 G HA3 0.558 4.518 3.960 0.000 0.000 0.283 33 G C -0.732 174.218 174.900 0.082 0.000 1.177 33 G CA -0.599 44.575 45.100 0.123 0.000 0.842 33 G HN 0.296 nan 8.290 nan 0.000 0.503 34 M N 0.975 120.591 119.600 0.025 0.000 2.508 34 M HA 0.592 5.072 4.480 0.000 0.000 0.327 34 M C -0.156 176.162 176.300 0.030 0.000 1.160 34 M CA -0.744 54.520 55.300 -0.061 0.000 0.980 34 M CB 1.648 34.068 32.600 -0.301 0.000 1.693 34 M HN 0.402 nan 8.290 nan 0.000 0.452 35 S N 0.386 116.077 115.700 -0.015 0.000 2.618 35 S HA 0.704 5.174 4.470 0.000 0.000 0.277 35 S C -1.965 172.558 174.600 -0.128 0.000 1.138 35 S CA -0.745 57.538 58.200 0.139 0.000 0.844 35 S CB 1.768 65.259 63.200 0.484 0.000 1.127 35 S HN 0.655 nan 8.310 nan 0.000 0.474 36 W N 1.121 122.472 121.300 0.085 0.000 2.600 36 W HA 0.702 5.362 4.660 0.000 0.000 0.325 36 W C -1.109 175.373 176.519 -0.061 0.000 1.034 36 W CA -0.490 56.870 57.345 0.025 0.000 1.226 36 W CB 1.539 31.075 29.460 0.127 0.000 1.379 36 W HN 0.341 nan 8.180 nan 0.000 0.466 37 V N 4.479 124.424 119.914 0.053 0.000 2.709 37 V HA 0.568 4.688 4.120 0.000 0.000 0.308 37 V C -0.251 175.878 176.094 0.058 0.000 1.062 37 V CA -1.286 60.953 62.300 -0.102 0.000 0.901 37 V CB 1.858 33.312 31.823 -0.615 0.000 1.003 37 V HN 0.575 nan 8.190 nan 0.000 0.425 38 R N 3.246 123.716 120.500 -0.051 0.000 2.732 38 R HA 0.794 5.134 4.340 0.000 0.000 0.278 38 R C -0.828 175.463 176.300 -0.015 0.000 0.976 38 R CA -0.873 55.106 56.100 -0.201 0.000 0.963 38 R CB 2.132 31.954 30.300 -0.798 0.000 1.150 38 R HN 0.659 nan 8.270 nan 0.000 0.478 39 Q N 1.982 121.806 119.800 0.039 0.000 2.333 39 Q HA 0.226 4.566 4.340 0.000 0.000 0.268 39 Q C -0.764 175.254 176.000 0.030 0.000 1.007 39 Q CA -0.667 55.181 55.803 0.075 0.000 0.810 39 Q CB 1.869 30.695 28.738 0.147 0.000 1.264 39 Q HN 0.834 nan 8.270 nan 0.000 0.452 40 T N 0.988 115.557 114.554 0.025 0.000 2.788 40 T HA 0.291 4.642 4.350 0.000 0.000 0.287 40 T C -1.839 172.892 174.700 0.051 0.000 1.007 40 T CA -1.308 60.813 62.100 0.034 0.000 1.005 40 T CB 0.573 69.461 68.868 0.033 0.000 1.012 40 T HN 0.438 nan 8.240 nan 0.000 0.530 41 P HA -0.107 nan 4.420 nan 0.000 0.217 41 P C 1.225 178.560 177.300 0.060 0.000 1.148 41 P CA 0.929 64.072 63.100 0.071 0.000 0.828 41 P CB -0.005 31.749 31.700 0.091 0.000 0.783 42 E N -0.718 119.513 120.200 0.051 0.000 2.494 42 E HA -0.037 4.313 4.350 0.000 0.000 0.193 42 E C 0.270 176.892 176.600 0.037 0.000 1.074 42 E CA 0.273 56.699 56.400 0.043 0.000 0.867 42 E CB -0.502 29.220 29.700 0.038 0.000 0.924 42 E HN 0.133 nan 8.360 nan 0.000 0.502 43 K N 0.308 120.731 120.400 0.039 0.000 3.291 43 K HA -0.204 4.116 4.320 0.000 0.000 0.290 43 K C 0.066 176.684 176.600 0.030 0.000 1.235 43 K CA 0.570 56.876 56.287 0.032 0.000 0.848 43 K CB -2.085 30.429 32.500 0.024 0.000 1.295 43 K HN 0.380 nan 8.250 nan 0.000 0.497 44 R N 0.973 121.494 120.500 0.034 0.000 2.349 44 R HA 0.432 4.772 4.340 0.000 0.000 0.299 44 R C -0.068 176.260 176.300 0.047 0.000 1.027 44 R CA -0.545 55.577 56.100 0.037 0.000 0.958 44 R CB 0.644 30.965 30.300 0.034 0.000 1.047 44 R HN 0.089 nan 8.270 nan 0.000 0.468 45 L N 4.142 125.402 121.223 0.063 0.000 2.292 45 L HA 0.357 4.697 4.340 0.000 0.000 0.284 45 L C -0.254 176.671 176.870 0.092 0.000 1.065 45 L CA -0.138 54.758 54.840 0.094 0.000 0.806 45 L CB 1.478 43.620 42.059 0.138 0.000 1.175 45 L HN 0.654 nan 8.230 nan 0.000 0.431 46 E N 2.488 122.734 120.200 0.076 0.000 2.246 46 E HA 0.132 4.482 4.350 0.000 0.000 0.266 46 E C -1.494 175.171 176.600 0.110 0.000 0.880 46 E CA -0.769 55.681 56.400 0.084 0.000 0.762 46 E CB 2.135 31.852 29.700 0.029 0.000 1.180 46 E HN 0.399 nan 8.360 nan 0.000 0.416 47 W N 4.600 125.885 121.300 -0.024 0.000 2.210 47 W HA 0.150 4.810 4.660 0.000 0.000 0.330 47 W C -0.305 176.241 176.519 0.046 0.000 1.334 47 W CA 0.022 57.352 57.345 -0.024 0.000 1.227 47 W CB 0.633 30.102 29.460 0.014 0.000 1.178 47 W HN 0.361 nan 8.180 nan 0.000 0.560 48 V N 4.580 124.287 119.914 -0.347 0.000 2.721 48 V HA 0.525 4.645 4.120 0.000 0.000 0.236 48 V C 0.712 176.467 176.094 -0.564 0.000 1.116 48 V CA 0.990 63.115 62.300 -0.292 0.000 1.148 48 V CB -0.664 31.256 31.823 0.162 0.000 0.886 48 V HN 0.781 nan 8.190 nan 0.000 0.490 49 A N -0.188 122.394 122.820 -0.396 0.000 2.590 49 A HA 0.701 5.021 4.320 0.000 0.000 0.294 49 A C -0.781 176.999 177.584 0.327 0.000 1.046 49 A CA 0.216 52.136 52.037 -0.194 0.000 0.684 49 A CB 1.335 20.335 19.000 -0.000 0.000 1.279 49 A HN 0.558 nan 8.150 nan 0.000 0.415 50 S N 0.184 116.142 115.700 0.431 0.000 2.564 50 S HA 0.840 5.310 4.470 0.000 0.000 0.274 50 S C -0.891 173.911 174.600 0.336 0.000 1.124 50 S CA -0.509 57.985 58.200 0.491 0.000 0.869 50 S CB 1.626 65.272 63.200 0.743 0.000 1.105 50 S HN 1.958 nan 8.310 nan 0.000 0.472 51 I N 2.216 122.930 120.570 0.240 0.000 2.499 51 I HA 0.529 4.699 4.170 0.000 0.000 0.288 51 I C -0.040 176.159 176.117 0.137 0.000 1.048 51 I CA -0.378 61.014 61.300 0.154 0.000 1.062 51 I CB 2.031 40.068 38.000 0.062 0.000 1.238 51 I HN 1.019 nan 8.210 nan 0.000 0.426 52 S N 5.947 121.735 115.700 0.145 0.000 2.614 52 S HA 0.284 4.754 4.470 0.000 0.000 0.265 52 S C 0.126 174.711 174.600 -0.025 0.000 1.303 52 S CA -0.433 57.811 58.200 0.074 0.000 1.000 52 S CB 0.640 63.870 63.200 0.051 0.000 0.935 52 S HN 0.633 nan 8.310 nan 0.000 0.551 58 G N -0.282 108.417 108.800 -0.169 0.000 2.176 58 G HA2 -0.161 3.799 3.960 0.000 0.000 0.232 58 G HA3 -0.161 3.799 3.960 0.000 0.000 0.232 58 G C 0.230 175.097 174.900 -0.056 0.000 0.986 58 G CA 0.155 45.217 45.100 -0.063 0.000 0.643 58 G HN 0.754 nan 8.290 nan 0.000 0.522 59 L N 1.414 122.599 121.223 -0.062 0.000 2.410 59 L HA 0.504 4.844 4.340 0.000 0.000 0.273 59 L C 0.953 177.739 176.870 -0.140 0.000 1.144 59 L CA 0.350 55.134 54.840 -0.093 0.000 0.863 59 L CB 0.798 42.860 42.059 0.005 0.000 1.140 59 L HN 0.197 nan 8.230 nan 0.000 0.463 60 I N 3.739 124.107 120.570 -0.337 0.000 2.460 60 I HA 0.356 4.526 4.170 0.000 0.000 0.298 60 I C -0.949 174.776 176.117 -0.653 0.000 0.989 60 I CA -0.734 60.365 61.300 -0.334 0.000 1.173 60 I CB 1.251 39.131 38.000 -0.200 0.000 1.338 60 I HN 0.400 nan 8.210 nan 0.000 0.456 61 Y N 4.785 125.029 120.300 -0.095 0.000 2.442 61 Y HA 0.589 5.139 4.550 0.000 0.000 0.344 61 Y C -0.942 174.866 175.900 -0.152 0.000 0.976 61 Y CA -0.872 57.281 58.100 0.089 0.000 1.040 61 Y CB 1.600 40.305 38.460 0.408 0.000 1.228 61 Y HN 0.314 nan 8.280 nan 0.000 0.451 62 Y N 2.127 122.549 120.300 0.203 0.000 2.588 62 Y HA 0.614 5.164 4.550 0.000 0.000 0.343 62 Y C -2.516 173.246 175.900 -0.231 0.000 1.065 62 Y CA -2.438 55.512 58.100 -0.251 0.000 1.038 62 Y CB 2.185 40.553 38.460 -0.153 0.000 1.297 62 Y HN 0.344 nan 8.280 nan 0.000 0.467 63 P HA 0.163 nan 4.420 nan 0.000 0.281 63 P C -0.381 176.908 177.300 -0.017 0.000 1.264 63 P CA -0.298 62.786 63.100 -0.026 0.000 0.824 63 P CB 1.492 33.137 31.700 -0.092 0.000 1.092 64 D N -0.014 120.400 120.400 0.023 0.000 2.221 64 D HA -0.135 4.505 4.640 0.000 0.000 0.204 64 D C 1.862 178.112 176.300 -0.083 0.000 0.982 64 D CA 1.672 55.661 54.000 -0.017 0.000 0.857 64 D CB -0.352 40.451 40.800 0.005 0.000 0.934 64 D HN 0.446 nan 8.370 nan 0.000 0.475 65 S N -0.161 115.480 115.700 -0.099 0.000 2.423 65 S HA -0.108 4.362 4.470 0.000 0.000 0.231 65 S C 1.804 176.242 174.600 -0.270 0.000 1.014 65 S CA 0.519 58.629 58.200 -0.151 0.000 0.965 65 S CB -0.003 63.122 63.200 -0.124 0.000 0.785 65 S HN 0.080 nan 8.310 nan 0.000 0.495 66 I N 0.779 121.159 120.570 -0.317 0.000 3.939 66 I HA 0.317 4.487 4.170 0.000 0.000 0.313 66 I C 0.848 176.692 176.117 -0.454 0.000 1.274 66 I CA -0.326 60.672 61.300 -0.503 0.000 1.301 66 I CB -0.009 37.702 38.000 -0.482 0.000 1.105 66 I HN 0.170 nan 8.210 nan 0.000 0.427 67 K N 0.950 121.145 120.400 -0.340 0.000 2.472 67 K HA 0.221 4.541 4.320 0.000 0.000 0.280 67 K C 1.206 177.610 176.600 -0.327 0.000 1.028 67 K CA 1.174 57.222 56.287 -0.397 0.000 1.045 67 K CB -0.009 32.402 32.500 -0.149 0.000 0.902 67 K HN 0.383 nan 8.250 nan 0.000 0.478 68 G N 4.433 113.011 108.800 -0.371 0.000 2.358 68 G HA2 -0.313 3.647 3.960 0.000 0.000 0.224 68 G HA3 -0.313 3.647 3.960 0.000 0.000 0.224 68 G C 1.022 175.820 174.900 -0.169 0.000 1.073 68 G CA 0.309 45.279 45.100 -0.216 0.000 0.635 68 G HN 0.692 nan 8.290 nan 0.000 0.509 69 R N -0.712 119.680 120.500 -0.180 0.000 2.075 69 R HA 0.356 4.696 4.340 0.000 0.000 0.220 69 R C 0.576 177.001 176.300 0.207 0.000 1.118 69 R CA 0.766 56.849 56.100 -0.029 0.000 0.986 69 R CB -0.005 30.234 30.300 -0.100 0.000 0.884 69 R HN 0.292 nan 8.270 nan 0.000 0.439 70 F N 0.922 120.732 119.950 -0.234 0.000 2.425 70 F HA 0.377 4.904 4.527 0.000 0.000 0.331 70 F C 0.233 175.922 175.800 -0.186 0.000 1.085 70 F CA -1.143 56.748 58.000 -0.182 0.000 1.028 70 F CB 1.761 40.690 39.000 -0.117 0.000 1.177 70 F HN -0.256 nan 8.300 nan 0.000 0.487 71 T N 4.438 119.074 114.554 0.137 0.000 2.881 71 T HA 0.531 4.881 4.350 0.000 0.000 0.291 71 T C -0.297 174.554 174.700 0.253 0.000 0.990 71 T CA -0.502 61.722 62.100 0.207 0.000 0.976 71 T CB 0.875 69.799 68.868 0.093 0.000 0.970 71 T HN 0.442 nan 8.240 nan 0.000 0.438 72 I N 1.549 122.355 120.570 0.393 0.000 2.428 72 I HA 0.879 5.049 4.170 0.000 0.000 0.296 72 I C 0.125 176.394 176.117 0.252 0.000 0.985 72 I CA -0.485 61.001 61.300 0.311 0.000 1.260 72 I CB 1.443 39.618 38.000 0.291 0.000 1.389 72 I HN 0.662 nan 8.210 nan 0.000 0.484 73 S N 5.084 120.954 115.700 0.284 0.000 2.656 73 S HA 0.799 5.269 4.470 0.000 0.000 0.273 73 S C -0.908 173.886 174.600 0.324 0.000 1.168 73 S CA -1.125 57.228 58.200 0.255 0.000 0.817 73 S CB 2.302 65.637 63.200 0.224 0.000 1.146 73 S HN 1.065 nan 8.310 nan 0.000 0.475 74 R N 0.086 120.770 120.500 0.307 0.000 2.643 74 R HA 0.584 4.924 4.340 0.000 0.000 0.269 74 R C -2.208 174.331 176.300 0.399 0.000 1.037 74 R CA -0.700 55.601 56.100 0.335 0.000 0.894 74 R CB 1.463 31.850 30.300 0.146 0.000 1.238 74 R HN 0.583 nan 8.270 nan 0.000 0.459 75 D N 3.712 124.385 120.400 0.457 0.000 2.473 75 D HA 0.245 4.885 4.640 0.000 0.000 0.226 75 D C 0.973 177.429 176.300 0.260 0.000 1.089 75 D CA -0.519 53.685 54.000 0.340 0.000 0.883 75 D CB 0.952 41.969 40.800 0.362 0.000 1.029 75 D HN 0.663 nan 8.370 nan 0.000 0.517 76 I N 2.384 123.094 120.570 0.234 0.000 2.226 76 I HA -0.245 3.925 4.170 0.000 0.000 0.245 76 I C 2.407 178.524 176.117 -0.001 0.000 1.100 76 I CA 0.870 62.267 61.300 0.161 0.000 1.374 76 I CB -0.050 38.053 38.000 0.171 0.000 1.057 76 I HN 0.380 nan 8.210 nan 0.000 0.413 77 A N 0.188 123.024 122.820 0.026 0.000 1.877 77 A HA -0.242 4.078 4.320 0.000 0.000 0.216 77 A C 2.218 179.770 177.584 -0.054 0.000 1.186 77 A CA 1.583 53.613 52.037 -0.010 0.000 0.620 77 A CB -0.553 18.458 19.000 0.018 0.000 0.822 77 A HN 0.475 nan 8.150 nan 0.000 0.443 78 Q N -1.951 117.830 119.800 -0.032 0.000 2.424 78 Q HA 0.032 4.372 4.340 0.000 0.000 0.204 78 Q C -0.270 175.629 176.000 -0.168 0.000 0.933 78 Q CA 0.175 55.943 55.803 -0.057 0.000 0.929 78 Q CB 0.196 28.945 28.738 0.018 0.000 1.037 78 Q HN 0.675 nan 8.270 nan 0.000 0.511 79 N N 0.453 118.984 118.700 -0.281 0.000 2.746 79 N HA -0.163 4.577 4.740 0.000 0.000 0.250 79 N C -1.711 173.501 175.510 -0.496 0.000 1.055 79 N CA 0.458 53.062 53.050 -0.743 0.000 0.699 79 N CB -0.940 37.074 38.487 -0.789 0.000 0.919 79 N HN 0.213 nan 8.380 nan 0.000 0.548 80 I N 0.444 120.990 120.570 -0.040 0.000 2.466 80 I HA 0.381 4.551 4.170 0.000 0.000 0.289 80 I C -0.216 175.921 176.117 0.034 0.000 1.026 80 I CA -1.044 60.243 61.300 -0.023 0.000 1.078 80 I CB 1.631 39.498 38.000 -0.222 0.000 1.249 80 I HN 0.033 nan 8.210 nan 0.000 0.429 81 L N 7.278 128.493 121.223 -0.013 0.000 2.322 81 L HA 0.564 4.904 4.340 0.000 0.000 0.279 81 L C -1.394 175.405 176.870 -0.118 0.000 1.036 81 L CA 0.086 54.872 54.840 -0.090 0.000 0.807 81 L CB 0.807 42.747 42.059 -0.200 0.000 1.226 81 L HN 0.324 nan 8.230 nan 0.000 0.433 82 Y N 4.426 124.957 120.300 0.385 0.000 2.562 82 Y HA 0.714 5.264 4.550 0.000 0.000 0.343 82 Y C -0.866 175.206 175.900 0.288 0.000 1.025 82 Y CA -0.922 57.379 58.100 0.335 0.000 1.082 82 Y CB 1.883 40.441 38.460 0.164 0.000 1.264 82 Y HN 0.473 nan 8.280 nan 0.000 0.478 83 L N 2.579 123.848 121.223 0.077 0.000 2.518 83 L HA 0.402 4.742 4.340 0.000 0.000 0.262 83 L C -1.476 175.180 176.870 -0.357 0.000 0.982 83 L CA -0.580 54.048 54.840 -0.354 0.000 0.873 83 L CB 1.260 42.555 42.059 -1.274 0.000 1.198 83 L HN 0.528 nan 8.230 nan 0.000 0.427 84 Q N 5.471 125.145 119.800 -0.210 0.000 2.314 84 Q HA 0.459 4.799 4.340 0.000 0.000 0.257 84 Q C -0.970 174.804 176.000 -0.376 0.000 0.975 84 Q CA 0.157 55.820 55.803 -0.233 0.000 0.933 84 Q CB 1.612 30.284 28.738 -0.111 0.000 1.195 84 Q HN 0.664 nan 8.270 nan 0.000 0.426 85 M N 1.540 120.825 119.600 -0.524 0.000 2.294 85 M HA 0.396 4.876 4.480 0.000 0.000 0.335 85 M C -0.073 176.054 176.300 -0.288 0.000 1.079 85 M CA -0.363 54.494 55.300 -0.738 0.000 0.982 85 M CB 2.060 33.958 32.600 -1.171 0.000 1.651 85 M HN 0.650 nan 8.290 nan 0.000 0.437 86 S N -0.030 115.641 115.700 -0.048 0.000 2.776 86 S HA 0.672 5.142 4.470 0.000 0.000 0.292 86 S C -0.156 174.511 174.600 0.112 0.000 1.187 86 S CA -0.616 57.590 58.200 0.010 0.000 0.834 86 S CB 1.471 64.667 63.200 -0.005 0.000 1.199 86 S HN 0.736 nan 8.310 nan 0.000 0.514 87 S N -0.199 115.532 115.700 0.052 0.000 3.581 87 S HA -0.138 4.332 4.470 0.000 0.000 0.354 87 S C 0.050 174.698 174.600 0.081 0.000 1.059 87 S CA 0.576 58.803 58.200 0.045 0.000 1.060 87 S CB -2.125 61.089 63.200 0.023 0.000 0.908 87 S HN 0.652 nan 8.310 nan 0.000 0.475 88 L N 0.664 121.937 121.223 0.084 0.000 2.416 88 L HA 0.413 4.753 4.340 0.000 0.000 0.272 88 L C 0.879 177.786 176.870 0.061 0.000 1.161 88 L CA 0.279 55.181 54.840 0.102 0.000 0.845 88 L CB 0.514 42.605 42.059 0.054 0.000 1.119 88 L HN 0.237 nan 8.230 nan 0.000 0.464 89 R N -0.027 120.517 120.500 0.073 0.000 2.950 89 R HA 0.293 4.633 4.340 0.000 0.000 0.253 89 R C 0.971 177.308 176.300 0.061 0.000 1.168 89 R CA -0.153 55.974 56.100 0.044 0.000 1.014 89 R CB 1.362 31.677 30.300 0.025 0.000 1.228 89 R HN 0.629 nan 8.270 nan 0.000 0.487 90 S N -0.164 115.562 115.700 0.043 0.000 2.402 90 S HA -0.129 4.341 4.470 0.000 0.000 0.229 90 S C 1.001 175.644 174.600 0.071 0.000 1.021 90 S CA 1.213 59.447 58.200 0.055 0.000 0.974 90 S CB -0.190 63.028 63.200 0.030 0.000 0.800 90 S HN 0.583 nan 8.310 nan 0.000 0.484 91 E N 1.709 121.943 120.200 0.057 0.000 2.338 91 E HA -0.021 4.329 4.350 0.000 0.000 0.197 91 E C 1.091 177.745 176.600 0.089 0.000 1.007 91 E CA 0.960 57.393 56.400 0.056 0.000 0.849 91 E CB -0.267 29.450 29.700 0.027 0.000 0.774 91 E HN 0.569 nan 8.360 nan 0.000 0.506 92 D N 0.129 120.609 120.400 0.133 0.000 2.355 92 D HA -0.019 4.621 4.640 0.000 0.000 0.218 92 D C -0.079 176.394 176.300 0.289 0.000 1.004 92 D CA 0.449 54.596 54.000 0.245 0.000 0.880 92 D CB 0.012 40.999 40.800 0.311 0.000 0.911 92 D HN 0.031 nan 8.370 nan 0.000 0.528 93 T N 1.587 116.258 114.554 0.194 0.000 2.761 93 T HA 0.420 4.770 4.350 0.000 0.000 0.287 93 T C 0.231 175.037 174.700 0.177 0.000 0.931 93 T CA 0.043 62.258 62.100 0.192 0.000 1.164 93 T CB 0.640 69.599 68.868 0.151 0.000 0.876 93 T HN 0.130 nan 8.240 nan 0.000 0.534 94 A N 4.004 126.964 122.820 0.233 0.000 2.483 94 A HA 0.724 5.045 4.320 0.000 0.000 0.294 94 A C -1.354 176.321 177.584 0.152 0.000 1.077 94 A CA -0.999 51.099 52.037 0.102 0.000 0.633 94 A CB 1.001 19.934 19.000 -0.113 0.000 1.318 94 A HN 0.645 nan 8.150 nan 0.000 0.455 95 M N 1.008 120.629 119.600 0.034 0.000 2.113 95 M HA 0.667 5.147 4.480 0.000 0.000 0.352 95 M C -2.027 174.218 176.300 -0.093 0.000 1.170 95 M CA -0.181 55.132 55.300 0.021 0.000 1.053 95 M CB 0.066 32.669 32.600 0.006 0.000 1.601 95 M HN 0.455 nan 8.290 nan 0.000 0.459 96 Y N 4.734 124.979 120.300 -0.092 0.000 2.328 96 Y HA 0.457 5.007 4.550 0.000 0.000 0.337 96 Y C -0.092 175.858 175.900 0.084 0.000 1.008 96 Y CA -0.309 57.830 58.100 0.065 0.000 1.129 96 Y CB 0.798 39.285 38.460 0.046 0.000 1.185 96 Y HN 0.536 nan 8.280 nan 0.000 0.476 97 H N 2.175 121.504 119.070 0.431 0.000 2.495 97 H HA 0.420 4.976 4.556 0.000 0.000 0.348 97 H C -0.551 174.731 175.328 -0.078 0.000 1.113 97 H CA -1.014 55.164 56.048 0.217 0.000 1.195 97 H CB 1.435 31.300 29.762 0.173 0.000 1.521 97 H HN 0.782 nan 8.280 nan 0.000 0.509 98 c N 3.155 121.532 118.600 -0.372 0.000 2.401 98 c HA 0.779 5.349 4.570 0.000 0.000 0.365 98 c C 0.497 174.310 174.090 -0.461 0.000 1.250 98 c CA -0.806 54.998 56.329 -0.874 0.000 2.131 98 c CB -1.022 40.853 42.510 -1.058 0.000 2.445 98 c HN 0.614 nan 8.230 nan 0.000 0.550 99 I N 1.869 122.169 120.570 -0.451 0.000 2.647 99 I HA 0.554 4.724 4.170 0.000 0.000 0.295 99 I C -0.092 175.934 176.117 -0.152 0.000 1.078 99 I CA -0.698 60.388 61.300 -0.357 0.000 1.048 99 I CB 1.650 39.289 38.000 -0.602 0.000 1.239 99 I HN 0.728 nan 8.210 nan 0.000 0.421 100 R N 3.082 123.533 120.500 -0.081 0.000 2.338 100 R HA 0.715 5.055 4.340 0.000 0.000 0.317 100 R C -0.475 175.802 176.300 -0.038 0.000 0.968 100 R CA -0.317 55.720 56.100 -0.106 0.000 0.849 100 R CB 1.679 31.754 30.300 -0.375 0.000 1.128 100 R HN 0.929 nan 8.270 nan 0.000 0.448 101 G N 1.878 110.678 108.800 -0.001 0.000 2.685 101 G HA2 0.322 4.282 3.960 0.000 0.000 0.298 101 G HA3 0.322 4.282 3.960 0.000 0.000 0.298 101 G C -1.426 173.484 174.900 0.017 0.000 1.277 101 G CA -0.614 44.475 45.100 -0.018 0.000 0.986 101 G HN 0.578 nan 8.290 nan 0.000 0.487 102 D N 0.005 120.365 120.400 -0.065 0.000 2.349 102 D HA 0.373 5.014 4.640 0.000 0.000 0.232 102 D C 0.540 176.710 176.300 -0.216 0.000 1.071 102 D CA -0.275 53.689 54.000 -0.060 0.000 0.832 102 D CB 1.637 42.414 40.800 -0.038 0.000 1.086 102 D HN 0.144 nan 8.370 nan 0.000 0.504 103 S N 1.114 116.680 115.700 -0.223 0.000 3.121 103 S HA -0.075 4.395 4.470 0.000 0.000 0.253 103 S C 0.439 174.869 174.600 -0.284 0.000 1.025 103 S CA -0.109 57.929 58.200 -0.269 0.000 1.145 103 S CB -0.910 62.158 63.200 -0.219 0.000 0.917 103 S HN 0.382 nan 8.310 nan 0.000 0.530 104 V N 0.661 120.436 119.914 -0.233 0.000 3.155 104 V HA -0.262 3.858 4.120 0.000 0.000 0.265 104 V C 1.421 177.327 176.094 -0.314 0.000 1.657 104 V CA 0.866 63.055 62.300 -0.186 0.000 1.578 104 V CB -0.389 31.399 31.823 -0.058 0.000 0.836 104 V HN 0.701 nan 8.190 nan 0.000 0.451 105 W N 3.369 124.435 121.300 -0.390 0.000 2.380 105 W HA 0.066 4.726 4.660 0.000 0.000 0.317 105 W C 1.264 177.411 176.519 -0.619 0.000 1.196 105 W CA 0.903 57.819 57.345 -0.715 0.000 1.307 105 W CB -0.086 28.562 29.460 -1.353 0.000 1.157 105 W HN 0.589 nan 8.180 nan 0.000 0.483 106 F N 0.200 120.267 119.950 0.195 0.000 2.389 106 F HA 0.271 4.798 4.527 0.000 0.000 0.327 106 F C 1.003 176.931 175.800 0.213 0.000 1.204 106 F CA -0.566 57.464 58.000 0.050 0.000 1.209 106 F CB 0.208 39.166 39.000 -0.070 0.000 1.460 106 F HN -0.305 nan 8.300 nan 0.000 0.537 107 T N 0.310 115.010 114.554 0.243 0.000 2.777 107 T HA -0.151 4.199 4.350 0.000 0.000 0.266 107 T C -0.142 174.781 174.700 0.373 0.000 1.040 107 T CA 1.312 63.555 62.100 0.238 0.000 1.141 107 T CB -0.035 68.898 68.868 0.108 0.000 0.868 107 T HN 0.276 nan 8.240 nan 0.000 0.444 108 F N 0.715 120.762 119.950 0.161 0.000 2.539 108 F HA 0.526 5.053 4.527 0.000 0.000 0.318 108 F C -2.149 173.794 175.800 0.238 0.000 1.135 108 F CA -2.345 55.765 58.000 0.184 0.000 0.915 108 F CB 1.219 40.217 39.000 -0.004 0.000 1.176 108 F HN -0.030 nan 8.300 nan 0.000 0.440 109 W N 4.418 125.286 121.300 -0.719 0.000 2.570 109 W HA 0.707 5.367 4.660 0.000 0.000 0.337 109 W C 0.412 176.472 176.519 -0.765 0.000 1.067 109 W CA -1.035 55.962 57.345 -0.580 0.000 1.229 109 W CB 1.374 30.602 29.460 -0.386 0.000 1.355 109 W HN 0.816 nan 8.180 nan 0.000 0.555 110 G N 0.777 109.496 108.800 -0.134 0.000 2.588 110 G HA2 0.282 4.242 3.960 0.000 0.000 0.281 110 G HA3 0.282 4.242 3.960 0.000 0.000 0.281 110 G C 0.150 175.158 174.900 0.180 0.000 1.236 110 G CA -0.397 44.676 45.100 -0.045 0.000 0.969 110 G HN 0.494 nan 8.290 nan 0.000 0.504 111 Q N -0.568 119.329 119.800 0.161 0.000 2.230 111 Q HA 0.354 4.694 4.340 0.000 0.000 0.202 111 Q C 1.291 177.435 176.000 0.239 0.000 0.963 111 Q CA 0.759 56.680 55.803 0.198 0.000 0.866 111 Q CB -0.224 28.583 28.738 0.115 0.000 0.931 111 Q HN 1.331 nan 8.270 nan 0.000 0.452 112 G N -0.775 108.095 108.800 0.117 0.000 2.663 112 G HA2 -0.030 3.930 3.960 0.000 0.000 0.686 112 G HA3 -0.030 3.930 3.960 0.000 0.000 0.686 112 G C -0.856 174.022 174.900 -0.036 0.000 1.288 112 G CA -0.433 44.557 45.100 -0.184 0.000 0.836 112 G HN 0.183 nan 8.290 nan 0.000 0.584 113 T N -0.221 114.334 114.554 0.001 0.000 2.879 113 T HA 0.558 4.908 4.350 0.000 0.000 0.290 113 T C -0.359 174.380 174.700 0.065 0.000 0.993 113 T CA -0.348 61.781 62.100 0.049 0.000 0.975 113 T CB 1.148 70.064 68.868 0.079 0.000 0.981 113 T HN 1.482 nan 8.240 nan 0.000 0.439 114 L N 6.463 127.715 121.223 0.049 0.000 2.360 114 L HA 0.646 4.986 4.340 0.000 0.000 0.276 114 L C -0.822 176.090 176.870 0.069 0.000 1.121 114 L CA 0.151 55.036 54.840 0.076 0.000 0.845 114 L CB 0.772 42.859 42.059 0.047 0.000 1.143 114 L HN 0.458 nan 8.230 nan 0.000 0.452 115 V N 4.490 124.481 119.914 0.128 0.000 2.409 115 V HA 0.486 4.606 4.120 0.000 0.000 0.291 115 V C -0.131 176.030 176.094 0.113 0.000 1.020 115 V CA -0.458 61.874 62.300 0.053 0.000 0.848 115 V CB 1.745 33.516 31.823 -0.086 0.000 0.990 115 V HN 0.858 nan 8.190 nan 0.000 0.430 116 T N 4.540 119.147 114.554 0.088 0.000 2.833 116 T HA 0.459 4.809 4.350 0.000 0.000 0.297 116 T C -0.354 174.425 174.700 0.131 0.000 1.015 116 T CA -0.367 61.814 62.100 0.135 0.000 0.963 116 T CB 1.353 70.315 68.868 0.157 0.000 0.955 116 T HN 0.304 nan 8.240 nan 0.000 0.449 117 V N 3.359 123.348 119.914 0.125 0.000 2.364 117 V HA 0.768 4.888 4.120 0.000 0.000 0.272 117 V C 0.234 176.385 176.094 0.095 0.000 1.036 117 V CA -0.313 62.041 62.300 0.091 0.000 0.880 117 V CB 1.100 32.969 31.823 0.076 0.000 0.991 117 V HN 0.925 nan 8.190 nan 0.000 0.460 118 S N 3.225 118.966 115.700 0.069 0.000 2.543 118 S HA 0.656 5.126 4.470 0.000 0.000 0.274 118 S C 0.450 174.994 174.600 -0.093 0.000 1.149 118 S CA 0.254 58.451 58.200 -0.005 0.000 0.866 118 S CB 1.949 65.175 63.200 0.043 0.000 1.111 118 S HN 0.914 nan 8.310 nan 0.000 0.457 119 A N 2.406 125.132 122.820 -0.157 0.000 2.081 119 A HA 0.687 5.008 4.320 0.000 0.000 0.214 119 A C 1.263 178.686 177.584 -0.268 0.000 1.158 119 A CA 0.844 52.785 52.037 -0.160 0.000 0.724 119 A CB -0.903 18.024 19.000 -0.123 0.000 0.826 119 A HN 1.537 nan 8.150 nan 0.000 0.463 120 A N 0.084 122.610 122.820 -0.491 0.000 2.547 120 A HA 0.393 4.713 4.320 0.000 0.000 0.233 120 A C 0.251 177.444 177.584 -0.652 0.000 1.067 120 A CA 0.453 52.041 52.037 -0.748 0.000 0.763 120 A CB 0.028 18.180 19.000 -1.412 0.000 1.007 120 A HN 0.298 nan 8.150 nan 0.000 0.506 121 K N 0.013 120.210 120.400 -0.338 0.000 2.281 121 K HA 0.502 4.822 4.320 0.000 0.000 0.242 121 K C -0.255 176.454 176.600 0.181 0.000 0.971 121 K CA -0.291 55.968 56.287 -0.047 0.000 0.834 121 K CB 1.392 33.882 32.500 -0.016 0.000 1.181 121 K HN 0.610 nan 8.250 nan 0.000 0.435 122 T N 2.361 117.086 114.554 0.285 0.000 2.704 122 T HA 0.049 4.399 4.350 0.000 0.000 0.271 122 T C -0.403 174.463 174.700 0.277 0.000 1.000 122 T CA 0.576 62.884 62.100 0.347 0.000 1.216 122 T CB -0.484 68.513 68.868 0.216 0.000 0.961 122 T HN 0.399 nan 8.240 nan 0.000 0.515 123 T N 3.265 118.026 114.554 0.344 0.000 2.809 123 T HA 0.601 4.951 4.350 0.000 0.000 0.284 123 T C 0.359 175.194 174.700 0.225 0.000 0.992 123 T CA -0.738 61.499 62.100 0.230 0.000 0.957 123 T CB 1.442 70.415 68.868 0.175 0.000 0.942 123 T HN 0.713 nan 8.240 nan 0.000 0.439 124 A N 5.613 128.542 122.820 0.182 0.000 2.462 124 A HA 0.577 4.897 4.320 0.000 0.000 0.243 124 A C -1.969 175.632 177.584 0.028 0.000 1.076 124 A CA -1.123 51.003 52.037 0.148 0.000 0.773 124 A CB -0.258 18.814 19.000 0.120 0.000 1.010 124 A HN 0.546 nan 8.150 nan 0.000 0.493 125 P HA 0.199 nan 4.420 nan 0.000 0.274 125 P C -0.610 176.628 177.300 -0.102 0.000 1.246 125 P CA -0.272 62.797 63.100 -0.053 0.000 0.795 125 P CB 0.884 32.474 31.700 -0.183 0.000 1.006 126 S N 0.374 115.987 115.700 -0.144 0.000 2.420 126 S HA 0.323 4.793 4.470 0.000 0.000 0.313 126 S C -0.028 174.222 174.600 -0.583 0.000 1.079 126 S CA -0.593 57.391 58.200 -0.361 0.000 1.104 126 S CB 0.367 63.366 63.200 -0.334 0.000 0.969 126 S HN 0.174 nan 8.310 nan 0.000 0.471 127 V N 5.144 124.733 119.914 -0.542 0.000 2.370 127 V HA 0.433 4.553 4.120 0.000 0.000 0.279 127 V C -1.126 174.706 176.094 -0.438 0.000 1.029 127 V CA -0.571 61.479 62.300 -0.415 0.000 0.870 127 V CB 0.191 31.875 31.823 -0.231 0.000 0.984 127 V HN 0.735 nan 8.190 nan 0.000 0.451 128 Y N 5.965 126.271 120.300 0.009 0.000 2.429 128 Y HA 0.592 5.142 4.550 0.000 0.000 0.342 128 Y C -2.257 173.663 175.900 0.034 0.000 1.004 128 Y CA -3.237 54.878 58.100 0.025 0.000 1.075 128 Y CB 2.022 40.502 38.460 0.033 0.000 1.214 128 Y HN 0.403 nan 8.280 nan 0.000 0.455 129 P HA 0.290 nan 4.420 nan 0.000 0.292 129 P C -1.063 176.329 177.300 0.154 0.000 1.287 129 P CA -0.211 62.988 63.100 0.165 0.000 0.800 129 P CB 1.316 33.109 31.700 0.154 0.000 0.945 130 L N 3.083 124.390 121.223 0.140 0.000 2.272 130 L HA 0.534 4.874 4.340 0.000 0.000 0.284 130 L C 0.734 177.632 176.870 0.047 0.000 1.045 130 L CA -0.737 54.162 54.840 0.098 0.000 0.842 130 L CB 1.001 43.121 42.059 0.100 0.000 1.224 130 L HN 0.359 nan 8.230 nan 0.000 0.430 131 A N 5.240 128.101 122.820 0.069 0.000 2.309 131 A HA 0.756 5.076 4.320 0.000 0.000 0.298 131 A C -2.258 175.375 177.584 0.082 0.000 1.165 131 A CA -1.393 50.692 52.037 0.081 0.000 0.821 131 A CB 0.241 19.369 19.000 0.214 0.000 1.102 131 A HN 0.423 nan 8.150 nan 0.000 0.500 132 P HA 0.223 nan 4.420 nan 0.000 0.269 132 P C -0.197 177.168 177.300 0.108 0.000 1.217 132 P CA -0.163 62.986 63.100 0.082 0.000 0.783 132 P CB 0.365 32.127 31.700 0.102 0.000 0.898 133 V N 0.053 120.011 119.914 0.073 0.000 2.546 133 V HA 0.103 4.223 4.120 0.000 0.000 0.284 133 V C 1.667 177.801 176.094 0.067 0.000 1.050 133 V CA -0.503 61.835 62.300 0.063 0.000 0.981 133 V CB 0.181 32.028 31.823 0.040 0.000 0.990 133 V HN 0.970 nan 8.190 nan 0.000 0.474 134 C N 2.979 122.315 119.300 0.061 0.000 2.396 134 C HA -0.097 4.363 4.460 0.000 0.000 0.288 134 C C 2.378 177.394 174.990 0.044 0.000 1.253 134 C CA 1.376 60.426 59.018 0.053 0.000 1.834 134 C CB -1.961 25.800 27.740 0.036 0.000 2.035 134 C HN 1.196 nan 8.230 nan 0.000 0.514 135 G N -0.622 108.201 108.800 0.038 0.000 2.551 135 G HA2 0.005 3.965 3.960 0.000 0.000 0.216 135 G HA3 0.005 3.965 3.960 0.000 0.000 0.216 135 G C 1.326 176.246 174.900 0.034 0.000 1.137 135 G CA 0.854 45.972 45.100 0.031 0.000 0.798 135 G HN 0.572 nan 8.290 nan 0.000 0.536 136 D N 0.524 120.949 120.400 0.042 0.000 2.289 136 D HA -0.045 4.595 4.640 0.000 0.000 0.207 136 D C 2.599 178.931 176.300 0.053 0.000 0.966 136 D CA 1.302 55.326 54.000 0.041 0.000 0.868 136 D CB -0.045 40.778 40.800 0.038 0.000 0.943 136 D HN 0.423 nan 8.370 nan 0.000 0.514 137 T N -1.477 113.120 114.554 0.072 0.000 3.252 137 T HA -0.021 4.329 4.350 0.000 0.000 0.250 137 T C 1.372 176.109 174.700 0.062 0.000 1.123 137 T CA 0.476 62.630 62.100 0.090 0.000 1.006 137 T CB -0.496 68.447 68.868 0.126 0.000 0.992 137 T HN 0.007 nan 8.240 nan 0.000 0.547 138 T N -1.719 112.861 114.554 0.044 0.000 3.235 138 T HA 0.518 4.868 4.350 0.000 0.000 0.251 138 T C 0.943 175.660 174.700 0.027 0.000 1.060 138 T CA -0.266 61.852 62.100 0.031 0.000 0.949 138 T CB 0.096 68.978 68.868 0.024 0.000 1.020 138 T HN 0.456 nan 8.240 nan 0.000 0.564 139 G N 0.925 109.745 108.800 0.032 0.000 3.075 139 G HA2 0.471 4.431 3.960 0.000 0.000 0.253 139 G HA3 0.471 4.431 3.960 0.000 0.000 0.253 139 G C 0.877 175.793 174.900 0.028 0.000 1.353 139 G CA -0.104 45.011 45.100 0.026 0.000 1.051 139 G HN 0.228 nan 8.290 nan 0.000 0.553 140 S N -1.495 114.218 115.700 0.022 0.000 2.436 140 S HA 0.192 4.662 4.470 0.000 0.000 0.228 140 S C 1.033 175.648 174.600 0.025 0.000 1.014 140 S CA 0.817 59.030 58.200 0.021 0.000 0.950 140 S CB -0.034 63.174 63.200 0.014 0.000 0.784 140 S HN 0.363 nan 8.310 nan 0.000 0.504 141 S N -0.117 115.597 115.700 0.023 0.000 2.677 141 S HA 0.793 5.263 4.470 0.000 0.000 0.304 141 S C -1.175 173.442 174.600 0.029 0.000 1.108 141 S CA -0.587 57.624 58.200 0.019 0.000 0.944 141 S CB 2.001 65.203 63.200 0.003 0.000 1.127 141 S HN 0.365 nan 8.310 nan 0.000 0.511 142 V N 1.437 121.362 119.914 0.018 0.000 2.808 142 V HA 0.669 4.789 4.120 0.000 0.000 0.308 142 V C -1.250 174.798 176.094 -0.077 0.000 1.099 142 V CA -0.200 62.110 62.300 0.016 0.000 0.920 142 V CB 2.240 34.135 31.823 0.119 0.000 1.014 142 V HN 0.916 nan 8.190 nan 0.000 0.425 143 T N 7.779 122.278 114.554 -0.091 0.000 2.797 143 T HA 0.666 5.016 4.350 0.000 0.000 0.279 143 T C -0.450 174.119 174.700 -0.218 0.000 0.991 143 T CA -0.269 61.745 62.100 -0.143 0.000 0.979 143 T CB 1.020 69.855 68.868 -0.057 0.000 0.943 143 T HN 0.562 nan 8.240 nan 0.000 0.444 144 L N 1.670 122.693 121.223 -0.334 0.000 2.286 144 L HA 0.948 5.288 4.340 0.000 0.000 0.265 144 L C 0.667 177.444 176.870 -0.156 0.000 1.012 144 L CA -1.074 53.551 54.840 -0.358 0.000 0.818 144 L CB 1.914 43.602 42.059 -0.617 0.000 1.337 144 L HN 0.779 nan 8.230 nan 0.000 0.438 145 G N -0.937 107.885 108.800 0.036 0.000 2.766 145 G HA2 0.574 4.534 3.960 0.000 0.000 0.288 145 G HA3 0.574 4.534 3.960 0.000 0.000 0.288 145 G C -2.171 172.960 174.900 0.384 0.000 1.408 145 G CA -0.377 44.871 45.100 0.245 0.000 0.852 145 G HN 0.617 nan 8.290 nan 0.000 0.487 146 c N 0.327 119.129 118.600 0.337 0.000 2.607 146 c HA 0.622 5.192 4.570 0.000 0.000 0.350 146 c C -1.127 173.041 174.090 0.131 0.000 1.101 146 c CA -0.721 55.709 56.329 0.168 0.000 1.282 146 c CB 0.281 42.749 42.510 -0.069 0.000 1.825 146 c HN 0.815 nan 8.230 nan 0.000 0.460 147 L N 7.283 128.582 121.223 0.127 0.000 2.264 147 L HA 0.655 4.996 4.340 0.000 0.000 0.287 147 L C -0.553 176.355 176.870 0.064 0.000 1.039 147 L CA 0.165 55.089 54.840 0.139 0.000 0.829 147 L CB 1.214 43.406 42.059 0.222 0.000 1.211 147 L HN 0.509 nan 8.230 nan 0.000 0.427 148 V N 5.788 125.731 119.914 0.049 0.000 2.304 148 V HA 0.356 4.476 4.120 0.000 0.000 0.262 148 V C 0.294 176.464 176.094 0.127 0.000 1.061 148 V CA -0.563 61.737 62.300 -0.000 0.000 0.872 148 V CB 0.406 32.196 31.823 -0.056 0.000 1.077 148 V HN 0.718 nan 8.190 nan 0.000 0.480 149 K N 3.181 123.624 120.400 0.072 0.000 2.123 149 K HA 0.605 4.925 4.320 0.000 0.000 0.259 149 K C 0.912 177.591 176.600 0.131 0.000 0.960 149 K CA 0.080 56.446 56.287 0.131 0.000 0.872 149 K CB 1.470 34.062 32.500 0.154 0.000 1.079 149 K HN 0.842 nan 8.250 nan 0.000 0.440 150 G N 3.394 112.256 108.800 0.103 0.000 2.393 150 G HA2 -0.278 3.682 3.960 0.000 0.000 0.299 150 G HA3 -0.278 3.682 3.960 0.000 0.000 0.299 150 G C -0.611 174.346 174.900 0.095 0.000 0.990 150 G CA 1.165 46.299 45.100 0.057 0.000 1.118 150 G HN 0.633 nan 8.290 nan 0.000 0.513 151 Y N -1.875 118.441 120.300 0.027 0.000 2.496 151 Y HA 0.873 5.423 4.550 0.000 0.000 0.331 151 Y C -0.436 175.569 175.900 0.175 0.000 1.140 151 Y CA -3.185 54.887 58.100 -0.047 0.000 1.166 151 Y CB 1.498 39.749 38.460 -0.347 0.000 1.249 151 Y HN 0.365 nan 8.280 nan 0.000 0.479 152 F N 3.872 123.917 119.950 0.157 0.000 2.639 152 F HA 0.554 5.081 4.527 0.000 0.000 0.320 152 F C -2.912 173.119 175.800 0.385 0.000 1.128 152 F CA -2.113 56.036 58.000 0.248 0.000 1.037 152 F CB 2.177 41.257 39.000 0.133 0.000 1.288 152 F HN 0.453 nan 8.300 nan 0.000 0.463 153 P HA 0.243 nan 4.420 nan 0.000 0.338 153 P C -1.063 176.141 177.300 -0.160 0.000 1.308 153 P CA -0.116 62.387 63.100 -0.994 0.000 0.753 153 P CB 1.153 32.283 31.700 -0.950 0.000 1.579 154 E N -0.329 119.660 120.200 -0.351 0.000 2.250 154 E HA 0.419 4.769 4.350 0.000 0.000 0.269 154 E C -1.890 174.658 176.600 -0.085 0.000 1.018 154 E CA -1.871 54.426 56.400 -0.172 0.000 0.873 154 E CB 0.852 30.214 29.700 -0.562 0.000 1.134 154 E HN 0.365 nan 8.360 nan 0.000 0.403 155 P HA 0.366 nan 4.420 nan 0.000 0.319 155 P C -1.330 175.965 177.300 -0.007 0.000 1.291 155 P CA -0.559 62.541 63.100 0.000 0.000 0.817 155 P CB 1.203 32.872 31.700 -0.052 0.000 1.349 156 V N -3.889 115.926 119.914 -0.166 0.000 2.962 156 V HA 0.803 4.923 4.120 0.000 0.000 0.313 156 V C -0.418 175.568 176.094 -0.179 0.000 1.099 156 V CA -0.752 61.394 62.300 -0.255 0.000 0.971 156 V CB 1.187 32.616 31.823 -0.657 0.000 1.028 156 V HN 0.750 nan 8.190 nan 0.000 0.430 157 T N 1.877 116.340 114.554 -0.153 0.000 2.809 157 T HA 0.679 5.029 4.350 0.000 0.000 0.296 157 T C -0.708 173.897 174.700 -0.158 0.000 1.015 157 T CA -0.338 61.685 62.100 -0.128 0.000 0.954 157 T CB 1.037 69.847 68.868 -0.096 0.000 0.950 157 T HN 1.018 nan 8.240 nan 0.000 0.450 158 L N 4.498 125.617 121.223 -0.172 0.000 2.296 158 L HA 0.744 5.084 4.340 0.000 0.000 0.286 158 L C -0.007 176.711 176.870 -0.253 0.000 1.023 158 L CA -0.253 54.441 54.840 -0.244 0.000 0.812 158 L CB 1.531 43.429 42.059 -0.268 0.000 1.223 158 L HN 1.040 nan 8.230 nan 0.000 0.421 159 T N -0.436 113.935 114.554 -0.305 0.000 2.888 159 T HA 0.571 4.921 4.350 0.000 0.000 0.288 159 T C -1.267 173.204 174.700 -0.382 0.000 1.063 159 T CA -0.671 61.291 62.100 -0.230 0.000 1.010 159 T CB 1.263 70.075 68.868 -0.093 0.000 1.214 159 T HN 0.564 nan 8.240 nan 0.000 0.533 160 W N 0.907 122.185 121.300 -0.037 0.000 2.538 160 W HA 0.544 5.204 4.660 -0.000 0.000 0.322 160 W C 0.021 176.526 176.519 -0.023 0.000 1.028 160 W CA -0.449 56.876 57.345 -0.034 0.000 1.228 160 W CB 0.926 30.358 29.460 -0.046 0.000 1.356 160 W HN 0.809 nan 8.180 nan 0.000 0.452 161 N N 1.858 120.682 118.700 0.206 0.000 2.735 161 N HA -0.249 4.491 4.740 0.000 0.000 0.248 161 N C 0.296 175.850 175.510 0.074 0.000 1.083 161 N CA 1.770 54.898 53.050 0.129 0.000 0.703 161 N CB -1.579 36.990 38.487 0.136 0.000 1.005 161 N HN 0.509 nan 8.380 nan 0.000 0.550 162 S N -3.589 112.134 115.700 0.039 0.000 3.361 162 S HA -0.133 4.337 4.470 0.000 0.000 0.288 162 S C 1.246 175.857 174.600 0.018 0.000 1.269 162 S CA 1.653 59.860 58.200 0.011 0.000 0.976 162 S CB -1.513 61.694 63.200 0.012 0.000 1.162 162 S HN 1.706 nan 8.310 nan 0.000 0.643 163 G N -0.639 108.187 108.800 0.043 0.000 2.195 163 G HA2 -0.295 3.665 3.960 0.000 0.000 0.224 163 G HA3 -0.295 3.665 3.960 0.000 0.000 0.224 163 G C 0.762 175.691 174.900 0.049 0.000 0.990 163 G CA 0.650 45.775 45.100 0.043 0.000 0.639 163 G HN 0.919 nan 8.290 nan 0.000 0.514 164 S N -0.694 115.039 115.700 0.054 0.000 2.399 164 S HA 0.103 4.574 4.470 0.000 0.000 0.231 164 S C 0.898 175.525 174.600 0.046 0.000 1.022 164 S CA 1.139 59.366 58.200 0.044 0.000 0.983 164 S CB 0.090 63.319 63.200 0.047 0.000 0.803 164 S HN 0.626 nan 8.310 nan 0.000 0.480 165 L N 2.500 123.770 121.223 0.077 0.000 2.272 165 L HA 0.380 4.720 4.340 0.000 0.000 0.284 165 L C 0.760 177.665 176.870 0.058 0.000 1.045 165 L CA -0.173 54.699 54.840 0.053 0.000 0.842 165 L CB 0.469 42.571 42.059 0.071 0.000 1.224 165 L HN 0.104 nan 8.230 nan 0.000 0.430 166 S N 0.575 116.281 115.700 0.009 0.000 2.591 166 S HA 0.169 4.639 4.470 0.000 0.000 0.235 166 S C 0.764 175.335 174.600 -0.048 0.000 1.074 166 S CA 0.308 58.509 58.200 0.001 0.000 0.925 166 S CB -0.300 62.900 63.200 -0.000 0.000 0.818 166 S HN 0.620 nan 8.310 nan 0.000 0.535 167 S N 0.976 116.635 115.700 -0.068 0.000 2.603 167 S HA 0.562 5.032 4.470 0.000 0.000 0.268 167 S C 1.154 175.659 174.600 -0.158 0.000 1.317 167 S CA -0.008 58.132 58.200 -0.099 0.000 1.012 167 S CB 0.261 63.418 63.200 -0.072 0.000 0.926 167 S HN 1.622 nan 8.310 nan 0.000 0.539 168 G N -0.261 108.421 108.800 -0.196 0.000 2.221 168 G HA2 -0.168 3.792 3.960 0.000 0.000 0.265 168 G HA3 -0.168 3.792 3.960 0.000 0.000 0.265 168 G C -0.168 174.501 174.900 -0.384 0.000 1.041 168 G CA 0.169 45.114 45.100 -0.258 0.000 0.807 168 G HN 1.052 nan 8.290 nan 0.000 0.502 169 V N -0.325 119.330 119.914 -0.432 0.000 2.628 169 V HA 0.714 4.834 4.120 0.000 0.000 0.306 169 V C -0.142 175.623 176.094 -0.548 0.000 1.045 169 V CA -0.905 61.165 62.300 -0.384 0.000 0.905 169 V CB 2.051 33.794 31.823 -0.133 0.000 0.997 169 V HN 0.435 nan 8.190 nan 0.000 0.436 170 H N 0.867 119.873 119.070 -0.107 0.000 3.078 170 H HA 0.461 5.017 4.556 0.000 0.000 0.319 170 H C -0.635 174.455 175.328 -0.396 0.000 0.995 170 H CA -0.370 55.476 56.048 -0.337 0.000 1.417 170 H CB 1.542 31.028 29.762 -0.459 0.000 1.598 170 H HN 0.578 nan 8.280 nan 0.000 0.515 171 T N 4.507 118.925 114.554 -0.226 0.000 2.770 171 T HA 0.252 4.602 4.350 0.000 0.000 0.297 171 T C -0.216 174.359 174.700 -0.208 0.000 0.997 171 T CA -0.602 61.442 62.100 -0.094 0.000 0.949 171 T CB -0.068 68.801 68.868 0.003 0.000 0.941 171 T HN 0.224 nan 8.240 nan 0.000 0.457 172 F N 3.724 123.741 119.950 0.111 0.000 2.389 172 F HA 0.374 4.901 4.527 0.000 0.000 0.337 172 F C -1.664 174.183 175.800 0.079 0.000 1.112 172 F CA -2.559 55.493 58.000 0.087 0.000 1.192 172 F CB -0.185 38.862 39.000 0.078 0.000 1.185 172 F HN 0.325 nan 8.300 nan 0.000 0.552 173 P HA 0.047 nan 4.420 nan 0.000 0.264 173 P C -0.792 176.617 177.300 0.182 0.000 1.179 173 P CA -0.027 63.170 63.100 0.160 0.000 0.763 173 P CB 0.392 32.173 31.700 0.135 0.000 0.806 174 A N 2.747 125.664 122.820 0.162 0.000 2.407 174 A HA 0.505 4.826 4.320 0.000 0.000 0.248 174 A C 0.148 177.865 177.584 0.221 0.000 1.082 174 A CA -0.107 52.053 52.037 0.206 0.000 0.785 174 A CB -0.001 19.113 19.000 0.190 0.000 1.020 174 A HN 0.470 nan 8.150 nan 0.000 0.489 175 V N 0.178 120.224 119.914 0.221 0.000 3.040 175 V HA 0.636 4.756 4.120 0.000 0.000 0.312 175 V C -0.620 175.514 176.094 0.068 0.000 1.115 175 V CA -1.268 61.125 62.300 0.155 0.000 0.998 175 V CB 1.730 33.603 31.823 0.084 0.000 1.042 175 V HN 0.654 nan 8.190 nan 0.000 0.433 176 L N 3.367 124.552 121.223 -0.064 0.000 2.325 176 L HA 0.332 4.672 4.340 0.000 0.000 0.284 176 L C 1.529 178.315 176.870 -0.139 0.000 1.089 176 L CA 0.544 55.231 54.840 -0.254 0.000 0.836 176 L CB 0.804 42.706 42.059 -0.261 0.000 1.184 176 L HN 1.128 nan 8.230 nan 0.000 0.444 177 Q N 2.311 122.029 119.800 -0.137 0.000 2.269 177 Q HA 0.003 4.343 4.340 0.000 0.000 0.201 177 Q C 0.132 176.084 176.000 -0.080 0.000 0.946 177 Q CA 0.797 56.555 55.803 -0.074 0.000 0.877 177 Q CB 0.389 29.101 28.738 -0.044 0.000 0.963 177 Q HN 0.645 nan 8.270 nan 0.000 0.472 178 S N -0.727 114.901 115.700 -0.120 0.000 3.225 178 S HA 0.172 4.642 4.470 0.000 0.000 0.128 178 S C -0.944 173.571 174.600 -0.143 0.000 0.806 178 S CA -0.148 57.988 58.200 -0.107 0.000 0.814 178 S CB -0.421 62.736 63.200 -0.072 0.000 1.476 178 S HN 0.272 nan 8.310 nan 0.000 0.608 179 D N 0.004 120.291 120.400 -0.188 0.000 2.978 179 D HA -0.146 4.494 4.640 0.000 0.000 0.205 179 D C -0.062 176.083 176.300 -0.258 0.000 1.093 179 D CA 1.862 55.727 54.000 -0.225 0.000 1.006 179 D CB -1.098 39.581 40.800 -0.202 0.000 1.116 179 D HN 0.748 nan 8.370 nan 0.000 0.419 180 L N -0.504 120.567 121.223 -0.253 0.000 2.341 180 L HA 0.509 4.849 4.340 0.000 0.000 0.267 180 L C -0.168 176.461 176.870 -0.402 0.000 1.009 180 L CA -1.069 53.651 54.840 -0.200 0.000 0.819 180 L CB 1.410 43.418 42.059 -0.085 0.000 1.323 180 L HN -0.210 nan 8.230 nan 0.000 0.425 181 Y N -0.048 120.046 120.300 -0.342 0.000 2.352 181 Y HA 0.506 5.056 4.550 0.000 0.000 0.326 181 Y C 0.474 176.098 175.900 -0.460 0.000 1.166 181 Y CA -0.256 57.508 58.100 -0.561 0.000 1.182 181 Y CB 1.988 39.783 38.460 -1.108 0.000 1.216 181 Y HN 0.359 nan 8.280 nan 0.000 0.474 182 T N 4.368 118.931 114.554 0.015 0.000 2.912 182 T HA 0.696 5.046 4.350 0.000 0.000 0.299 182 T C -1.782 173.057 174.700 0.233 0.000 1.052 182 T CA -0.640 61.553 62.100 0.154 0.000 0.996 182 T CB 0.697 69.620 68.868 0.092 0.000 1.070 182 T HN 0.677 nan 8.240 nan 0.000 0.465 183 L N 3.218 124.606 121.223 0.274 0.000 2.469 183 L HA 0.915 5.255 4.340 0.000 0.000 0.256 183 L C -1.248 175.738 176.870 0.194 0.000 1.006 183 L CA -0.501 54.483 54.840 0.240 0.000 0.832 183 L CB 2.177 44.396 42.059 0.267 0.000 1.421 183 L HN 0.821 nan 8.230 nan 0.000 0.410 184 S N 1.139 116.980 115.700 0.235 0.000 2.564 184 S HA 0.795 5.265 4.470 0.000 0.000 0.274 184 S C -1.099 173.738 174.600 0.395 0.000 1.124 184 S CA -0.532 57.817 58.200 0.249 0.000 0.869 184 S CB 1.821 65.136 63.200 0.193 0.000 1.105 184 S HN 0.819 nan 8.310 nan 0.000 0.472 185 S N 0.827 116.745 115.700 0.362 0.000 2.548 185 S HA 0.830 5.300 4.470 0.000 0.000 0.286 185 S C -0.801 174.129 174.600 0.550 0.000 1.098 185 S CA -0.254 58.209 58.200 0.439 0.000 0.930 185 S CB 1.388 64.796 63.200 0.347 0.000 1.070 185 S HN 1.639 nan 8.310 nan 0.000 0.480 186 S N 2.185 118.150 115.700 0.442 0.000 2.568 186 S HA 0.844 5.314 4.470 0.000 0.000 0.293 186 S C -1.146 173.386 174.600 -0.114 0.000 1.089 186 S CA -0.735 57.596 58.200 0.218 0.000 0.945 186 S CB 1.537 64.899 63.200 0.270 0.000 1.077 186 S HN 1.123 nan 8.310 nan 0.000 0.485 187 V N 1.909 121.535 119.914 -0.480 0.000 2.686 187 V HA 0.693 4.813 4.120 0.000 0.000 0.306 187 V C -1.062 174.762 176.094 -0.450 0.000 1.065 187 V CA -0.103 61.788 62.300 -0.682 0.000 0.894 187 V CB 2.125 33.104 31.823 -1.406 0.000 1.004 187 V HN 1.146 nan 8.190 nan 0.000 0.424 188 T N 6.441 120.815 114.554 -0.300 0.000 2.779 188 T HA 0.713 5.063 4.350 0.000 0.000 0.280 188 T C -0.464 174.132 174.700 -0.173 0.000 0.987 188 T CA -0.303 61.682 62.100 -0.192 0.000 0.966 188 T CB 1.321 70.133 68.868 -0.094 0.000 0.933 188 T HN 1.132 nan 8.240 nan 0.000 0.442 189 V N 0.448 120.279 119.914 -0.137 0.000 3.130 189 V HA 0.734 4.854 4.120 0.000 0.000 0.310 189 V C 0.063 176.144 176.094 -0.023 0.000 1.158 189 V CA -1.119 61.131 62.300 -0.083 0.000 1.029 189 V CB 1.517 33.288 31.823 -0.087 0.000 1.057 189 V HN 0.755 nan 8.190 nan 0.000 0.436 190 T N 1.861 116.414 114.554 -0.002 0.000 2.937 190 T HA 0.103 4.453 4.350 0.000 0.000 0.316 190 T C 1.426 176.159 174.700 0.054 0.000 1.079 190 T CA 0.686 62.798 62.100 0.020 0.000 1.131 190 T CB 0.944 69.822 68.868 0.017 0.000 1.000 190 T HN 0.926 nan 8.240 nan 0.000 0.549 191 S N 1.679 117.413 115.700 0.057 0.000 2.440 191 S HA -0.125 4.345 4.470 0.000 0.000 0.238 191 S C 2.283 176.927 174.600 0.073 0.000 1.010 191 S CA 1.202 59.452 58.200 0.082 0.000 0.972 191 S CB -0.312 62.923 63.200 0.058 0.000 0.774 191 S HN 0.908 nan 8.310 nan 0.000 0.501 192 S N 0.559 116.289 115.700 0.049 0.000 2.561 192 S HA 0.007 4.477 4.470 0.000 0.000 0.225 192 S C 1.292 175.921 174.600 0.048 0.000 0.977 192 S CA 0.663 58.883 58.200 0.034 0.000 0.926 192 S CB -0.426 62.787 63.200 0.021 0.000 0.769 192 S HN 0.447 nan 8.310 nan 0.000 0.533 193 T N -0.377 114.227 114.554 0.084 0.000 3.044 193 T HA 0.255 4.605 4.350 0.000 0.000 0.250 193 T C -0.430 174.404 174.700 0.223 0.000 1.081 193 T CA -0.106 62.062 62.100 0.112 0.000 1.040 193 T CB -0.183 68.737 68.868 0.088 0.000 0.962 193 T HN 0.668 nan 8.240 nan 0.000 0.506 194 W N 1.696 122.989 121.300 -0.013 0.000 3.645 194 W HA 0.356 5.016 4.660 0.000 0.000 0.285 194 W C -2.655 173.862 176.519 -0.004 0.000 1.266 194 W CA -1.470 55.870 57.345 -0.007 0.000 1.212 194 W CB 1.251 30.701 29.460 -0.016 0.000 1.306 194 W HN -0.310 nan 8.180 nan 0.000 0.552 195 P HA -0.005 nan 4.420 nan 0.000 0.255 195 P C 0.991 177.961 177.300 -0.550 0.000 1.357 195 P CA 0.971 63.200 63.100 -1.453 0.000 0.839 195 P CB 0.083 30.784 31.700 -1.665 0.000 1.356 196 S N -1.973 113.565 115.700 -0.271 0.000 2.447 196 S HA -0.065 4.405 4.470 0.000 0.000 0.233 196 S C 1.015 175.575 174.600 -0.066 0.000 1.006 196 S CA 0.465 58.584 58.200 -0.134 0.000 0.957 196 S CB -0.424 62.733 63.200 -0.072 0.000 0.773 196 S HN 0.128 nan 8.310 nan 0.000 0.507 197 Q N 0.941 120.731 119.800 -0.016 0.000 2.351 197 Q HA 0.633 4.973 4.340 0.000 0.000 0.273 197 Q C -0.854 175.234 176.000 0.146 0.000 1.077 197 Q CA -0.421 55.421 55.803 0.065 0.000 0.843 197 Q CB 2.122 30.919 28.738 0.098 0.000 1.367 197 Q HN 0.240 nan 8.270 nan 0.000 0.449 198 S N 1.645 117.430 115.700 0.142 0.000 2.513 198 S HA 0.628 5.098 4.470 0.000 0.000 0.276 198 S C -0.699 174.037 174.600 0.228 0.000 1.254 198 S CA -0.370 57.944 58.200 0.189 0.000 1.053 198 S CB 0.031 63.304 63.200 0.121 0.000 0.958 198 S HN 0.491 nan 8.310 nan 0.000 0.491 199 I N 4.044 124.787 120.570 0.289 0.000 2.512 199 I HA 0.307 4.477 4.170 0.000 0.000 0.287 199 I C -0.495 175.776 176.117 0.257 0.000 1.069 199 I CA -0.402 61.034 61.300 0.228 0.000 1.056 199 I CB 2.474 40.532 38.000 0.096 0.000 1.229 199 I HN 0.518 nan 8.210 nan 0.000 0.429 200 T N 4.055 118.766 114.554 0.263 0.000 2.893 200 T HA 0.266 4.616 4.350 0.000 0.000 0.291 200 T C -0.949 173.846 174.700 0.159 0.000 1.028 200 T CA -0.420 61.798 62.100 0.198 0.000 0.995 200 T CB 2.011 70.941 68.868 0.103 0.000 1.051 200 T HN 0.638 nan 8.240 nan 0.000 0.470 201 c N 4.428 122.974 118.600 -0.091 0.000 2.273 201 c HA 0.541 5.112 4.570 0.000 0.000 0.328 201 c C -0.458 173.418 174.090 -0.358 0.000 1.275 201 c CA -0.873 55.106 56.329 -0.585 0.000 1.704 201 c CB -1.124 40.955 42.510 -0.718 0.000 2.326 201 c HN 0.776 nan 8.230 nan 0.000 0.517 202 N N 5.454 123.931 118.700 -0.371 0.000 2.469 202 N HA 0.396 5.136 4.740 0.000 0.000 0.253 202 N C -1.074 174.287 175.510 -0.248 0.000 0.970 202 N CA -0.210 52.703 53.050 -0.229 0.000 0.940 202 N CB 1.860 40.257 38.487 -0.150 0.000 1.128 202 N HN 0.518 nan 8.380 nan 0.000 0.503 203 V N 1.129 120.917 119.914 -0.210 0.000 2.448 203 V HA 0.699 4.819 4.120 0.000 0.000 0.295 203 V C 0.057 176.061 176.094 -0.149 0.000 1.025 203 V CA -0.837 61.340 62.300 -0.205 0.000 0.859 203 V CB 1.349 33.034 31.823 -0.229 0.000 0.988 203 V HN 0.729 nan 8.190 nan 0.000 0.431 204 A N 3.020 125.758 122.820 -0.136 0.000 2.337 204 A HA 0.840 5.160 4.320 0.000 0.000 0.331 204 A C -0.902 176.647 177.584 -0.057 0.000 1.137 204 A CA -0.481 51.504 52.037 -0.088 0.000 0.807 204 A CB 1.177 20.128 19.000 -0.082 0.000 1.250 204 A HN 1.020 nan 8.150 nan 0.000 0.468 205 H N 2.638 121.620 119.070 -0.147 0.000 2.651 205 H HA 0.352 4.908 4.556 0.000 0.000 0.252 205 H C -2.241 173.035 175.328 -0.087 0.000 1.365 205 H CA -1.753 54.206 56.048 -0.148 0.000 1.539 205 H CB 1.258 30.934 29.762 -0.144 0.000 1.621 205 H HN 0.328 nan 8.280 nan 0.000 0.526 206 P HA -0.272 nan 4.420 nan 0.000 0.216 206 P C 1.351 178.462 177.300 -0.315 0.000 1.154 206 P CA 2.068 65.036 63.100 -0.219 0.000 0.865 206 P CB 0.181 31.791 31.700 -0.150 0.000 0.789 207 A N 0.665 123.162 122.820 -0.537 0.000 1.948 207 A HA -0.174 4.146 4.320 0.000 0.000 0.220 207 A C 2.221 179.612 177.584 -0.323 0.000 1.177 207 A CA 2.603 54.379 52.037 -0.434 0.000 0.636 207 A CB -1.368 17.358 19.000 -0.456 0.000 0.815 207 A HN 0.458 nan 8.150 nan 0.000 0.449 208 S N -2.240 113.206 115.700 -0.422 0.000 2.568 208 S HA 0.328 4.798 4.470 0.000 0.000 0.232 208 S C 0.456 175.027 174.600 -0.048 0.000 0.975 208 S CA 0.687 58.840 58.200 -0.078 0.000 0.949 208 S CB -0.280 63.028 63.200 0.179 0.000 0.829 208 S HN 0.821 nan 8.310 nan 0.000 0.479 209 S N 0.706 116.345 115.700 -0.101 0.000 3.682 209 S HA -0.136 4.335 4.470 0.000 0.000 0.354 209 S C 0.092 174.675 174.600 -0.028 0.000 1.034 209 S CA 0.916 59.081 58.200 -0.059 0.000 1.084 209 S CB -2.331 60.848 63.200 -0.036 0.000 0.903 209 S HN 0.740 nan 8.310 nan 0.000 0.470 210 T N 1.796 116.340 114.554 -0.016 0.000 2.795 210 T HA 0.568 4.918 4.350 0.000 0.000 0.282 210 T C -0.028 174.662 174.700 -0.017 0.000 0.980 210 T CA -0.310 61.797 62.100 0.012 0.000 1.012 210 T CB 1.408 70.325 68.868 0.081 0.000 0.936 210 T HN 0.307 nan 8.240 nan 0.000 0.457 211 Q N 3.442 123.224 119.800 -0.029 0.000 3.147 211 Q HA 0.445 4.785 4.340 0.000 0.000 0.224 211 Q C -1.052 174.919 176.000 -0.049 0.000 0.901 211 Q CA -0.624 55.152 55.803 -0.046 0.000 0.729 211 Q CB 0.438 29.151 28.738 -0.041 0.000 1.363 211 Q HN 0.581 nan 8.270 nan 0.000 0.467 212 V N -0.416 119.458 119.914 -0.066 0.000 2.850 212 V HA 0.895 5.015 4.120 0.000 0.000 0.315 212 V C -0.820 175.226 176.094 -0.081 0.000 1.064 212 V CA -0.451 61.809 62.300 -0.067 0.000 0.979 212 V CB 2.220 33.997 31.823 -0.076 0.000 1.039 212 V HN 0.521 nan 8.190 nan 0.000 0.452 213 D N 1.856 122.219 120.400 -0.062 0.000 2.787 213 D HA 0.561 5.201 4.640 0.000 0.000 0.246 213 D C -0.935 175.342 176.300 -0.037 0.000 1.150 213 D CA -0.373 53.591 54.000 -0.060 0.000 0.864 213 D CB 1.986 42.767 40.800 -0.033 0.000 1.481 213 D HN 0.535 nan 8.370 nan 0.000 0.509 214 K N 1.624 121.998 120.400 -0.044 0.000 2.535 214 K HA 0.285 4.605 4.320 0.000 0.000 0.253 214 K C -0.460 176.172 176.600 0.054 0.000 0.953 214 K CA -0.625 55.664 56.287 0.004 0.000 0.863 214 K CB 2.553 35.047 32.500 -0.011 0.000 1.111 214 K HN 0.278 nan 8.250 nan 0.000 0.431 215 K N 3.276 123.731 120.400 0.093 0.000 2.258 215 K HA 0.272 4.592 4.320 0.000 0.000 0.284 215 K C -0.301 176.416 176.600 0.194 0.000 1.051 215 K CA -0.638 55.738 56.287 0.149 0.000 0.923 215 K CB 0.495 33.080 32.500 0.141 0.000 1.046 215 K HN 0.315 nan 8.250 nan 0.000 0.474 216 I N 5.095 125.812 120.570 0.245 0.000 2.363 216 I HA 0.064 4.234 4.170 0.000 0.000 0.292 216 I C 0.156 176.583 176.117 0.518 0.000 1.075 216 I CA 0.338 61.798 61.300 0.266 0.000 1.333 216 I CB 0.678 38.716 38.000 0.064 0.000 1.415 216 I HN 0.514 nan 8.210 nan 0.000 0.502 217 E N 7.362 127.815 120.200 0.421 0.000 2.235 217 E HA 0.512 4.862 4.350 0.000 0.000 0.265 217 E C -2.307 174.523 176.600 0.383 0.000 0.940 217 E CA -2.272 54.353 56.400 0.375 0.000 0.819 217 E CB 0.614 30.423 29.700 0.182 0.000 1.206 217 E HN 0.190 nan 8.360 nan 0.000 0.409 218 P HA 0.017 nan 4.420 nan 0.000 0.265 218 P C -0.076 177.300 177.300 0.126 0.000 1.193 218 P CA 0.160 63.335 63.100 0.126 0.000 0.765 218 P CB 0.514 32.161 31.700 -0.088 0.000 0.823 219 R N 2.171 122.755 120.500 0.141 0.000 2.643 219 R HA 0.494 4.834 4.340 0.000 0.000 0.270 219 R C 0.951 177.284 176.300 0.056 0.000 1.061 219 R CA 0.896 57.053 56.100 0.095 0.000 1.107 219 R CB -0.061 30.294 30.300 0.091 0.000 0.999 219 R HN 0.876 nan 8.270 nan 0.000 0.460 220 G N 2.441 111.266 108.800 0.042 0.000 2.466 220 G HA2 -0.128 3.832 3.960 0.000 0.000 0.316 220 G HA3 -0.128 3.832 3.960 0.000 0.000 0.316 220 G C -2.354 172.557 174.900 0.020 0.000 1.270 220 G CA -0.607 44.509 45.100 0.026 0.000 0.982 220 G HN 0.588 nan 8.290 nan 0.000 0.506 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.105 63.100 0.008 0.000 0.800 221 P CB 0.000 31.704 31.700 0.007 0.000 0.726