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 1urp_1_C DATA FIRST_RESID 1 DATA SEQUENCE KDTIALVVST LNNPFFVSLK DGAQKEADKL GYNLVVLDSQ NNPAKELANV DATA SEQUENCE QDLTVRGTKI LLINPTDSDA VGNAVKMANQ ANIPVITLDR QATKGEVVSH DATA SEQUENCE IASDNVLGGK IAGDYIAKKA GEGAKVIELQ GIAGTSAARE RGEGFQQAVA DATA SEQUENCE AHKFNVLASQ PADFDRIKGL NVMQNLLTAH PDVQAVFAQN DEMALGALRA DATA SEQUENCE LQTAGKSDVM VVGFDGTPDG EKAVNDGKLA ATIAQLPDQI GAKGVETADK DATA SEQUENCE VLKGEKVQAK YPVDLKLVVK Q 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.561 176.600 -0.066 0.000 0.988 1 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 1 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 2 D N -0.927 119.486 120.400 0.022 0.000 10.716 2 D HA -0.004 4.673 4.640 0.062 0.000 0.306 2 D C -1.654 174.775 176.300 0.215 0.000 3.160 2 D CA 0.688 54.760 54.000 0.120 0.000 2.863 2 D CB -0.204 40.705 40.800 0.182 0.000 1.227 2 D HN 0.257 nan 8.370 nan 0.000 0.954 3 T N 2.149 116.802 114.554 0.165 0.000 2.807 3 T HA 0.740 5.128 4.350 0.062 0.000 0.279 3 T C 0.270 175.007 174.700 0.062 0.000 0.993 3 T CA -0.481 61.691 62.100 0.121 0.000 0.970 3 T CB 0.850 69.756 68.868 0.064 0.000 0.950 3 T HN 0.237 nan 8.240 nan 0.000 0.441 4 I N 2.474 123.048 120.570 0.006 0.000 2.412 4 I HA 0.654 4.862 4.170 0.062 0.000 0.296 4 I C 0.190 176.283 176.117 -0.041 0.000 0.987 4 I CA -0.935 60.311 61.300 -0.091 0.000 1.180 4 I CB 1.559 39.415 38.000 -0.240 0.000 1.340 4 I HN 0.656 nan 8.210 nan 0.000 0.455 5 A N 6.507 129.305 122.820 -0.036 0.000 2.337 5 A HA 0.802 5.160 4.320 0.062 0.000 0.329 5 A C -1.204 176.369 177.584 -0.018 0.000 1.146 5 A CA -0.475 51.552 52.037 -0.017 0.000 0.800 5 A CB 1.406 20.402 19.000 -0.007 0.000 1.220 5 A HN 0.592 nan 8.150 nan 0.000 0.472 6 L N 3.075 124.293 121.223 -0.008 0.000 2.372 6 L HA 0.610 4.987 4.340 0.062 0.000 0.274 6 L C -1.195 175.678 176.870 0.004 0.000 0.988 6 L CA -0.244 54.596 54.840 -0.001 0.000 0.833 6 L CB 1.749 43.809 42.059 0.003 0.000 1.236 6 L HN 0.358 nan 8.230 nan 0.000 0.410 7 V N 6.163 126.080 119.914 0.005 0.000 2.348 7 V HA 0.390 4.547 4.120 0.062 0.000 0.270 7 V C 0.031 176.125 176.094 -0.001 0.000 1.037 7 V CA -0.480 61.819 62.300 -0.001 0.000 0.872 7 V CB 1.295 33.115 31.823 -0.004 0.000 1.002 7 V HN 0.597 nan 8.190 nan 0.000 0.464 8 V N 5.502 125.411 119.914 -0.008 0.000 2.472 8 V HA 0.308 4.465 4.120 0.062 0.000 0.290 8 V C 1.519 177.550 176.094 -0.104 0.000 1.037 8 V CA 0.691 62.979 62.300 -0.021 0.000 0.908 8 V CB 2.287 34.127 31.823 0.029 0.000 0.985 8 V HN 1.041 nan 8.190 nan 0.000 0.454 9 S N 4.423 119.986 115.700 -0.229 0.000 2.365 9 S HA -0.099 4.408 4.470 0.062 0.000 0.225 9 S C 0.883 175.308 174.600 -0.292 0.000 1.039 9 S CA 1.601 59.608 58.200 -0.322 0.000 1.033 9 S CB -0.249 62.623 63.200 -0.546 0.000 0.887 9 S HN 1.141 nan 8.310 nan 0.000 0.447 10 T N -1.339 113.016 114.554 -0.333 0.000 2.802 10 T HA 0.558 4.945 4.350 0.062 0.000 0.311 10 T C -1.065 173.630 174.700 -0.009 0.000 1.405 10 T CA -0.775 61.237 62.100 -0.147 0.000 1.016 10 T CB 1.192 69.981 68.868 -0.133 0.000 1.352 10 T HN 0.185 nan 8.240 nan 0.000 0.498 11 L N 2.943 124.188 121.223 0.036 0.000 3.168 11 L HA 0.445 4.822 4.340 0.062 0.000 0.277 11 L C 1.243 178.163 176.870 0.085 0.000 1.245 11 L CA 0.013 54.903 54.840 0.084 0.000 1.035 11 L CB 0.036 42.127 42.059 0.053 0.000 1.399 11 L HN 0.591 nan 8.230 nan 0.000 0.580 12 N N 0.060 118.811 118.700 0.086 0.000 2.280 12 N HA 0.015 4.793 4.740 0.062 0.000 0.192 12 N C 0.165 175.740 175.510 0.108 0.000 1.109 12 N CA -0.073 53.022 53.050 0.076 0.000 0.855 12 N CB 0.481 38.998 38.487 0.050 0.000 0.974 12 N HN 0.152 nan 8.380 nan 0.000 0.482 13 N N -0.222 118.586 118.700 0.180 0.000 2.258 13 N HA 0.288 5.065 4.740 0.062 0.000 0.299 13 N C -2.328 173.300 175.510 0.197 0.000 1.047 13 N CA -2.189 50.986 53.050 0.209 0.000 0.814 13 N CB 1.957 40.644 38.487 0.335 0.000 1.413 13 N HN -0.250 nan 8.380 nan 0.000 0.478 14 P HA -0.042 nan 4.420 nan 0.000 0.218 14 P C 1.235 178.568 177.300 0.056 0.000 1.148 14 P CA 0.825 63.971 63.100 0.077 0.000 0.822 14 P CB 0.002 31.731 31.700 0.048 0.000 0.784 15 F N -0.221 119.652 119.950 -0.128 0.000 2.095 15 F HA -0.199 4.311 4.527 -0.028 0.000 0.298 15 F C 1.797 177.383 175.800 -0.357 0.000 1.104 15 F CA 1.664 59.477 58.000 -0.311 0.000 1.232 15 F CB -0.768 37.914 39.000 -0.530 0.000 0.987 15 F HN -0.227 nan 8.300 nan 0.000 0.475 16 F N -0.816 119.293 119.950 0.265 0.000 2.456 16 F HA -0.028 4.531 4.527 0.052 0.000 0.298 16 F C 2.195 178.014 175.800 0.031 0.000 1.104 16 F CA 0.672 58.761 58.000 0.149 0.000 1.435 16 F CB -1.049 38.057 39.000 0.177 0.000 1.078 16 F HN -0.206 nan 8.300 nan 0.000 0.546 17 V N -1.054 118.949 119.914 0.150 0.000 2.379 17 V HA -0.230 3.927 4.120 0.062 0.000 0.245 17 V C 2.278 178.370 176.094 -0.004 0.000 1.044 17 V CA 2.063 64.404 62.300 0.069 0.000 1.036 17 V CB -0.754 31.102 31.823 0.055 0.000 0.664 17 V HN 0.269 nan 8.190 nan 0.000 0.453 18 S N -0.010 115.645 115.700 -0.074 0.000 2.368 18 S HA -0.172 4.335 4.470 0.062 0.000 0.225 18 S C 1.912 176.419 174.600 -0.155 0.000 1.030 18 S CA 1.675 59.793 58.200 -0.136 0.000 0.999 18 S CB -0.410 62.659 63.200 -0.219 0.000 0.844 18 S HN 0.512 nan 8.310 nan 0.000 0.459 19 L N 1.837 122.942 121.223 -0.196 0.000 2.012 19 L HA -0.200 4.177 4.340 0.062 0.000 0.210 19 L C 2.448 179.297 176.870 -0.034 0.000 1.073 19 L CA 1.828 56.588 54.840 -0.133 0.000 0.748 19 L CB -0.332 41.695 42.059 -0.053 0.000 0.891 19 L HN 0.248 nan 8.230 nan 0.000 0.431 20 K N -0.505 119.904 120.400 0.014 0.000 2.032 20 K HA -0.236 4.121 4.320 0.062 0.000 0.209 20 K C 1.694 178.290 176.600 -0.007 0.000 1.048 20 K CA 2.056 58.354 56.287 0.018 0.000 0.927 20 K CB -0.215 32.308 32.500 0.038 0.000 0.712 20 K HN 0.361 nan 8.250 nan 0.000 0.441 21 D N 0.024 120.413 120.400 -0.019 0.000 2.104 21 D HA -0.126 4.551 4.640 0.062 0.000 0.194 21 D C 1.904 178.185 176.300 -0.033 0.000 0.994 21 D CA 1.539 55.525 54.000 -0.024 0.000 0.830 21 D CB -0.632 40.151 40.800 -0.030 0.000 0.959 21 D HN 0.518 nan 8.370 nan 0.000 0.452 22 G N 0.711 109.480 108.800 -0.052 0.000 2.418 22 G HA2 -0.188 3.809 3.960 0.062 0.000 0.217 22 G HA3 -0.188 3.809 3.960 0.062 0.000 0.217 22 G C 1.712 176.588 174.900 -0.041 0.000 1.158 22 G CA 1.282 46.349 45.100 -0.055 0.000 0.771 22 G HN 0.409 nan 8.290 nan 0.000 0.545 23 A N 0.137 122.936 122.820 -0.035 0.000 1.898 23 A HA -0.051 4.306 4.320 0.062 0.000 0.216 23 A C 2.301 179.877 177.584 -0.014 0.000 1.181 23 A CA 2.202 54.223 52.037 -0.027 0.000 0.620 23 A CB -0.429 18.559 19.000 -0.020 0.000 0.819 23 A HN 0.417 nan 8.150 nan 0.000 0.442 24 Q N 0.197 119.992 119.800 -0.008 0.000 2.050 24 Q HA -0.137 4.241 4.340 0.062 0.000 0.202 24 Q C 2.014 178.017 176.000 0.006 0.000 0.980 24 Q CA 2.132 57.937 55.803 0.003 0.000 0.840 24 Q CB -0.238 28.502 28.738 0.003 0.000 0.898 24 Q HN 0.617 nan 8.270 nan 0.000 0.424 25 K N -0.084 120.313 120.400 -0.004 0.000 2.032 25 K HA -0.224 4.133 4.320 0.062 0.000 0.209 25 K C 2.127 178.729 176.600 0.003 0.000 1.048 25 K CA 1.613 57.898 56.287 -0.004 0.000 0.927 25 K CB -0.149 32.342 32.500 -0.014 0.000 0.712 25 K HN 0.227 nan 8.250 nan 0.000 0.441 26 E N 0.822 121.020 120.200 -0.002 0.000 2.110 26 E HA -0.135 4.252 4.350 0.062 0.000 0.193 26 E C 1.714 178.338 176.600 0.040 0.000 0.988 26 E CA 1.351 57.755 56.400 0.005 0.000 0.804 26 E CB -0.101 29.590 29.700 -0.016 0.000 0.745 26 E HN 0.293 nan 8.360 nan 0.000 0.458 27 A N 0.837 123.684 122.820 0.046 0.000 1.902 27 A HA -0.207 4.150 4.320 0.062 0.000 0.217 27 A C 1.898 179.555 177.584 0.123 0.000 1.181 27 A CA 1.877 53.980 52.037 0.110 0.000 0.623 27 A CB -0.735 18.308 19.000 0.072 0.000 0.818 27 A HN 0.282 nan 8.150 nan 0.000 0.443 28 D N -0.435 120.003 120.400 0.063 0.000 2.104 28 D HA -0.170 4.507 4.640 0.062 0.000 0.194 28 D C 1.888 178.205 176.300 0.029 0.000 0.994 28 D CA 1.755 55.779 54.000 0.039 0.000 0.830 28 D CB -0.293 40.519 40.800 0.020 0.000 0.959 28 D HN 0.560 nan 8.370 nan 0.000 0.452 29 K N 0.409 120.826 120.400 0.028 0.000 2.063 29 K HA -0.062 4.295 4.320 0.062 0.000 0.208 29 K C 1.915 178.528 176.600 0.022 0.000 1.048 29 K CA 0.867 57.165 56.287 0.017 0.000 0.928 29 K CB -0.117 32.391 32.500 0.014 0.000 0.713 29 K HN 0.107 nan 8.250 nan 0.000 0.442 30 L N -0.679 120.582 121.223 0.063 0.000 2.591 30 L HA 0.186 4.563 4.340 0.062 0.000 0.228 30 L C 0.877 177.711 176.870 -0.060 0.000 1.133 30 L CA 0.369 55.251 54.840 0.070 0.000 0.880 30 L CB 0.167 42.362 42.059 0.227 0.000 1.033 30 L HN 0.612 nan 8.230 nan 0.000 0.450 31 G N -0.847 107.917 108.800 -0.060 0.000 2.142 31 G HA2 -0.293 3.704 3.960 0.062 0.000 0.225 31 G HA3 -0.293 3.704 3.960 0.062 0.000 0.225 31 G C -0.242 174.512 174.900 -0.244 0.000 1.015 31 G CA -0.379 44.625 45.100 -0.160 0.000 0.716 31 G HN 0.245 nan 8.290 nan 0.000 0.508 32 Y N -0.178 120.117 120.300 -0.008 0.000 2.534 32 Y HA 0.589 5.179 4.550 0.067 0.000 0.329 32 Y C 0.697 176.594 175.900 -0.005 0.000 1.154 32 Y CA -1.167 56.929 58.100 -0.006 0.000 1.192 32 Y CB 1.078 39.534 38.460 -0.007 0.000 1.275 32 Y HN 0.043 nan 8.280 nan 0.000 0.491 33 N N 2.087 120.901 118.700 0.189 0.000 2.426 33 N HA 0.200 4.977 4.740 0.062 0.000 0.257 33 N C -1.648 173.917 175.510 0.091 0.000 1.002 33 N CA -0.350 52.762 53.050 0.103 0.000 0.942 33 N CB 1.071 39.601 38.487 0.071 0.000 1.112 33 N HN 0.465 nan 8.380 nan 0.000 0.499 34 L N 4.658 125.917 121.223 0.060 0.000 2.264 34 L HA 0.354 4.731 4.340 0.062 0.000 0.289 34 L C -0.721 176.162 176.870 0.021 0.000 1.044 34 L CA -0.469 54.390 54.840 0.031 0.000 0.807 34 L CB 1.191 43.262 42.059 0.020 0.000 1.192 34 L HN 0.143 nan 8.230 nan 0.000 0.425 35 V N 6.320 126.243 119.914 0.015 0.000 2.383 35 V HA 0.381 4.538 4.120 0.062 0.000 0.275 35 V C -0.218 175.881 176.094 0.007 0.000 1.036 35 V CA -0.515 61.792 62.300 0.012 0.000 0.889 35 V CB 1.552 33.382 31.823 0.012 0.000 0.985 35 V HN 0.512 nan 8.190 nan 0.000 0.459 36 V N 7.162 127.081 119.914 0.009 0.000 2.384 36 V HA 0.500 4.657 4.120 0.062 0.000 0.287 36 V C -0.207 175.891 176.094 0.006 0.000 1.020 36 V CA -0.486 61.819 62.300 0.008 0.000 0.850 36 V CB 1.618 33.448 31.823 0.012 0.000 0.987 36 V HN 0.609 nan 8.190 nan 0.000 0.436 37 L N 3.734 124.959 121.223 0.003 0.000 2.341 37 L HA 0.573 4.950 4.340 0.062 0.000 0.278 37 L C -0.690 176.176 176.870 -0.005 0.000 1.005 37 L CA -0.559 54.281 54.840 -0.001 0.000 0.818 37 L CB 2.129 44.187 42.059 -0.002 0.000 1.259 37 L HN 0.557 nan 8.230 nan 0.000 0.418 38 D N 0.959 121.355 120.400 -0.007 0.000 2.249 38 D HA 0.195 4.872 4.640 0.062 0.000 0.246 38 D C 0.496 176.780 176.300 -0.026 0.000 1.114 38 D CA -0.068 53.922 54.000 -0.016 0.000 0.854 38 D CB 1.865 42.661 40.800 -0.007 0.000 1.132 38 D HN 0.346 nan 8.370 nan 0.000 0.461 39 S N 2.179 117.852 115.700 -0.044 0.000 2.528 39 S HA -0.039 4.468 4.470 0.062 0.000 0.219 39 S C 0.494 175.066 174.600 -0.048 0.000 0.985 39 S CA -0.009 58.163 58.200 -0.047 0.000 0.914 39 S CB -0.131 63.032 63.200 -0.062 0.000 0.776 39 S HN 0.667 nan 8.310 nan 0.000 0.526 40 Q N 1.059 120.828 119.800 -0.051 0.000 2.481 40 Q HA -0.206 4.171 4.340 0.062 0.000 0.272 40 Q C -0.480 175.489 176.000 -0.052 0.000 1.157 40 Q CA 0.297 56.074 55.803 -0.042 0.000 0.935 40 Q CB -1.712 27.011 28.738 -0.025 0.000 1.338 40 Q HN 0.381 nan 8.270 nan 0.000 0.494 41 N N -0.055 118.597 118.700 -0.081 0.000 2.725 41 N HA -0.181 4.597 4.740 0.062 0.000 0.249 41 N C -1.105 174.371 175.510 -0.057 0.000 1.103 41 N CA 1.487 54.485 53.050 -0.086 0.000 0.707 41 N CB -0.729 37.714 38.487 -0.074 0.000 1.043 41 N HN 0.596 nan 8.380 nan 0.000 0.553 42 N N -0.188 118.483 118.700 -0.049 0.000 2.504 42 N HA 0.387 5.164 4.740 0.062 0.000 0.280 42 N C -2.003 173.488 175.510 -0.032 0.000 1.052 42 N CA -1.889 51.140 53.050 -0.034 0.000 0.887 42 N CB 1.662 40.133 38.487 -0.026 0.000 1.323 42 N HN -0.224 nan 8.380 nan 0.000 0.509 43 P HA -0.129 nan 4.420 nan 0.000 0.216 43 P C 0.892 178.180 177.300 -0.019 0.000 1.150 43 P CA 1.576 64.661 63.100 -0.024 0.000 0.843 43 P CB 0.284 31.972 31.700 -0.020 0.000 0.787 44 A N -0.228 122.582 122.820 -0.016 0.000 1.877 44 A HA -0.238 4.119 4.320 0.062 0.000 0.216 44 A C 2.296 179.872 177.584 -0.013 0.000 1.186 44 A CA 2.296 54.325 52.037 -0.013 0.000 0.620 44 A CB -1.168 17.826 19.000 -0.011 0.000 0.822 44 A HN 0.085 nan 8.150 nan 0.000 0.443 45 K N 0.320 120.710 120.400 -0.016 0.000 2.097 45 K HA -0.148 4.209 4.320 0.062 0.000 0.205 45 K C 1.945 178.534 176.600 -0.017 0.000 1.050 45 K CA 1.855 58.132 56.287 -0.016 0.000 0.938 45 K CB -0.272 32.217 32.500 -0.018 0.000 0.718 45 K HN 0.623 nan 8.250 nan 0.000 0.442 46 E N -0.140 120.047 120.200 -0.022 0.000 2.051 46 E HA -0.216 4.172 4.350 0.062 0.000 0.192 46 E C 1.899 178.491 176.600 -0.014 0.000 0.991 46 E CA 1.267 57.654 56.400 -0.022 0.000 0.799 46 E CB -0.180 29.504 29.700 -0.028 0.000 0.748 46 E HN 0.274 nan 8.360 nan 0.000 0.449 47 L N 0.947 122.162 121.223 -0.012 0.000 2.042 47 L HA -0.125 4.252 4.340 0.062 0.000 0.210 47 L C 2.317 179.183 176.870 -0.006 0.000 1.076 47 L CA 2.256 57.092 54.840 -0.008 0.000 0.749 47 L CB -0.738 41.317 42.059 -0.008 0.000 0.893 47 L HN 0.217 nan 8.230 nan 0.000 0.432 48 A N -0.683 122.133 122.820 -0.007 0.000 1.902 48 A HA -0.205 4.152 4.320 0.062 0.000 0.217 48 A C 2.082 179.663 177.584 -0.005 0.000 1.181 48 A CA 1.745 53.779 52.037 -0.005 0.000 0.623 48 A CB -0.753 18.244 19.000 -0.006 0.000 0.818 48 A HN 0.580 nan 8.150 nan 0.000 0.443 49 N N 0.262 118.958 118.700 -0.007 0.000 2.069 49 N HA -0.131 4.646 4.740 0.062 0.000 0.191 49 N C 1.682 177.190 175.510 -0.003 0.000 1.031 49 N CA 1.693 54.740 53.050 -0.005 0.000 0.852 49 N CB -0.663 37.819 38.487 -0.008 0.000 1.018 49 N HN 0.255 nan 8.380 nan 0.000 0.423 50 V N 1.439 121.351 119.914 -0.003 0.000 2.343 50 V HA -0.213 3.944 4.120 0.062 0.000 0.247 50 V C 2.306 178.400 176.094 0.000 0.000 1.051 50 V CA 1.496 63.795 62.300 -0.001 0.000 1.036 50 V CB -0.564 31.259 31.823 -0.001 0.000 0.654 50 V HN 0.334 nan 8.190 nan 0.000 0.451 51 Q N -0.572 119.227 119.800 -0.001 0.000 2.050 51 Q HA -0.247 4.130 4.340 0.062 0.000 0.202 51 Q C 2.185 178.186 176.000 0.001 0.000 0.980 51 Q CA 1.821 57.624 55.803 0.000 0.000 0.840 51 Q CB -0.278 28.460 28.738 -0.000 0.000 0.898 51 Q HN 0.562 nan 8.270 nan 0.000 0.424 52 D N 0.612 121.012 120.400 0.001 0.000 2.116 52 D HA -0.155 4.522 4.640 0.062 0.000 0.193 52 D C 1.828 178.129 176.300 0.003 0.000 0.998 52 D CA 1.058 55.059 54.000 0.001 0.000 0.836 52 D CB -0.121 40.680 40.800 0.001 0.000 0.951 52 D HN 0.162 nan 8.370 nan 0.000 0.449 53 L N 0.299 121.523 121.223 0.002 0.000 2.083 53 L HA -0.166 4.211 4.340 0.062 0.000 0.209 53 L C 2.653 179.526 176.870 0.004 0.000 1.083 53 L CA 1.603 56.445 54.840 0.003 0.000 0.752 53 L CB -0.790 41.271 42.059 0.002 0.000 0.899 53 L HN 0.199 nan 8.230 nan 0.000 0.433 54 T N -2.196 112.360 114.554 0.004 0.000 2.708 54 T HA -0.159 4.228 4.350 0.062 0.000 0.266 54 T C 1.722 176.425 174.700 0.005 0.000 1.037 54 T CA 1.419 63.522 62.100 0.005 0.000 1.146 54 T CB -1.028 67.843 68.868 0.004 0.000 0.865 54 T HN 0.269 nan 8.240 nan 0.000 0.435 55 V N -0.272 119.645 119.914 0.005 0.000 3.141 55 V HA 0.204 4.362 4.120 0.062 0.000 0.265 55 V C 2.011 178.109 176.094 0.006 0.000 1.126 55 V CA 0.787 63.090 62.300 0.005 0.000 1.141 55 V CB -1.092 30.734 31.823 0.004 0.000 0.743 55 V HN 0.394 nan 8.190 nan 0.000 0.492 56 R N 1.284 121.788 120.500 0.007 0.000 2.480 56 R HA 0.366 4.743 4.340 0.062 0.000 0.277 56 R C 1.307 177.613 176.300 0.010 0.000 1.008 56 R CA 0.386 56.491 56.100 0.008 0.000 1.090 56 R CB 0.113 30.418 30.300 0.008 0.000 1.234 56 R HN 0.645 nan 8.270 nan 0.000 0.549 57 G N 2.416 111.222 108.800 0.010 0.000 2.372 57 G HA2 -0.280 3.717 3.960 0.062 0.000 0.290 57 G HA3 -0.280 3.717 3.960 0.062 0.000 0.290 57 G C -0.008 174.900 174.900 0.015 0.000 0.965 57 G CA 0.413 45.520 45.100 0.012 0.000 1.263 57 G HN 0.243 nan 8.290 nan 0.000 0.498 58 T N 1.370 115.931 114.554 0.012 0.000 2.884 58 T HA 0.323 4.710 4.350 0.062 0.000 0.298 58 T C 1.725 176.432 174.700 0.012 0.000 0.998 58 T CA -0.251 61.856 62.100 0.012 0.000 1.124 58 T CB 1.657 70.528 68.868 0.005 0.000 0.931 58 T HN 0.315 nan 8.240 nan 0.000 0.531 59 K N 1.458 121.867 120.400 0.015 0.000 2.031 59 K HA 0.095 4.453 4.320 0.062 0.000 0.205 59 K C 0.638 177.238 176.600 -0.001 0.000 1.049 59 K CA 1.069 57.366 56.287 0.016 0.000 0.939 59 K CB 0.163 32.685 32.500 0.036 0.000 0.717 59 K HN 0.462 nan 8.250 nan 0.000 0.438 60 I N 0.861 121.419 120.570 -0.021 0.000 2.769 60 I HA 0.246 4.454 4.170 0.062 0.000 0.298 60 I C -0.883 175.217 176.117 -0.029 0.000 1.128 60 I CA -1.259 60.023 61.300 -0.030 0.000 1.031 60 I CB 1.909 39.873 38.000 -0.060 0.000 1.235 60 I HN -0.092 nan 8.210 nan 0.000 0.423 61 L N 6.212 127.426 121.223 -0.015 0.000 2.294 61 L HA 0.517 4.894 4.340 0.062 0.000 0.283 61 L C -1.197 175.670 176.870 -0.005 0.000 1.015 61 L CA -0.115 54.720 54.840 -0.009 0.000 0.831 61 L CB 0.850 42.909 42.059 0.001 0.000 1.217 61 L HN 0.427 nan 8.230 nan 0.000 0.420 62 L N 6.798 128.014 121.223 -0.011 0.000 2.260 62 L HA 0.468 4.846 4.340 0.062 0.000 0.289 62 L C -0.325 176.555 176.870 0.017 0.000 1.057 62 L CA -0.114 54.727 54.840 0.001 0.000 0.811 62 L CB 1.232 43.283 42.059 -0.013 0.000 1.184 62 L HN 0.639 nan 8.230 nan 0.000 0.429 63 I N 4.870 125.460 120.570 0.034 0.000 2.436 63 I HA 0.267 4.474 4.170 0.062 0.000 0.289 63 I C -0.524 175.629 176.117 0.060 0.000 1.010 63 I CA -0.377 60.944 61.300 0.036 0.000 1.098 63 I CB 1.689 39.705 38.000 0.026 0.000 1.266 63 I HN 0.644 nan 8.210 nan 0.000 0.434 64 N N 8.970 127.703 118.700 0.055 0.000 2.609 64 N HA 0.403 5.180 4.740 0.062 0.000 0.234 64 N C -2.717 172.807 175.510 0.022 0.000 1.001 64 N CA -1.580 51.520 53.050 0.084 0.000 0.926 64 N CB 1.186 39.752 38.487 0.132 0.000 1.130 64 N HN 0.265 nan 8.380 nan 0.000 0.510 65 P HA -0.001 nan 4.420 nan 0.000 0.266 65 P C 1.040 178.315 177.300 -0.041 0.000 1.195 65 P CA -0.011 63.090 63.100 0.001 0.000 0.768 65 P CB 0.779 32.491 31.700 0.021 0.000 0.838 66 T N -1.639 112.877 114.554 -0.063 0.000 2.857 66 T HA -0.048 4.339 4.350 0.062 0.000 0.266 66 T C 0.421 175.089 174.700 -0.053 0.000 1.048 66 T CA 0.946 62.992 62.100 -0.091 0.000 1.139 66 T CB -0.178 68.640 68.868 -0.084 0.000 0.874 66 T HN 0.483 nan 8.240 nan 0.000 0.455 67 D N -0.695 119.688 120.400 -0.029 0.000 2.947 67 D HA 0.311 4.988 4.640 0.062 0.000 0.224 67 D C 0.290 176.586 176.300 -0.007 0.000 1.230 67 D CA -0.420 53.571 54.000 -0.015 0.000 0.871 67 D CB 2.434 43.225 40.800 -0.016 0.000 1.671 67 D HN 0.019 nan 8.370 nan 0.000 0.507 68 S N 2.014 117.712 115.700 -0.002 0.000 2.370 68 S HA -0.141 4.367 4.470 0.062 0.000 0.226 68 S C 1.129 175.724 174.600 -0.009 0.000 1.033 68 S CA 1.100 59.297 58.200 -0.006 0.000 1.011 68 S CB 0.029 63.222 63.200 -0.010 0.000 0.852 68 S HN 0.550 nan 8.310 nan 0.000 0.457 69 D N 1.237 121.633 120.400 -0.008 0.000 2.162 69 D HA 0.088 4.765 4.640 0.062 0.000 0.203 69 D C 2.084 178.379 176.300 -0.008 0.000 0.967 69 D CA 1.006 55.001 54.000 -0.008 0.000 0.840 69 D CB -0.247 40.550 40.800 -0.006 0.000 0.972 69 D HN 0.401 nan 8.370 nan 0.000 0.482 70 A N 0.856 123.671 122.820 -0.008 0.000 2.014 70 A HA -0.064 4.293 4.320 0.062 0.000 0.218 70 A C 2.267 179.846 177.584 -0.009 0.000 1.163 70 A CA 0.517 52.548 52.037 -0.009 0.000 0.652 70 A CB -0.479 18.514 19.000 -0.012 0.000 0.808 70 A HN 0.155 nan 8.150 nan 0.000 0.449 71 V N 0.155 120.064 119.914 -0.008 0.000 3.141 71 V HA -0.050 4.107 4.120 0.062 0.000 0.265 71 V C 2.304 178.396 176.094 -0.003 0.000 1.126 71 V CA 1.495 63.792 62.300 -0.005 0.000 1.141 71 V CB -0.920 30.902 31.823 -0.002 0.000 0.743 71 V HN 0.568 nan 8.190 nan 0.000 0.492 72 G N 0.778 109.576 108.800 -0.004 0.000 2.649 72 G HA2 -0.399 3.598 3.960 0.062 0.000 0.220 72 G HA3 -0.399 3.598 3.960 0.062 0.000 0.220 72 G C 1.399 176.298 174.900 -0.002 0.000 1.189 72 G CA 1.334 46.431 45.100 -0.003 0.000 0.777 72 G HN 0.564 nan 8.290 nan 0.000 0.602 73 N N 1.070 119.768 118.700 -0.003 0.000 2.244 73 N HA -0.007 4.770 4.740 0.062 0.000 0.183 73 N C 2.461 177.971 175.510 -0.001 0.000 1.016 73 N CA 1.199 54.248 53.050 -0.002 0.000 0.866 73 N CB -0.530 37.955 38.487 -0.003 0.000 0.980 73 N HN 0.363 nan 8.380 nan 0.000 0.430 74 A N 0.603 123.422 122.820 -0.001 0.000 1.902 74 A HA -0.079 4.279 4.320 0.062 0.000 0.217 74 A C 2.443 180.029 177.584 0.003 0.000 1.181 74 A CA 1.272 53.309 52.037 -0.000 0.000 0.623 74 A CB -0.732 18.267 19.000 -0.002 0.000 0.818 74 A HN 0.100 nan 8.150 nan 0.000 0.443 75 V N -0.005 119.911 119.914 0.004 0.000 2.407 75 V HA -0.263 3.894 4.120 0.062 0.000 0.248 75 V C 2.393 178.491 176.094 0.006 0.000 1.055 75 V CA 2.353 64.658 62.300 0.007 0.000 1.049 75 V CB -0.682 31.145 31.823 0.008 0.000 0.662 75 V HN 0.539 nan 8.190 nan 0.000 0.455 76 K N -0.507 119.895 120.400 0.004 0.000 2.209 76 K HA -0.082 4.276 4.320 0.062 0.000 0.204 76 K C 2.162 178.764 176.600 0.003 0.000 1.048 76 K CA 1.261 57.550 56.287 0.003 0.000 0.940 76 K CB -0.180 32.321 32.500 0.002 0.000 0.729 76 K HN 0.370 nan 8.250 nan 0.000 0.451 77 M N -0.053 119.549 119.600 0.003 0.000 2.132 77 M HA -0.077 4.440 4.480 0.062 0.000 0.263 77 M C 2.429 178.731 176.300 0.004 0.000 1.065 77 M CA 1.413 56.715 55.300 0.003 0.000 1.122 77 M CB -0.699 31.903 32.600 0.002 0.000 1.365 77 M HN 0.151 nan 8.290 nan 0.000 0.411 78 A N 1.055 123.878 122.820 0.005 0.000 1.898 78 A HA -0.153 4.204 4.320 0.062 0.000 0.216 78 A C 1.919 179.508 177.584 0.007 0.000 1.181 78 A CA 1.849 53.890 52.037 0.006 0.000 0.620 78 A CB -1.131 17.873 19.000 0.008 0.000 0.819 78 A HN 0.607 nan 8.150 nan 0.000 0.442 79 N N -0.676 118.029 118.700 0.008 0.000 2.104 79 N HA -0.203 4.574 4.740 0.062 0.000 0.190 79 N C 2.041 177.555 175.510 0.007 0.000 1.024 79 N CA 1.393 54.447 53.050 0.008 0.000 0.853 79 N CB -0.174 38.318 38.487 0.007 0.000 1.008 79 N HN 0.592 nan 8.380 nan 0.000 0.424 80 Q N 0.057 119.860 119.800 0.006 0.000 2.167 80 Q HA -0.011 4.366 4.340 0.062 0.000 0.202 80 Q C 1.673 177.677 176.000 0.006 0.000 0.970 80 Q CA 1.056 56.862 55.803 0.005 0.000 0.855 80 Q CB 0.060 28.801 28.738 0.004 0.000 0.911 80 Q HN 0.387 nan 8.270 nan 0.000 0.438 81 A N 0.305 123.129 122.820 0.006 0.000 2.251 81 A HA -0.018 4.339 4.320 0.062 0.000 0.209 81 A C 0.483 178.072 177.584 0.008 0.000 1.187 81 A CA 0.064 52.105 52.037 0.006 0.000 0.823 81 A CB 0.173 19.177 19.000 0.006 0.000 0.846 81 A HN 0.435 nan 8.150 nan 0.000 0.486 82 N N -1.196 117.509 118.700 0.008 0.000 2.818 82 N HA -0.134 4.643 4.740 0.062 0.000 0.250 82 N C -0.643 174.874 175.510 0.010 0.000 1.108 82 N CA 0.879 53.935 53.050 0.010 0.000 0.745 82 N CB -1.187 37.306 38.487 0.010 0.000 1.104 82 N HN 0.563 nan 8.380 nan 0.000 0.557 83 I N 1.788 122.363 120.570 0.009 0.000 2.297 83 I HA 0.228 4.435 4.170 0.062 0.000 0.291 83 I C -1.952 174.171 176.117 0.009 0.000 1.033 83 I CA -1.645 59.660 61.300 0.009 0.000 1.253 83 I CB 0.995 38.999 38.000 0.007 0.000 1.396 83 I HN -0.202 nan 8.210 nan 0.000 0.476 84 P HA -0.010 nan 4.420 nan 0.000 0.264 84 P C -0.678 176.630 177.300 0.013 0.000 1.183 84 P CA 0.084 63.192 63.100 0.013 0.000 0.763 84 P CB 0.477 32.184 31.700 0.013 0.000 0.807 85 V N 5.362 125.288 119.914 0.021 0.000 2.459 85 V HA 0.443 4.600 4.120 0.062 0.000 0.295 85 V C 0.339 176.457 176.094 0.040 0.000 1.029 85 V CA -0.409 61.907 62.300 0.026 0.000 0.874 85 V CB 1.516 33.356 31.823 0.027 0.000 0.985 85 V HN 0.373 nan 8.190 nan 0.000 0.438 86 I N 3.864 124.460 120.570 0.043 0.000 2.466 86 I HA 0.450 4.657 4.170 0.062 0.000 0.289 86 I C 0.231 176.397 176.117 0.082 0.000 1.026 86 I CA -0.338 61.001 61.300 0.064 0.000 1.078 86 I CB 2.513 40.539 38.000 0.044 0.000 1.249 86 I HN 0.732 nan 8.210 nan 0.000 0.429 87 T N 4.932 119.570 114.554 0.140 0.000 2.907 87 T HA 0.763 5.150 4.350 0.062 0.000 0.284 87 T C -0.524 174.276 174.700 0.167 0.000 1.004 87 T CA -0.758 61.456 62.100 0.190 0.000 1.063 87 T CB 1.457 70.494 68.868 0.282 0.000 0.992 87 T HN 0.346 nan 8.240 nan 0.000 0.483 88 L N 2.100 123.411 121.223 0.148 0.000 2.381 88 L HA 0.458 4.836 4.340 0.062 0.000 0.274 88 L C 0.584 177.568 176.870 0.190 0.000 0.988 88 L CA -0.727 54.170 54.840 0.095 0.000 0.824 88 L CB 1.575 43.691 42.059 0.097 0.000 1.263 88 L HN 0.989 nan 8.230 nan 0.000 0.410 89 D N 1.282 121.780 120.400 0.163 0.000 3.821 89 D HA -0.232 4.446 4.640 0.062 0.000 0.204 89 D C 0.420 176.918 176.300 0.331 0.000 1.303 89 D CA 1.927 56.085 54.000 0.263 0.000 2.340 89 D CB -0.086 40.945 40.800 0.385 0.000 1.233 89 D HN 0.592 nan 8.370 nan 0.000 0.420 90 R N 0.832 121.522 120.500 0.316 0.000 2.514 90 R HA 0.520 4.897 4.340 0.062 0.000 0.301 90 R C -0.313 176.082 176.300 0.158 0.000 0.962 90 R CA -0.525 55.701 56.100 0.210 0.000 0.882 90 R CB 1.526 31.897 30.300 0.118 0.000 1.143 90 R HN 0.250 nan 8.270 nan 0.000 0.452 91 Q N 0.628 120.380 119.800 -0.080 0.000 2.382 91 Q HA 0.370 4.748 4.340 0.062 0.000 0.229 91 Q C -0.570 175.374 176.000 -0.094 0.000 1.006 91 Q CA -0.335 55.294 55.803 -0.291 0.000 0.916 91 Q CB 1.394 29.878 28.738 -0.424 0.000 1.235 91 Q HN 0.597 nan 8.270 nan 0.000 0.512 92 A N 1.315 124.091 122.820 -0.074 0.000 2.249 92 A HA 0.258 4.615 4.320 0.062 0.000 0.314 92 A C 0.702 178.262 177.584 -0.040 0.000 1.290 92 A CA -0.528 51.491 52.037 -0.030 0.000 0.893 92 A CB 0.681 19.678 19.000 -0.005 0.000 1.165 92 A HN 0.842 nan 8.150 nan 0.000 0.530 93 T N 1.850 116.385 114.554 -0.031 0.000 2.684 93 T HA -0.065 4.322 4.350 0.062 0.000 0.267 93 T C 0.938 175.626 174.700 -0.020 0.000 1.036 93 T CA 1.450 63.533 62.100 -0.027 0.000 1.148 93 T CB -0.094 68.763 68.868 -0.019 0.000 0.863 93 T HN 0.604 nan 8.240 nan 0.000 0.436 94 K N 0.557 120.949 120.400 -0.013 0.000 2.281 94 K HA 0.598 4.955 4.320 0.062 0.000 0.242 94 K C 0.188 176.785 176.600 -0.005 0.000 0.971 94 K CA -0.331 55.951 56.287 -0.009 0.000 0.834 94 K CB 1.970 34.466 32.500 -0.006 0.000 1.181 94 K HN 0.428 nan 8.250 nan 0.000 0.435 95 G N 1.154 109.952 108.800 -0.002 0.000 2.629 95 G HA2 -0.146 3.851 3.960 0.062 0.000 0.686 95 G HA3 -0.146 3.851 3.960 0.062 0.000 0.686 95 G C -1.336 173.566 174.900 0.004 0.000 1.232 95 G CA -0.950 44.151 45.100 0.002 0.000 0.803 95 G HN 0.508 nan 8.290 nan 0.000 0.638 96 E N -0.349 119.855 120.200 0.007 0.000 2.167 96 E HA 0.488 4.875 4.350 0.062 0.000 0.284 96 E C -0.087 176.524 176.600 0.017 0.000 1.016 96 E CA -0.716 55.690 56.400 0.011 0.000 0.817 96 E CB 2.157 31.863 29.700 0.010 0.000 1.080 96 E HN 0.411 nan 8.360 nan 0.000 0.397 97 V N 3.986 123.913 119.914 0.022 0.000 2.495 97 V HA 0.048 4.205 4.120 0.062 0.000 0.298 97 V C 0.934 177.054 176.094 0.043 0.000 1.031 97 V CA -0.509 61.813 62.300 0.037 0.000 0.871 97 V CB 1.780 33.630 31.823 0.045 0.000 0.988 97 V HN 0.623 nan 8.190 nan 0.000 0.432 98 V N 2.628 122.572 119.914 0.050 0.000 2.591 98 V HA 0.069 4.226 4.120 0.062 0.000 0.249 98 V C 0.867 177.004 176.094 0.072 0.000 1.053 98 V CA 1.424 63.756 62.300 0.052 0.000 1.068 98 V CB 0.388 32.241 31.823 0.049 0.000 0.689 98 V HN 0.812 nan 8.190 nan 0.000 0.462 99 S N -2.001 113.758 115.700 0.097 0.000 2.552 99 S HA 0.523 5.030 4.470 0.062 0.000 0.272 99 S C -1.681 173.025 174.600 0.176 0.000 1.150 99 S CA -0.637 57.642 58.200 0.131 0.000 0.849 99 S CB 1.487 64.801 63.200 0.189 0.000 1.113 99 S HN 0.581 nan 8.310 nan 0.000 0.458 100 H N 2.459 121.575 119.070 0.077 0.000 2.589 100 H HA 0.716 5.363 4.556 0.151 0.000 0.335 100 H C -1.344 174.051 175.328 0.111 0.000 1.019 100 H CA -0.362 55.733 56.048 0.078 0.000 1.213 100 H CB 0.704 30.497 29.762 0.052 0.000 1.472 100 H HN 0.496 nan 8.280 nan 0.000 0.508 101 I N 5.045 125.370 120.570 -0.409 0.000 2.355 101 I HA 0.658 4.865 4.170 0.062 0.000 0.288 101 I C -0.336 175.543 176.117 -0.396 0.000 0.999 101 I CA -0.055 61.087 61.300 -0.263 0.000 1.163 101 I CB 1.308 39.273 38.000 -0.059 0.000 1.316 101 I HN 0.793 nan 8.210 nan 0.000 0.454 102 A N 3.688 126.346 122.820 -0.269 0.000 2.567 102 A HA 0.820 5.177 4.320 0.062 0.000 0.289 102 A C -0.606 177.000 177.584 0.037 0.000 1.177 102 A CA -0.633 51.354 52.037 -0.084 0.000 0.694 102 A CB 1.092 20.099 19.000 0.012 0.000 1.292 102 A HN 0.449 nan 8.150 nan 0.000 0.425 103 S N 0.692 116.458 115.700 0.110 0.000 2.579 103 S HA 0.214 4.721 4.470 0.062 0.000 0.275 103 S C -0.202 174.485 174.600 0.145 0.000 1.345 103 S CA -0.061 58.220 58.200 0.134 0.000 1.031 103 S CB 0.434 63.752 63.200 0.197 0.000 0.892 103 S HN 0.601 nan 8.310 nan 0.000 0.529 104 D N 1.536 122.021 120.400 0.140 0.000 2.508 104 D HA 0.107 4.784 4.640 0.062 0.000 0.224 104 D C 0.745 177.168 176.300 0.206 0.000 1.171 104 D CA -0.077 54.008 54.000 0.142 0.000 1.006 104 D CB -0.416 40.449 40.800 0.108 0.000 1.073 104 D HN 0.320 nan 8.370 nan 0.000 0.513 105 N N 1.820 120.645 118.700 0.209 0.000 2.223 105 N HA -0.122 4.655 4.740 0.062 0.000 0.185 105 N C 1.846 177.485 175.510 0.216 0.000 1.016 105 N CA 0.629 53.820 53.050 0.234 0.000 0.863 105 N CB 0.281 38.827 38.487 0.098 0.000 0.983 105 N HN 0.263 nan 8.380 nan 0.000 0.429 106 V N 1.635 121.645 119.914 0.159 0.000 2.261 106 V HA -0.199 3.958 4.120 0.062 0.000 0.246 106 V C 2.439 178.621 176.094 0.148 0.000 1.047 106 V CA 1.155 63.538 62.300 0.138 0.000 1.015 106 V CB -0.608 31.274 31.823 0.098 0.000 0.642 106 V HN 0.189 nan 8.190 nan 0.000 0.446 107 L N 1.437 122.743 121.223 0.138 0.000 2.046 107 L HA -0.028 4.349 4.340 0.062 0.000 0.208 107 L C 2.362 179.326 176.870 0.157 0.000 1.077 107 L CA 2.439 57.351 54.840 0.119 0.000 0.747 107 L CB -1.412 40.703 42.059 0.093 0.000 0.896 107 L HN 0.275 nan 8.230 nan 0.000 0.432 108 G N -0.831 108.121 108.800 0.253 0.000 2.553 108 G HA2 -0.313 3.684 3.960 0.062 0.000 0.218 108 G HA3 -0.313 3.684 3.960 0.062 0.000 0.218 108 G C 1.528 176.662 174.900 0.391 0.000 1.195 108 G CA 0.788 46.113 45.100 0.375 0.000 0.779 108 G HN 0.616 nan 8.290 nan 0.000 0.577 109 G N 0.241 109.275 108.800 0.391 0.000 2.418 109 G HA2 -0.213 3.785 3.960 0.062 0.000 0.217 109 G HA3 -0.213 3.785 3.960 0.062 0.000 0.217 109 G C 1.705 176.647 174.900 0.070 0.000 1.158 109 G CA 1.353 46.559 45.100 0.177 0.000 0.771 109 G HN 0.536 nan 8.290 nan 0.000 0.545 110 K N 0.074 120.539 120.400 0.110 0.000 2.057 110 K HA 0.016 4.373 4.320 0.062 0.000 0.207 110 K C 2.492 179.139 176.600 0.077 0.000 1.049 110 K CA 0.881 57.212 56.287 0.074 0.000 0.931 110 K CB -0.257 32.280 32.500 0.060 0.000 0.714 110 K HN 0.355 nan 8.250 nan 0.000 0.440 111 I N 1.179 121.794 120.570 0.075 0.000 2.163 111 I HA -0.314 3.893 4.170 0.062 0.000 0.243 111 I C 2.504 178.666 176.117 0.074 0.000 1.085 111 I CA 1.374 62.712 61.300 0.063 0.000 1.347 111 I CB -0.380 37.638 38.000 0.031 0.000 1.044 111 I HN 0.278 nan 8.210 nan 0.000 0.408 112 A N 0.745 123.582 122.820 0.028 0.000 1.883 112 A HA -0.196 4.161 4.320 0.062 0.000 0.217 112 A C 2.420 180.069 177.584 0.109 0.000 1.186 112 A CA 2.150 54.192 52.037 0.009 0.000 0.624 112 A CB -1.531 17.292 19.000 -0.294 0.000 0.822 112 A HN 0.494 nan 8.150 nan 0.000 0.444 113 G N -0.516 108.373 108.800 0.148 0.000 2.408 113 G HA2 -0.205 3.792 3.960 0.062 0.000 0.217 113 G HA3 -0.205 3.792 3.960 0.062 0.000 0.217 113 G C 1.137 176.184 174.900 0.244 0.000 1.150 113 G CA 1.161 46.474 45.100 0.356 0.000 0.776 113 G HN 0.466 nan 8.290 nan 0.000 0.542 114 D N -0.432 120.041 120.400 0.123 0.000 2.117 114 D HA -0.124 4.554 4.640 0.062 0.000 0.197 114 D C 1.937 178.243 176.300 0.010 0.000 0.987 114 D CA 0.736 54.731 54.000 -0.008 0.000 0.829 114 D CB -0.316 40.558 40.800 0.124 0.000 0.961 114 D HN 0.343 nan 8.370 nan 0.000 0.460 115 Y N 1.289 121.587 120.300 -0.003 0.000 2.181 115 Y HA -0.133 4.455 4.550 0.064 0.000 0.288 115 Y C 2.221 178.131 175.900 0.017 0.000 1.146 115 Y CA 0.902 59.004 58.100 0.003 0.000 1.164 115 Y CB -0.435 38.035 38.460 0.017 0.000 0.982 115 Y HN -0.102 nan 8.280 nan 0.000 0.515 116 I N -0.214 120.375 120.570 0.031 0.000 2.226 116 I HA -0.356 3.851 4.170 0.062 0.000 0.245 116 I C 2.637 178.731 176.117 -0.039 0.000 1.100 116 I CA 1.326 62.595 61.300 -0.052 0.000 1.374 116 I CB -0.690 37.303 38.000 -0.011 0.000 1.057 116 I HN 0.290 nan 8.210 nan 0.000 0.413 117 A N 0.415 123.285 122.820 0.083 0.000 1.877 117 A HA -0.286 4.072 4.320 0.062 0.000 0.216 117 A C 2.373 179.883 177.584 -0.124 0.000 1.186 117 A CA 2.025 54.043 52.037 -0.032 0.000 0.620 117 A CB -0.579 17.985 19.000 -0.728 0.000 0.822 117 A HN 0.348 nan 8.150 nan 0.000 0.443 118 K N -0.627 119.665 120.400 -0.180 0.000 2.032 118 K HA -0.203 4.154 4.320 0.062 0.000 0.209 118 K C 1.837 178.328 176.600 -0.181 0.000 1.048 118 K CA 1.726 57.923 56.287 -0.150 0.000 0.927 118 K CB -0.038 32.393 32.500 -0.115 0.000 0.712 118 K HN 0.273 nan 8.250 nan 0.000 0.441 119 K N -0.502 119.717 120.400 -0.302 0.000 2.128 119 K HA 0.044 4.402 4.320 0.062 0.000 0.202 119 K C 1.939 178.455 176.600 -0.141 0.000 1.050 119 K CA 1.203 57.340 56.287 -0.250 0.000 0.966 119 K CB -0.150 32.118 32.500 -0.388 0.000 0.759 119 K HN 0.177 nan 8.250 nan 0.000 0.454 120 A N 0.842 123.590 122.820 -0.120 0.000 2.132 120 A HA 0.372 4.729 4.320 0.062 0.000 0.213 120 A C 0.797 178.373 177.584 -0.014 0.000 1.154 120 A CA 0.902 52.900 52.037 -0.067 0.000 0.753 120 A CB -0.182 18.765 19.000 -0.088 0.000 0.826 120 A HN 0.380 nan 8.150 nan 0.000 0.469 121 G N -0.797 108.006 108.800 0.005 0.000 2.662 121 G HA2 0.021 4.018 3.960 0.062 0.000 0.686 121 G HA3 0.021 4.018 3.960 0.062 0.000 0.686 121 G C -0.647 174.328 174.900 0.126 0.000 1.271 121 G CA -0.253 44.872 45.100 0.042 0.000 0.816 121 G HN 0.434 nan 8.290 nan 0.000 0.608 122 E N 0.005 120.266 120.200 0.102 0.000 2.392 122 E HA 0.475 4.862 4.350 0.062 0.000 0.264 122 E C 1.389 178.074 176.600 0.142 0.000 1.024 122 E CA 1.710 58.184 56.400 0.124 0.000 0.903 122 E CB 0.478 30.224 29.700 0.077 0.000 0.963 122 E HN 2.307 nan 8.360 nan 0.000 0.432 123 G N 2.380 111.292 108.800 0.188 0.000 2.153 123 G HA2 -0.266 3.731 3.960 0.062 0.000 0.252 123 G HA3 -0.266 3.731 3.960 0.062 0.000 0.252 123 G C 0.375 175.401 174.900 0.211 0.000 0.994 123 G CA 0.077 45.285 45.100 0.181 0.000 0.698 123 G HN 0.794 nan 8.290 nan 0.000 0.521 124 A N -0.418 122.577 122.820 0.292 0.000 2.466 124 A HA 0.560 4.917 4.320 0.062 0.000 0.238 124 A C 0.697 178.299 177.584 0.030 0.000 1.074 124 A CA 0.583 52.676 52.037 0.093 0.000 0.774 124 A CB 0.320 19.294 19.000 -0.044 0.000 1.015 124 A HN 0.469 nan 8.150 nan 0.000 0.498 125 K N 0.734 121.122 120.400 -0.019 0.000 2.267 125 K HA 0.447 4.804 4.320 0.062 0.000 0.282 125 K C -0.390 176.162 176.600 -0.081 0.000 1.078 125 K CA -0.312 55.961 56.287 -0.024 0.000 0.903 125 K CB 1.012 33.509 32.500 -0.005 0.000 1.111 125 K HN 0.595 nan 8.250 nan 0.000 0.475 126 V N 0.699 120.561 119.914 -0.086 0.000 3.046 126 V HA 0.652 4.809 4.120 0.062 0.000 0.316 126 V C -0.396 175.681 176.094 -0.028 0.000 1.104 126 V CA -1.065 61.185 62.300 -0.084 0.000 1.006 126 V CB 1.674 33.427 31.823 -0.118 0.000 1.058 126 V HN 0.577 nan 8.190 nan 0.000 0.440 127 I N 1.492 122.044 120.570 -0.031 0.000 2.509 127 I HA 0.573 4.780 4.170 0.062 0.000 0.293 127 I C -0.494 175.584 176.117 -0.065 0.000 1.020 127 I CA -0.342 60.931 61.300 -0.044 0.000 1.088 127 I CB 2.121 40.090 38.000 -0.052 0.000 1.267 127 I HN 0.915 nan 8.210 nan 0.000 0.430 128 E N 6.762 126.915 120.200 -0.078 0.000 2.187 128 E HA 0.507 4.894 4.350 0.062 0.000 0.268 128 E C -1.629 174.860 176.600 -0.185 0.000 0.896 128 E CA -0.656 55.631 56.400 -0.187 0.000 0.766 128 E CB 1.653 31.259 29.700 -0.157 0.000 1.142 128 E HN 0.516 nan 8.360 nan 0.000 0.408 129 L N 5.020 126.079 121.223 -0.274 0.000 2.277 129 L HA 0.308 4.685 4.340 0.062 0.000 0.284 129 L C -0.062 176.617 176.870 -0.318 0.000 1.028 129 L CA -0.546 54.148 54.840 -0.243 0.000 0.835 129 L CB 1.234 43.166 42.059 -0.211 0.000 1.215 129 L HN 0.554 nan 8.230 nan 0.000 0.425 130 Q N 1.478 121.117 119.800 -0.269 0.000 2.260 130 Q HA 0.457 4.834 4.340 0.062 0.000 0.238 130 Q C 0.570 176.276 176.000 -0.490 0.000 0.948 130 Q CA -0.524 55.085 55.803 -0.323 0.000 0.895 130 Q CB 1.359 29.964 28.738 -0.222 0.000 1.218 130 Q HN 0.683 nan 8.270 nan 0.000 0.470 131 G N 0.397 108.725 108.800 -0.786 0.000 2.508 131 G HA2 0.373 4.371 3.960 0.062 0.000 0.278 131 G HA3 0.373 4.371 3.960 0.062 0.000 0.278 131 G C -0.185 174.146 174.900 -0.948 0.000 1.389 131 G CA -0.978 43.096 45.100 -1.711 0.000 1.050 131 G HN 0.568 nan 8.290 nan 0.000 0.522 132 I N 1.343 121.399 120.570 -0.855 0.000 2.741 132 I HA 0.122 4.329 4.170 0.062 0.000 0.288 132 I C 1.271 177.281 176.117 -0.177 0.000 1.192 132 I CA -0.106 61.029 61.300 -0.275 0.000 1.426 132 I CB 0.404 38.386 38.000 -0.030 0.000 1.367 132 I HN 0.429 nan 8.210 nan 0.000 0.563 133 A N 5.283 128.025 122.820 -0.130 0.000 2.520 133 A HA 0.433 4.790 4.320 0.062 0.000 0.245 133 A C 1.308 178.868 177.584 -0.040 0.000 1.072 133 A CA 0.560 52.548 52.037 -0.082 0.000 0.761 133 A CB -0.096 18.865 19.000 -0.066 0.000 1.004 133 A HN 1.218 nan 8.150 nan 0.000 0.499 134 G N 1.425 110.211 108.800 -0.024 0.000 2.284 134 G HA2 -0.193 3.804 3.960 0.062 0.000 0.230 134 G HA3 -0.193 3.804 3.960 0.062 0.000 0.230 134 G C 0.737 175.645 174.900 0.013 0.000 1.021 134 G CA 0.832 45.929 45.100 -0.005 0.000 0.619 134 G HN 2.116 nan 8.290 nan 0.000 0.510 135 T N 0.231 114.804 114.554 0.032 0.000 2.918 135 T HA 0.530 4.917 4.350 0.062 0.000 0.302 135 T C 1.818 176.557 174.700 0.065 0.000 1.045 135 T CA 0.983 63.125 62.100 0.070 0.000 1.114 135 T CB 1.496 70.464 68.868 0.166 0.000 0.965 135 T HN 1.210 nan 8.240 nan 0.000 0.540 136 S N 2.036 117.770 115.700 0.057 0.000 2.402 136 S HA -0.046 4.461 4.470 0.062 0.000 0.229 136 S C 2.380 177.022 174.600 0.070 0.000 1.021 136 S CA 0.437 58.667 58.200 0.051 0.000 0.974 136 S CB -0.985 62.236 63.200 0.035 0.000 0.800 136 S HN 1.013 nan 8.310 nan 0.000 0.484 137 A N 2.349 125.224 122.820 0.091 0.000 1.877 137 A HA 0.282 4.639 4.320 0.062 0.000 0.216 137 A C 2.549 180.205 177.584 0.119 0.000 1.186 137 A CA 1.733 53.819 52.037 0.082 0.000 0.620 137 A CB -1.496 17.523 19.000 0.032 0.000 0.822 137 A HN 0.786 nan 8.150 nan 0.000 0.443 138 A N -0.489 122.443 122.820 0.187 0.000 1.902 138 A HA -0.172 4.185 4.320 0.062 0.000 0.217 138 A C 2.272 179.869 177.584 0.022 0.000 1.181 138 A CA 1.769 53.829 52.037 0.038 0.000 0.623 138 A CB -0.497 18.430 19.000 -0.122 0.000 0.818 138 A HN 0.548 nan 8.150 nan 0.000 0.443 139 R N -0.274 120.247 120.500 0.036 0.000 2.070 139 R HA -0.149 4.228 4.340 0.062 0.000 0.233 139 R C 2.092 178.429 176.300 0.061 0.000 1.137 139 R CA 1.837 57.961 56.100 0.040 0.000 0.945 139 R CB -0.261 30.059 30.300 0.033 0.000 0.845 139 R HN 0.685 nan 8.270 nan 0.000 0.430 140 E N -0.372 119.866 120.200 0.064 0.000 2.072 140 E HA -0.154 4.233 4.350 0.062 0.000 0.191 140 E C 2.228 178.887 176.600 0.099 0.000 0.985 140 E CA 0.987 57.434 56.400 0.078 0.000 0.801 140 E CB 0.034 29.781 29.700 0.078 0.000 0.750 140 E HN 0.299 nan 8.360 nan 0.000 0.452 141 R N 0.173 120.718 120.500 0.075 0.000 2.092 141 R HA -0.075 4.302 4.340 0.062 0.000 0.231 141 R C 2.497 178.953 176.300 0.261 0.000 1.119 141 R CA 1.131 57.306 56.100 0.126 0.000 0.970 141 R CB -0.424 29.855 30.300 -0.034 0.000 0.864 141 R HN 0.196 nan 8.270 nan 0.000 0.440 142 G N 1.902 110.817 108.800 0.193 0.000 2.418 142 G HA2 -0.312 3.685 3.960 0.062 0.000 0.217 142 G HA3 -0.312 3.685 3.960 0.062 0.000 0.217 142 G C 1.259 176.297 174.900 0.229 0.000 1.158 142 G CA 1.104 46.342 45.100 0.229 0.000 0.771 142 G HN 0.558 nan 8.290 nan 0.000 0.545 143 E N 0.105 120.397 120.200 0.154 0.000 2.152 143 E HA 0.110 4.497 4.350 0.062 0.000 0.192 143 E C 2.532 179.205 176.600 0.122 0.000 0.983 143 E CA 0.789 57.259 56.400 0.118 0.000 0.818 143 E CB -0.741 29.005 29.700 0.077 0.000 0.758 143 E HN 0.263 nan 8.360 nan 0.000 0.467 144 G N 1.077 109.967 108.800 0.150 0.000 2.459 144 G HA2 -0.321 3.676 3.960 0.062 0.000 0.217 144 G HA3 -0.321 3.676 3.960 0.062 0.000 0.217 144 G C 1.325 176.310 174.900 0.143 0.000 1.183 144 G CA 0.868 46.051 45.100 0.139 0.000 0.776 144 G HN 0.333 nan 8.290 nan 0.000 0.552 145 F N 1.282 121.268 119.950 0.060 0.000 2.161 145 F HA -0.080 4.483 4.527 0.059 0.000 0.300 145 F C 2.842 178.699 175.800 0.096 0.000 1.089 145 F CA 1.710 59.736 58.000 0.043 0.000 1.282 145 F CB -0.030 39.046 39.000 0.128 0.000 1.010 145 F HN 0.085 nan 8.300 nan 0.000 0.485 146 Q N 0.371 120.198 119.800 0.045 0.000 2.170 146 Q HA -0.207 4.170 4.340 0.062 0.000 0.203 146 Q C 2.181 178.115 176.000 -0.110 0.000 0.976 146 Q CA 1.599 57.373 55.803 -0.047 0.000 0.858 146 Q CB -0.585 28.179 28.738 0.043 0.000 0.907 146 Q HN 0.613 nan 8.270 nan 0.000 0.433 147 Q N -0.153 119.603 119.800 -0.073 0.000 2.084 147 Q HA -0.092 4.285 4.340 0.062 0.000 0.202 147 Q C 1.985 177.885 176.000 -0.167 0.000 0.978 147 Q CA 1.476 57.223 55.803 -0.093 0.000 0.844 147 Q CB -0.176 28.535 28.738 -0.043 0.000 0.898 147 Q HN 0.371 nan 8.270 nan 0.000 0.426 148 A N 0.293 122.999 122.820 -0.189 0.000 1.968 148 A HA -0.083 4.274 4.320 0.062 0.000 0.217 148 A C 2.319 179.627 177.584 -0.459 0.000 1.169 148 A CA 0.858 52.767 52.037 -0.212 0.000 0.638 148 A CB -0.469 18.483 19.000 -0.080 0.000 0.812 148 A HN 0.192 nan 8.150 nan 0.000 0.446 149 V N -0.077 119.561 119.914 -0.459 0.000 2.295 149 V HA -0.275 3.883 4.120 0.062 0.000 0.246 149 V C 3.045 178.961 176.094 -0.298 0.000 1.049 149 V CA 2.044 64.136 62.300 -0.346 0.000 1.024 149 V CB -1.153 30.546 31.823 -0.207 0.000 0.648 149 V HN 0.616 nan 8.190 nan 0.000 0.447 150 A N -0.123 122.555 122.820 -0.238 0.000 1.855 150 A HA -0.073 4.284 4.320 0.062 0.000 0.215 150 A C 2.441 179.866 177.584 -0.264 0.000 1.191 150 A CA 2.037 53.957 52.037 -0.194 0.000 0.613 150 A CB -0.963 17.951 19.000 -0.143 0.000 0.829 150 A HN 0.560 nan 8.150 nan 0.000 0.442 151 A N -1.191 121.420 122.820 -0.349 0.000 1.908 151 A HA -0.194 4.163 4.320 0.062 0.000 0.218 151 A C 1.871 179.070 177.584 -0.642 0.000 1.181 151 A CA 1.617 53.364 52.037 -0.482 0.000 0.627 151 A CB -0.811 17.846 19.000 -0.572 0.000 0.818 151 A HN 0.673 nan 8.150 nan 0.000 0.445 152 H N -0.772 118.009 119.070 -0.483 0.000 2.529 152 H HA 0.160 4.753 4.556 0.060 0.000 0.277 152 H C -0.273 174.769 175.328 -0.475 0.000 1.004 152 H CA 0.501 56.208 56.048 -0.568 0.000 1.167 152 H CB 0.072 29.254 29.762 -0.967 0.000 1.445 152 H HN 0.515 nan 8.280 nan 0.000 0.554 153 K N 0.613 120.845 120.400 -0.280 0.000 3.077 153 K HA -0.165 4.192 4.320 0.062 0.000 0.264 153 K C -0.739 175.873 176.600 0.020 0.000 1.008 153 K CA 0.246 56.466 56.287 -0.112 0.000 0.740 153 K CB -1.715 30.753 32.500 -0.054 0.000 1.273 153 K HN 0.048 nan 8.250 nan 0.000 0.477 154 F N 1.515 121.454 119.950 -0.020 0.000 2.459 154 F HA 0.079 4.642 4.527 0.059 0.000 0.346 154 F C 1.416 177.212 175.800 -0.006 0.000 1.128 154 F CA -1.035 56.958 58.000 -0.012 0.000 1.268 154 F CB 0.366 39.341 39.000 -0.041 0.000 1.161 154 F HN 0.110 nan 8.300 nan 0.000 0.583 155 N N 1.785 120.615 118.700 0.217 0.000 2.527 155 N HA 0.347 5.124 4.740 0.062 0.000 0.236 155 N C -1.563 173.995 175.510 0.080 0.000 0.999 155 N CA -0.357 52.758 53.050 0.108 0.000 0.935 155 N CB 0.697 39.226 38.487 0.070 0.000 1.132 155 N HN 0.285 nan 8.380 nan 0.000 0.511 156 V N 5.993 125.960 119.914 0.087 0.000 2.370 156 V HA 0.036 4.193 4.120 0.062 0.000 0.257 156 V C 1.654 177.728 176.094 -0.034 0.000 1.064 156 V CA -0.220 62.122 62.300 0.071 0.000 0.975 156 V CB 0.429 32.337 31.823 0.143 0.000 1.067 156 V HN 0.765 nan 8.190 nan 0.000 0.485 157 L N 3.425 124.570 121.223 -0.130 0.000 2.046 157 L HA 0.061 4.438 4.340 0.062 0.000 0.208 157 L C 1.136 177.706 176.870 -0.500 0.000 1.077 157 L CA 1.759 56.377 54.840 -0.370 0.000 0.747 157 L CB -0.178 41.578 42.059 -0.506 0.000 0.896 157 L HN 0.765 nan 8.230 nan 0.000 0.432 158 A N -1.464 121.179 122.820 -0.295 0.000 2.594 158 A HA 0.619 4.976 4.320 0.062 0.000 0.295 158 A C -0.933 176.621 177.584 -0.050 0.000 1.071 158 A CA -0.308 51.640 52.037 -0.148 0.000 0.685 158 A CB 1.882 20.822 19.000 -0.100 0.000 1.285 158 A HN -0.141 nan 8.150 nan 0.000 0.405 159 S N 0.761 116.452 115.700 -0.015 0.000 2.775 159 S HA 0.627 5.134 4.470 0.062 0.000 0.277 159 S C -1.081 173.506 174.600 -0.023 0.000 1.156 159 S CA -0.184 58.011 58.200 -0.008 0.000 1.081 159 S CB 0.582 63.805 63.200 0.039 0.000 1.054 159 S HN 0.734 nan 8.310 nan 0.000 0.482 160 Q N 3.399 123.168 119.800 -0.051 0.000 2.456 160 Q HA 0.571 4.948 4.340 0.062 0.000 0.284 160 Q C -2.768 173.171 176.000 -0.102 0.000 1.061 160 Q CA -2.334 53.433 55.803 -0.059 0.000 0.799 160 Q CB 2.895 31.610 28.738 -0.038 0.000 1.445 160 Q HN 0.394 nan 8.270 nan 0.000 0.411 161 P HA 0.160 nan 4.420 nan 0.000 0.279 161 P C -1.106 176.107 177.300 -0.145 0.000 1.239 161 P CA 0.027 63.032 63.100 -0.158 0.000 0.789 161 P CB 1.282 32.896 31.700 -0.144 0.000 0.933 162 A N 2.075 124.784 122.820 -0.185 0.000 2.624 162 A HA 0.223 4.580 4.320 0.062 0.000 0.287 162 A C 0.298 177.800 177.584 -0.138 0.000 1.087 162 A CA -0.160 51.797 52.037 -0.134 0.000 0.964 162 A CB -0.464 18.469 19.000 -0.112 0.000 1.231 162 A HN 0.469 nan 8.150 nan 0.000 0.551 163 D N -0.890 119.382 120.400 -0.213 0.000 2.792 163 D HA -0.244 4.433 4.640 0.062 0.000 0.231 163 D C -0.061 176.190 176.300 -0.081 0.000 1.160 163 D CA 1.458 55.336 54.000 -0.204 0.000 0.697 163 D CB -1.841 38.910 40.800 -0.082 0.000 1.070 163 D HN 0.591 nan 8.370 nan 0.000 0.426 164 F N -1.778 118.128 119.950 -0.073 0.000 3.057 164 F HA -0.271 4.299 4.527 0.072 0.000 0.287 164 F C 0.716 176.484 175.800 -0.053 0.000 0.834 164 F CA 0.953 58.910 58.000 -0.071 0.000 1.147 164 F CB -1.901 37.059 39.000 -0.066 0.000 1.245 164 F HN 0.200 nan 8.300 nan 0.000 0.509 165 D N -0.988 119.466 120.400 0.089 0.000 2.350 165 D HA 0.459 5.136 4.640 0.062 0.000 0.245 165 D C 1.078 177.392 176.300 0.022 0.000 1.036 165 D CA -0.678 53.351 54.000 0.049 0.000 0.848 165 D CB 1.121 41.937 40.800 0.026 0.000 1.307 165 D HN 0.085 nan 8.370 nan 0.000 0.469 166 R N 3.123 123.634 120.500 0.018 0.000 2.073 166 R HA -0.050 4.327 4.340 0.062 0.000 0.229 166 R C 1.586 177.885 176.300 -0.000 0.000 1.120 166 R CA 0.946 57.051 56.100 0.008 0.000 0.967 166 R CB -0.040 30.265 30.300 0.009 0.000 0.862 166 R HN 0.570 nan 8.270 nan 0.000 0.436 167 I N 1.430 122.000 120.570 0.000 0.000 2.252 167 I HA -0.233 3.974 4.170 0.062 0.000 0.245 167 I C 1.982 178.093 176.117 -0.010 0.000 1.102 167 I CA 1.481 62.778 61.300 -0.004 0.000 1.385 167 I CB -0.968 37.030 38.000 -0.003 0.000 1.064 167 I HN 0.179 nan 8.210 nan 0.000 0.414 168 K N 0.789 121.181 120.400 -0.013 0.000 2.097 168 K HA -0.077 4.280 4.320 0.062 0.000 0.205 168 K C 2.188 178.770 176.600 -0.031 0.000 1.050 168 K CA 1.316 57.589 56.287 -0.023 0.000 0.938 168 K CB -0.453 32.029 32.500 -0.030 0.000 0.718 168 K HN 0.407 nan 8.250 nan 0.000 0.442 169 G N 2.169 110.951 108.800 -0.029 0.000 2.440 169 G HA2 -0.256 3.742 3.960 0.062 0.000 0.218 169 G HA3 -0.256 3.742 3.960 0.062 0.000 0.218 169 G C 1.484 176.366 174.900 -0.029 0.000 1.154 169 G CA 0.590 45.668 45.100 -0.037 0.000 0.767 169 G HN 0.172 nan 8.290 nan 0.000 0.552 170 L N 1.391 122.603 121.223 -0.019 0.000 1.976 170 L HA -0.018 4.359 4.340 0.062 0.000 0.209 170 L C 2.284 179.145 176.870 -0.014 0.000 1.071 170 L CA 2.123 56.955 54.840 -0.014 0.000 0.746 170 L CB -0.923 41.131 42.059 -0.009 0.000 0.890 170 L HN 0.102 nan 8.230 nan 0.000 0.432 171 N N -0.344 118.348 118.700 -0.015 0.000 2.120 171 N HA -0.145 4.632 4.740 0.062 0.000 0.188 171 N C 1.903 177.404 175.510 -0.016 0.000 1.024 171 N CA 1.792 54.834 53.050 -0.014 0.000 0.852 171 N CB -0.590 37.889 38.487 -0.014 0.000 1.003 171 N HN 0.322 nan 8.380 nan 0.000 0.424 172 V N 1.472 121.373 119.914 -0.022 0.000 2.343 172 V HA -0.205 3.953 4.120 0.062 0.000 0.247 172 V C 2.414 178.498 176.094 -0.016 0.000 1.051 172 V CA 1.413 63.699 62.300 -0.023 0.000 1.036 172 V CB -0.446 31.353 31.823 -0.039 0.000 0.654 172 V HN 0.197 nan 8.190 nan 0.000 0.451 173 M N -0.162 119.426 119.600 -0.020 0.000 2.117 173 M HA -0.201 4.316 4.480 0.062 0.000 0.262 173 M C 2.158 178.457 176.300 -0.002 0.000 1.065 173 M CA 1.867 57.160 55.300 -0.013 0.000 1.114 173 M CB -0.618 31.971 32.600 -0.018 0.000 1.361 173 M HN 0.301 nan 8.290 nan 0.000 0.408 174 Q N -0.331 119.466 119.800 -0.005 0.000 2.061 174 Q HA -0.246 4.131 4.340 0.062 0.000 0.204 174 Q C 1.984 177.982 176.000 -0.002 0.000 0.984 174 Q CA 2.217 58.018 55.803 -0.003 0.000 0.846 174 Q CB -0.299 28.436 28.738 -0.006 0.000 0.902 174 Q HN 0.639 nan 8.270 nan 0.000 0.421 175 N N -0.106 118.592 118.700 -0.003 0.000 2.120 175 N HA -0.143 4.634 4.740 0.062 0.000 0.188 175 N C 1.521 177.035 175.510 0.007 0.000 1.024 175 N CA 1.344 54.392 53.050 -0.003 0.000 0.852 175 N CB -0.210 38.274 38.487 -0.005 0.000 1.003 175 N HN 0.268 nan 8.380 nan 0.000 0.424 176 L N -0.068 121.173 121.223 0.030 0.000 2.156 176 L HA -0.040 4.337 4.340 0.062 0.000 0.208 176 L C 2.411 179.334 176.870 0.089 0.000 1.095 176 L CA 0.402 55.295 54.840 0.088 0.000 0.770 176 L CB -0.359 41.753 42.059 0.089 0.000 0.914 176 L HN 0.233 nan 8.230 nan 0.000 0.439 177 L N -0.023 121.226 121.223 0.044 0.000 2.017 177 L HA -0.238 4.139 4.340 0.062 0.000 0.208 177 L C 2.919 179.799 176.870 0.016 0.000 1.073 177 L CA 2.226 57.087 54.840 0.035 0.000 0.745 177 L CB -0.449 41.620 42.059 0.016 0.000 0.894 177 L HN 0.485 nan 8.230 nan 0.000 0.432 178 T N -3.160 111.391 114.554 -0.006 0.000 2.821 178 T HA -0.105 4.282 4.350 0.062 0.000 0.267 178 T C 1.757 176.419 174.700 -0.064 0.000 1.046 178 T CA 0.936 63.020 62.100 -0.026 0.000 1.139 178 T CB -0.306 68.547 68.868 -0.026 0.000 0.871 178 T HN 0.336 nan 8.240 nan 0.000 0.454 179 A N 1.014 123.771 122.820 -0.105 0.000 2.014 179 A HA 0.064 4.421 4.320 0.062 0.000 0.218 179 A C 1.124 178.433 177.584 -0.460 0.000 1.163 179 A CA 0.587 52.462 52.037 -0.271 0.000 0.652 179 A CB -0.304 18.509 19.000 -0.311 0.000 0.808 179 A HN 0.755 nan 8.150 nan 0.000 0.449 180 H N -1.124 117.944 119.070 -0.002 0.000 2.488 180 H HA 0.203 4.796 4.556 0.063 0.000 0.237 180 H C -2.291 173.036 175.328 -0.002 0.000 1.395 180 H CA -1.337 54.711 56.048 0.000 0.000 1.491 180 H CB 0.920 30.683 29.762 0.002 0.000 1.567 180 H HN 0.320 nan 8.280 nan 0.000 0.508 181 P HA -0.063 nan 4.420 nan 0.000 0.236 181 P C 0.730 178.056 177.300 0.044 0.000 1.177 181 P CA 0.648 63.774 63.100 0.043 0.000 0.773 181 P CB 0.401 32.111 31.700 0.017 0.000 0.878 182 D N -0.115 120.320 120.400 0.059 0.000 2.319 182 D HA -0.015 4.663 4.640 0.062 0.000 0.230 182 D C 0.585 176.905 176.300 0.034 0.000 1.094 182 D CA -0.466 53.560 54.000 0.043 0.000 0.856 182 D CB -0.801 40.028 40.800 0.048 0.000 0.915 182 D HN -0.006 nan 8.370 nan 0.000 0.517 183 V N 0.719 120.655 119.914 0.036 0.000 2.585 183 V HA -0.050 4.107 4.120 0.062 0.000 0.296 183 V C 0.840 176.929 176.094 -0.008 0.000 1.035 183 V CA 0.436 62.741 62.300 0.008 0.000 1.084 183 V CB 1.157 32.988 31.823 0.013 0.000 0.953 183 V HN 0.072 nan 8.190 nan 0.000 0.483 184 Q N 4.773 124.555 119.800 -0.030 0.000 2.396 184 Q HA 0.509 4.886 4.340 0.062 0.000 0.220 184 Q C 0.287 176.255 176.000 -0.053 0.000 0.900 184 Q CA 0.738 56.519 55.803 -0.038 0.000 0.925 184 Q CB 1.067 29.779 28.738 -0.044 0.000 1.065 184 Q HN 0.926 nan 8.270 nan 0.000 0.535 185 A N 0.035 122.812 122.820 -0.070 0.000 2.604 185 A HA 0.639 4.997 4.320 0.062 0.000 0.295 185 A C -1.460 176.095 177.584 -0.049 0.000 1.067 185 A CA -0.550 51.447 52.037 -0.066 0.000 0.683 185 A CB 1.682 20.614 19.000 -0.114 0.000 1.281 185 A HN -0.032 nan 8.150 nan 0.000 0.407 186 V N 1.279 121.184 119.914 -0.015 0.000 2.604 186 V HA 0.642 4.799 4.120 0.062 0.000 0.305 186 V C -1.192 174.925 176.094 0.038 0.000 1.043 186 V CA -0.392 61.898 62.300 -0.016 0.000 0.888 186 V CB 1.654 33.461 31.823 -0.027 0.000 0.995 186 V HN 0.893 nan 8.190 nan 0.000 0.429 187 F N 4.509 124.330 119.950 -0.216 0.000 2.427 187 F HA 0.830 5.389 4.527 0.054 0.000 0.348 187 F C 0.104 175.768 175.800 -0.227 0.000 1.125 187 F CA -1.140 56.699 58.000 -0.268 0.000 0.989 187 F CB 0.962 39.589 39.000 -0.621 0.000 1.165 187 F HN 0.577 nan 8.300 nan 0.000 0.442 188 A N 5.527 127.990 122.820 -0.595 0.000 2.304 188 A HA 0.387 4.744 4.320 0.062 0.000 0.323 188 A C 0.386 177.470 177.584 -0.833 0.000 1.195 188 A CA -0.570 51.112 52.037 -0.590 0.000 0.826 188 A CB 0.794 19.657 19.000 -0.228 0.000 1.184 188 A HN 0.879 nan 8.150 nan 0.000 0.496 189 Q N 0.847 120.221 119.800 -0.711 0.000 2.515 189 Q HA -0.031 4.346 4.340 0.062 0.000 0.214 189 Q C 0.016 176.024 176.000 0.014 0.000 0.971 189 Q CA 0.521 56.067 55.803 -0.427 0.000 0.952 189 Q CB -0.181 28.390 28.738 -0.279 0.000 0.999 189 Q HN 0.791 nan 8.270 nan 0.000 0.524 190 N N -1.870 116.873 118.700 0.072 0.000 2.859 190 N HA 0.009 4.786 4.740 0.062 0.000 0.250 190 N C -0.664 174.902 175.510 0.093 0.000 1.341 190 N CA -0.488 52.649 53.050 0.144 0.000 0.881 190 N CB 0.717 39.282 38.487 0.129 0.000 1.516 190 N HN -0.324 nan 8.380 nan 0.000 0.503 191 D N 0.325 120.777 120.400 0.088 0.000 2.144 191 D HA -0.112 4.565 4.640 0.062 0.000 0.199 191 D C 1.030 177.351 176.300 0.035 0.000 0.984 191 D CA 1.195 55.228 54.000 0.056 0.000 0.834 191 D CB 0.271 41.097 40.800 0.044 0.000 0.955 191 D HN 0.552 nan 8.370 nan 0.000 0.465 192 E N 0.569 120.791 120.200 0.036 0.000 2.033 192 E HA -0.157 4.230 4.350 0.062 0.000 0.199 192 E C 2.289 178.902 176.600 0.022 0.000 1.011 192 E CA 0.787 57.205 56.400 0.030 0.000 0.815 192 E CB -0.392 29.332 29.700 0.039 0.000 0.755 192 E HN 0.396 nan 8.360 nan 0.000 0.451 193 M N 0.117 119.733 119.600 0.027 0.000 2.117 193 M HA -0.155 4.362 4.480 0.062 0.000 0.262 193 M C 2.410 178.694 176.300 -0.026 0.000 1.065 193 M CA 1.587 56.879 55.300 -0.012 0.000 1.114 193 M CB -0.381 32.192 32.600 -0.044 0.000 1.361 193 M HN 0.074 nan 8.290 nan 0.000 0.408 194 A N 0.700 123.509 122.820 -0.018 0.000 1.883 194 A HA -0.150 4.207 4.320 0.062 0.000 0.217 194 A C 2.101 179.686 177.584 0.001 0.000 1.186 194 A CA 1.526 53.557 52.037 -0.010 0.000 0.624 194 A CB -0.973 18.037 19.000 0.017 0.000 0.822 194 A HN 0.453 nan 8.150 nan 0.000 0.444 195 L N -0.728 120.500 121.223 0.008 0.000 2.017 195 L HA -0.114 4.263 4.340 0.062 0.000 0.208 195 L C 2.884 179.756 176.870 0.003 0.000 1.073 195 L CA 1.115 55.960 54.840 0.008 0.000 0.745 195 L CB -0.932 41.134 42.059 0.011 0.000 0.894 195 L HN 0.486 nan 8.230 nan 0.000 0.432 196 G N -0.263 108.536 108.800 -0.001 0.000 2.446 196 G HA2 -0.304 3.694 3.960 0.062 0.000 0.217 196 G HA3 -0.304 3.694 3.960 0.062 0.000 0.217 196 G C 1.756 176.650 174.900 -0.009 0.000 1.168 196 G CA 0.918 46.015 45.100 -0.005 0.000 0.771 196 G HN 0.477 nan 8.290 nan 0.000 0.551 197 A N 0.254 123.065 122.820 -0.015 0.000 1.933 197 A HA 0.128 4.486 4.320 0.062 0.000 0.218 197 A C 2.436 180.016 177.584 -0.007 0.000 1.175 197 A CA 1.187 53.214 52.037 -0.017 0.000 0.628 197 A CB -0.356 18.627 19.000 -0.028 0.000 0.814 197 A HN 0.370 nan 8.150 nan 0.000 0.444 198 L N -1.133 120.089 121.223 -0.001 0.000 2.017 198 L HA -0.196 4.181 4.340 0.062 0.000 0.208 198 L C 2.834 179.706 176.870 0.003 0.000 1.073 198 L CA 1.679 56.522 54.840 0.005 0.000 0.745 198 L CB -0.393 41.672 42.059 0.009 0.000 0.894 198 L HN 0.383 nan 8.230 nan 0.000 0.432 199 R N 0.757 121.258 120.500 0.002 0.000 2.083 199 R HA -0.159 4.218 4.340 0.062 0.000 0.237 199 R C 2.121 178.421 176.300 -0.000 0.000 1.137 199 R CA 2.042 58.143 56.100 0.001 0.000 0.951 199 R CB -1.009 29.291 30.300 0.001 0.000 0.851 199 R HN 0.338 nan 8.270 nan 0.000 0.434 200 A N 0.457 123.276 122.820 -0.002 0.000 1.883 200 A HA -0.125 4.232 4.320 0.062 0.000 0.217 200 A C 2.450 180.033 177.584 -0.001 0.000 1.186 200 A CA 1.743 53.778 52.037 -0.003 0.000 0.624 200 A CB -0.714 18.283 19.000 -0.005 0.000 0.822 200 A HN 0.358 nan 8.150 nan 0.000 0.444 201 L N -0.906 120.317 121.223 0.000 0.000 2.093 201 L HA -0.231 4.147 4.340 0.062 0.000 0.208 201 L C 2.844 179.715 176.870 0.003 0.000 1.085 201 L CA 1.775 56.617 54.840 0.002 0.000 0.755 201 L CB -0.448 41.613 42.059 0.003 0.000 0.904 201 L HN 0.655 nan 8.230 nan 0.000 0.435 202 Q N -0.302 119.500 119.800 0.003 0.000 2.050 202 Q HA -0.211 4.167 4.340 0.062 0.000 0.202 202 Q C 1.988 177.989 176.000 0.002 0.000 0.980 202 Q CA 2.460 58.265 55.803 0.003 0.000 0.840 202 Q CB -0.219 28.522 28.738 0.004 0.000 0.898 202 Q HN 0.335 nan 8.270 nan 0.000 0.424 203 T N 0.051 114.606 114.554 0.001 0.000 2.833 203 T HA -0.061 4.327 4.350 0.062 0.000 0.269 203 T C 1.482 176.182 174.700 0.000 0.000 1.054 203 T CA 1.191 63.291 62.100 0.001 0.000 1.135 203 T CB -0.283 68.584 68.868 -0.000 0.000 0.869 203 T HN 0.476 nan 8.240 nan 0.000 0.466 204 A N 0.192 123.012 122.820 0.001 0.000 2.275 204 A HA 0.551 4.908 4.320 0.062 0.000 0.212 204 A C 1.678 179.263 177.584 0.001 0.000 1.201 204 A CA 0.568 52.605 52.037 0.001 0.000 0.843 204 A CB -0.494 18.506 19.000 0.001 0.000 0.873 204 A HN 0.680 nan 8.150 nan 0.000 0.492 205 G N -0.216 108.586 108.800 0.002 0.000 2.212 205 G HA2 -0.200 3.797 3.960 0.062 0.000 0.255 205 G HA3 -0.200 3.797 3.960 0.062 0.000 0.255 205 G C -0.015 174.887 174.900 0.003 0.000 1.062 205 G CA 0.338 45.439 45.100 0.002 0.000 0.815 205 G HN 0.305 nan 8.290 nan 0.000 0.497 206 K N 0.732 121.134 120.400 0.003 0.000 2.762 206 K HA 0.353 4.710 4.320 0.062 0.000 0.180 206 K C 0.955 177.558 176.600 0.004 0.000 1.067 206 K CA 0.161 56.450 56.287 0.004 0.000 0.973 206 K CB 0.729 33.232 32.500 0.004 0.000 1.290 206 K HN 0.286 nan 8.250 nan 0.000 0.604 207 S N -0.140 115.563 115.700 0.005 0.000 2.577 207 S HA -0.040 4.467 4.470 0.062 0.000 0.219 207 S C 0.983 175.587 174.600 0.006 0.000 0.962 207 S CA -0.181 58.023 58.200 0.007 0.000 0.921 207 S CB 0.006 63.210 63.200 0.008 0.000 0.789 207 S HN 0.487 nan 8.310 nan 0.000 0.497 208 D N 1.051 121.453 120.400 0.003 0.000 2.348 208 D HA 0.004 4.682 4.640 0.062 0.000 0.211 208 D C 0.152 176.450 176.300 -0.003 0.000 0.998 208 D CA 0.152 54.152 54.000 0.001 0.000 0.873 208 D CB 0.005 40.805 40.800 -0.000 0.000 0.925 208 D HN 0.206 nan 8.370 nan 0.000 0.524 209 V N 3.498 123.411 119.914 -0.002 0.000 2.389 209 V HA 0.088 4.246 4.120 0.062 0.000 0.264 209 V C 0.763 176.857 176.094 -0.001 0.000 1.049 209 V CA -0.577 61.720 62.300 -0.006 0.000 0.932 209 V CB 0.758 32.578 31.823 -0.004 0.000 1.011 209 V HN 0.241 nan 8.190 nan 0.000 0.475 210 M N 6.572 126.169 119.600 -0.006 0.000 2.245 210 M HA 0.513 5.030 4.480 0.062 0.000 0.344 210 M C -1.162 175.154 176.300 0.027 0.000 1.170 210 M CA 0.492 55.798 55.300 0.011 0.000 1.135 210 M CB 1.085 33.682 32.600 -0.005 0.000 1.574 210 M HN 0.320 nan 8.290 nan 0.000 0.452 211 V N 4.939 124.884 119.914 0.053 0.000 2.540 211 V HA 0.564 4.721 4.120 0.062 0.000 0.302 211 V C -0.505 175.658 176.094 0.115 0.000 1.035 211 V CA -0.783 61.555 62.300 0.063 0.000 0.873 211 V CB 1.809 33.656 31.823 0.039 0.000 0.992 211 V HN 0.801 nan 8.190 nan 0.000 0.428 212 V N 3.946 123.959 119.914 0.165 0.000 2.409 212 V HA 0.759 4.916 4.120 0.062 0.000 0.291 212 V C 0.716 176.968 176.094 0.263 0.000 1.020 212 V CA 0.059 62.505 62.300 0.242 0.000 0.848 212 V CB 1.502 33.522 31.823 0.328 0.000 0.990 212 V HN 0.983 nan 8.190 nan 0.000 0.430 213 G N 2.817 111.736 108.800 0.197 0.000 2.641 213 G HA2 0.714 4.711 3.960 0.062 0.000 0.239 213 G HA3 0.714 4.711 3.960 0.062 0.000 0.239 213 G C -1.445 173.648 174.900 0.322 0.000 1.402 213 G CA -0.342 44.866 45.100 0.180 0.000 1.046 213 G HN 0.484 nan 8.290 nan 0.000 0.565 214 F N -1.409 118.597 119.950 0.093 0.000 2.669 214 F HA 0.447 4.993 4.527 0.032 0.000 0.315 214 F C -0.455 175.370 175.800 0.042 0.000 1.109 214 F CA -0.584 57.485 58.000 0.115 0.000 1.028 214 F CB 2.053 41.163 39.000 0.183 0.000 1.287 214 F HN 0.548 nan 8.300 nan 0.000 0.452 215 D N 2.479 122.978 120.400 0.166 0.000 1.836 215 D HA -0.042 4.635 4.640 0.062 0.000 0.244 215 D C 0.974 177.287 176.300 0.021 0.000 0.698 215 D CA 1.373 55.464 54.000 0.151 0.000 1.037 215 D CB -1.173 39.692 40.800 0.109 0.000 1.478 215 D HN 1.511 nan 8.370 nan 0.000 0.762 216 G N 1.324 110.117 108.800 -0.013 0.000 2.225 216 G HA2 -0.208 3.789 3.960 0.062 0.000 0.264 216 G HA3 -0.208 3.789 3.960 0.062 0.000 0.264 216 G C 0.395 175.295 174.900 0.000 0.000 1.060 216 G CA 1.543 46.629 45.100 -0.024 0.000 0.833 216 G HN 0.965 nan 8.290 nan 0.000 0.498 217 T N -2.432 112.126 114.554 0.007 0.000 2.802 217 T HA 0.513 4.900 4.350 0.062 0.000 0.305 217 T C -0.407 174.296 174.700 0.005 0.000 1.053 217 T CA -0.546 61.558 62.100 0.007 0.000 1.058 217 T CB 1.541 70.410 68.868 0.002 0.000 0.988 217 T HN -0.030 nan 8.240 nan 0.000 0.539 218 P HA -0.106 nan 4.420 nan 0.000 0.214 218 P C 1.205 178.508 177.300 0.005 0.000 1.163 218 P CA 1.141 64.244 63.100 0.005 0.000 0.889 218 P CB -0.016 31.689 31.700 0.008 0.000 0.790 219 D N -1.107 119.296 120.400 0.006 0.000 2.117 219 D HA -0.087 4.590 4.640 0.062 0.000 0.197 219 D C 2.241 178.546 176.300 0.008 0.000 0.987 219 D CA 1.663 55.667 54.000 0.007 0.000 0.829 219 D CB -1.029 39.775 40.800 0.007 0.000 0.961 219 D HN 0.153 nan 8.370 nan 0.000 0.460 220 G N 0.851 109.656 108.800 0.009 0.000 2.433 220 G HA2 -0.256 3.741 3.960 0.062 0.000 0.216 220 G HA3 -0.256 3.741 3.960 0.062 0.000 0.216 220 G C 1.536 176.440 174.900 0.005 0.000 1.186 220 G CA 0.515 45.622 45.100 0.012 0.000 0.779 220 G HN 0.279 nan 8.290 nan 0.000 0.543 221 E N 0.165 120.364 120.200 -0.002 0.000 2.110 221 E HA -0.127 4.260 4.350 0.062 0.000 0.193 221 E C 2.353 178.950 176.600 -0.004 0.000 0.988 221 E CA 1.009 57.404 56.400 -0.009 0.000 0.804 221 E CB -0.091 29.601 29.700 -0.014 0.000 0.745 221 E HN 0.518 nan 8.360 nan 0.000 0.458 222 K N 1.141 121.541 120.400 0.000 0.000 2.032 222 K HA -0.175 4.182 4.320 0.062 0.000 0.209 222 K C 2.160 178.763 176.600 0.005 0.000 1.048 222 K CA 1.400 57.689 56.287 0.002 0.000 0.927 222 K CB -0.171 32.331 32.500 0.004 0.000 0.712 222 K HN 0.070 nan 8.250 nan 0.000 0.441 223 A N 0.883 123.708 122.820 0.008 0.000 1.978 223 A HA -0.095 4.262 4.320 0.062 0.000 0.220 223 A C 2.244 179.836 177.584 0.014 0.000 1.170 223 A CA 1.675 53.719 52.037 0.012 0.000 0.636 223 A CB -0.541 18.468 19.000 0.015 0.000 0.810 223 A HN 0.210 nan 8.150 nan 0.000 0.448 224 V N 0.979 120.899 119.914 0.010 0.000 2.358 224 V HA -0.226 3.932 4.120 0.062 0.000 0.246 224 V C 2.174 178.273 176.094 0.008 0.000 1.047 224 V CA 1.986 64.293 62.300 0.010 0.000 1.035 224 V CB -0.923 30.897 31.823 -0.004 0.000 0.658 224 V HN 0.564 nan 8.190 nan 0.000 0.452 225 N N 0.530 119.231 118.700 0.003 0.000 2.223 225 N HA -0.148 4.629 4.740 0.062 0.000 0.185 225 N C 1.380 176.894 175.510 0.007 0.000 1.016 225 N CA 1.448 54.500 53.050 0.003 0.000 0.863 225 N CB -0.419 38.068 38.487 -0.001 0.000 0.983 225 N HN 0.479 nan 8.380 nan 0.000 0.429 226 D N -0.251 120.154 120.400 0.009 0.000 2.348 226 D HA 0.058 4.735 4.640 0.062 0.000 0.216 226 D C 1.219 177.527 176.300 0.013 0.000 0.970 226 D CA 0.755 54.761 54.000 0.010 0.000 0.889 226 D CB -0.148 40.658 40.800 0.009 0.000 0.912 226 D HN 0.378 nan 8.370 nan 0.000 0.524 227 G N 0.806 109.616 108.800 0.018 0.000 2.132 227 G HA2 -0.356 3.641 3.960 0.062 0.000 0.234 227 G HA3 -0.356 3.641 3.960 0.062 0.000 0.234 227 G C 1.107 176.022 174.900 0.025 0.000 0.989 227 G CA 0.658 45.772 45.100 0.023 0.000 0.676 227 G HN 0.336 nan 8.290 nan 0.000 0.522 228 K N -0.880 119.534 120.400 0.023 0.000 2.108 228 K HA 0.393 4.750 4.320 0.062 0.000 0.204 228 K C 1.273 177.892 176.600 0.031 0.000 1.036 228 K CA 0.240 56.541 56.287 0.023 0.000 0.965 228 K CB 0.203 32.714 32.500 0.018 0.000 0.804 228 K HN 0.304 nan 8.250 nan 0.000 0.454 229 L N 1.432 122.676 121.223 0.034 0.000 2.313 229 L HA 0.135 4.512 4.340 0.062 0.000 0.282 229 L C 0.925 177.835 176.870 0.066 0.000 1.092 229 L CA -0.348 54.520 54.840 0.047 0.000 0.831 229 L CB 1.387 43.470 42.059 0.039 0.000 1.159 229 L HN 0.299 nan 8.230 nan 0.000 0.442 230 A N 4.340 127.219 122.820 0.099 0.000 1.933 230 A HA 0.253 4.610 4.320 0.062 0.000 0.218 230 A C 0.849 178.540 177.584 0.178 0.000 1.175 230 A CA 1.527 53.663 52.037 0.164 0.000 0.628 230 A CB -0.122 19.001 19.000 0.205 0.000 0.814 230 A HN 0.841 nan 8.150 nan 0.000 0.444 231 A N -3.815 119.075 122.820 0.115 0.000 2.515 231 A HA 0.622 4.979 4.320 0.062 0.000 0.292 231 A C -0.451 177.142 177.584 0.015 0.000 1.065 231 A CA 0.364 52.399 52.037 -0.004 0.000 0.641 231 A CB 0.168 19.073 19.000 -0.158 0.000 1.306 231 A HN 0.715 nan 8.150 nan 0.000 0.441 232 T N -0.258 114.267 114.554 -0.048 0.000 2.821 232 T HA 0.586 4.973 4.350 0.062 0.000 0.306 232 T C -1.790 172.828 174.700 -0.136 0.000 1.313 232 T CA -0.414 61.664 62.100 -0.036 0.000 1.012 232 T CB 0.966 69.821 68.868 -0.021 0.000 1.298 232 T HN 0.757 nan 8.240 nan 0.000 0.502 233 I N 3.107 123.531 120.570 -0.244 0.000 2.354 233 I HA 0.547 4.755 4.170 0.062 0.000 0.286 233 I C 0.584 176.446 176.117 -0.426 0.000 1.007 233 I CA -0.893 60.132 61.300 -0.459 0.000 1.167 233 I CB 0.403 37.816 38.000 -0.978 0.000 1.320 233 I HN 0.773 nan 8.210 nan 0.000 0.458 234 A N 7.248 129.922 122.820 -0.243 0.000 2.301 234 A HA 0.548 4.905 4.320 0.062 0.000 0.298 234 A C 0.284 177.802 177.584 -0.109 0.000 1.185 234 A CA -0.510 51.442 52.037 -0.141 0.000 0.830 234 A CB 0.641 19.587 19.000 -0.089 0.000 1.112 234 A HN 0.722 nan 8.150 nan 0.000 0.508 235 Q N 0.673 120.462 119.800 -0.019 0.000 2.317 235 Q HA 0.481 4.859 4.340 0.062 0.000 0.229 235 Q C -0.992 175.000 176.000 -0.014 0.000 0.984 235 Q CA -0.211 55.621 55.803 0.048 0.000 0.911 235 Q CB 0.990 29.868 28.738 0.233 0.000 1.217 235 Q HN 0.668 nan 8.270 nan 0.000 0.501 236 L N 2.287 123.479 121.223 -0.051 0.000 2.502 236 L HA 0.248 4.625 4.340 0.062 0.000 0.247 236 L C -1.794 174.945 176.870 -0.218 0.000 1.180 236 L CA -1.546 53.220 54.840 -0.122 0.000 0.956 236 L CB 0.860 42.870 42.059 -0.081 0.000 1.282 236 L HN 0.414 nan 8.230 nan 0.000 0.470 237 P HA -0.218 nan 4.420 nan 0.000 0.216 237 P C 1.034 178.096 177.300 -0.396 0.000 1.150 237 P CA 1.431 64.100 63.100 -0.719 0.000 0.837 237 P CB 0.196 30.964 31.700 -1.553 0.000 0.786 238 D N -0.011 120.218 120.400 -0.286 0.000 2.144 238 D HA -0.220 4.457 4.640 0.062 0.000 0.199 238 D C 1.771 177.994 176.300 -0.129 0.000 0.984 238 D CA 1.105 55.000 54.000 -0.174 0.000 0.834 238 D CB -0.599 40.121 40.800 -0.133 0.000 0.955 238 D HN 0.173 nan 8.370 nan 0.000 0.465 239 Q N 0.205 119.932 119.800 -0.121 0.000 2.167 239 Q HA -0.035 4.342 4.340 0.062 0.000 0.202 239 Q C 2.703 178.655 176.000 -0.080 0.000 0.970 239 Q CA 0.539 56.291 55.803 -0.086 0.000 0.855 239 Q CB 0.061 28.758 28.738 -0.068 0.000 0.911 239 Q HN 0.525 nan 8.270 nan 0.000 0.438 240 I N -0.093 120.420 120.570 -0.095 0.000 2.179 240 I HA -0.211 3.996 4.170 0.062 0.000 0.242 240 I C 2.358 178.440 176.117 -0.059 0.000 1.088 240 I CA 1.282 62.542 61.300 -0.066 0.000 1.357 240 I CB -0.630 37.338 38.000 -0.053 0.000 1.051 240 I HN 0.210 nan 8.210 nan 0.000 0.409 241 G N 0.399 109.157 108.800 -0.071 0.000 2.418 241 G HA2 -0.224 3.773 3.960 0.062 0.000 0.217 241 G HA3 -0.224 3.773 3.960 0.062 0.000 0.217 241 G C 1.863 176.730 174.900 -0.054 0.000 1.158 241 G CA 0.850 45.920 45.100 -0.049 0.000 0.771 241 G HN 0.489 nan 8.290 nan 0.000 0.545 242 A N 0.834 123.617 122.820 -0.063 0.000 1.858 242 A HA -0.033 4.324 4.320 0.062 0.000 0.216 242 A C 2.238 179.778 177.584 -0.074 0.000 1.190 242 A CA 2.405 54.406 52.037 -0.060 0.000 0.617 242 A CB -0.449 18.517 19.000 -0.057 0.000 0.827 242 A HN 0.328 nan 8.150 nan 0.000 0.443 243 K N -0.035 120.315 120.400 -0.083 0.000 2.103 243 K HA -0.062 4.295 4.320 0.062 0.000 0.207 243 K C 1.878 178.402 176.600 -0.127 0.000 1.048 243 K CA 1.655 57.871 56.287 -0.119 0.000 0.930 243 K CB -0.954 31.484 32.500 -0.104 0.000 0.716 243 K HN 0.356 nan 8.250 nan 0.000 0.444 244 G N -0.210 108.541 108.800 -0.082 0.000 2.421 244 G HA2 -0.215 3.783 3.960 0.062 0.000 0.216 244 G HA3 -0.215 3.783 3.960 0.062 0.000 0.216 244 G C 1.552 176.400 174.900 -0.087 0.000 1.171 244 G CA 1.059 46.120 45.100 -0.065 0.000 0.775 244 G HN 0.199 nan 8.290 nan 0.000 0.543 245 V N 0.715 120.575 119.914 -0.090 0.000 2.343 245 V HA -0.171 3.986 4.120 0.062 0.000 0.247 245 V C 2.658 178.676 176.094 -0.127 0.000 1.051 245 V CA 2.184 64.413 62.300 -0.118 0.000 1.036 245 V CB -0.286 31.484 31.823 -0.088 0.000 0.654 245 V HN 0.513 nan 8.190 nan 0.000 0.451 246 E N -0.023 120.114 120.200 -0.104 0.000 2.110 246 E HA -0.208 4.179 4.350 0.062 0.000 0.193 246 E C 2.201 178.725 176.600 -0.126 0.000 0.988 246 E CA 1.838 58.179 56.400 -0.098 0.000 0.804 246 E CB -0.055 29.579 29.700 -0.110 0.000 0.745 246 E HN 0.630 nan 8.360 nan 0.000 0.458 247 T N 0.663 115.116 114.554 -0.167 0.000 2.821 247 T HA -0.056 4.331 4.350 0.062 0.000 0.267 247 T C 1.868 176.525 174.700 -0.071 0.000 1.046 247 T CA 1.129 63.141 62.100 -0.146 0.000 1.139 247 T CB -0.195 68.591 68.868 -0.138 0.000 0.871 247 T HN 0.291 nan 8.240 nan 0.000 0.454 248 A N 1.807 124.568 122.820 -0.097 0.000 1.902 248 A HA -0.172 4.185 4.320 0.062 0.000 0.217 248 A C 2.087 179.599 177.584 -0.119 0.000 1.181 248 A CA 2.125 54.093 52.037 -0.115 0.000 0.623 248 A CB -0.911 17.978 19.000 -0.185 0.000 0.818 248 A HN 0.525 nan 8.150 nan 0.000 0.443 249 D N -0.732 119.590 120.400 -0.130 0.000 2.104 249 D HA -0.183 4.494 4.640 0.062 0.000 0.194 249 D C 1.903 178.231 176.300 0.047 0.000 0.994 249 D CA 1.848 55.850 54.000 0.003 0.000 0.830 249 D CB -0.125 40.735 40.800 0.100 0.000 0.959 249 D HN 0.409 nan 8.370 nan 0.000 0.452 250 K N -0.558 119.847 120.400 0.009 0.000 2.097 250 K HA -0.062 4.295 4.320 0.062 0.000 0.206 250 K C 2.118 178.737 176.600 0.032 0.000 1.049 250 K CA 0.836 57.136 56.287 0.021 0.000 0.933 250 K CB -0.113 32.389 32.500 0.004 0.000 0.717 250 K HN 0.033 nan 8.250 nan 0.000 0.442 251 V N 1.345 121.273 119.914 0.024 0.000 2.343 251 V HA -0.241 3.916 4.120 0.062 0.000 0.247 251 V C 2.048 178.162 176.094 0.033 0.000 1.051 251 V CA 1.615 63.932 62.300 0.029 0.000 1.036 251 V CB -0.382 31.453 31.823 0.020 0.000 0.654 251 V HN 0.310 nan 8.190 nan 0.000 0.451 252 L N -0.625 120.622 121.223 0.039 0.000 2.275 252 L HA -0.117 4.260 4.340 0.062 0.000 0.215 252 L C 2.014 178.928 176.870 0.073 0.000 1.119 252 L CA 1.278 56.158 54.840 0.067 0.000 0.790 252 L CB -0.410 41.719 42.059 0.117 0.000 0.919 252 L HN 0.294 nan 8.230 nan 0.000 0.443 253 K N -0.016 120.424 120.400 0.066 0.000 2.469 253 K HA 0.168 4.525 4.320 0.062 0.000 0.201 253 K C 1.049 177.672 176.600 0.039 0.000 1.028 253 K CA 0.464 56.783 56.287 0.053 0.000 1.170 253 K CB 0.309 32.840 32.500 0.052 0.000 0.874 253 K HN 0.304 nan 8.250 nan 0.000 0.507 254 G N 1.557 110.379 108.800 0.037 0.000 2.143 254 G HA2 -0.240 3.757 3.960 0.062 0.000 0.248 254 G HA3 -0.240 3.757 3.960 0.062 0.000 0.248 254 G C -0.313 174.605 174.900 0.031 0.000 0.991 254 G CA -0.029 45.089 45.100 0.031 0.000 0.689 254 G HN 0.293 nan 8.290 nan 0.000 0.522 255 E N -0.159 120.063 120.200 0.036 0.000 2.283 255 E HA 0.468 4.856 4.350 0.062 0.000 0.271 255 E C 0.114 176.742 176.600 0.046 0.000 1.031 255 E CA -0.561 55.863 56.400 0.040 0.000 0.868 255 E CB 1.199 30.924 29.700 0.043 0.000 1.094 255 E HN 0.255 nan 8.360 nan 0.000 0.401 256 K N 1.054 121.483 120.400 0.048 0.000 2.211 256 K HA 0.237 4.595 4.320 0.062 0.000 0.275 256 K C -0.261 176.385 176.600 0.077 0.000 1.024 256 K CA -0.442 55.876 56.287 0.052 0.000 0.887 256 K CB 1.181 33.703 32.500 0.038 0.000 1.084 256 K HN 0.291 nan 8.250 nan 0.000 0.463 257 V N 0.284 120.256 119.914 0.097 0.000 2.834 257 V HA 0.378 4.535 4.120 0.062 0.000 0.313 257 V C -0.104 176.042 176.094 0.087 0.000 1.060 257 V CA -1.065 61.340 62.300 0.174 0.000 0.989 257 V CB 1.425 33.392 31.823 0.239 0.000 1.041 257 V HN 0.692 nan 8.190 nan 0.000 0.459 258 Q N 1.458 121.251 119.800 -0.012 0.000 2.492 258 Q HA 0.455 4.832 4.340 0.062 0.000 0.238 258 Q C 1.402 177.249 176.000 -0.254 0.000 1.045 258 Q CA 0.056 55.689 55.803 -0.283 0.000 0.934 258 Q CB 1.004 29.361 28.738 -0.635 0.000 1.276 258 Q HN 0.979 nan 8.270 nan 0.000 0.521 259 A N 1.882 124.596 122.820 -0.178 0.000 1.930 259 A HA -0.070 4.287 4.320 0.062 0.000 0.217 259 A C 0.394 177.933 177.584 -0.075 0.000 1.175 259 A CA 1.311 53.301 52.037 -0.078 0.000 0.627 259 A CB 0.234 19.209 19.000 -0.041 0.000 0.815 259 A HN 0.553 nan 8.150 nan 0.000 0.443 260 K N -2.049 118.233 120.400 -0.197 0.000 2.426 260 K HA 0.564 4.921 4.320 0.062 0.000 0.251 260 K C -1.957 174.438 176.600 -0.341 0.000 0.941 260 K CA -0.465 55.746 56.287 -0.127 0.000 0.808 260 K CB 1.929 34.424 32.500 -0.007 0.000 1.265 260 K HN 0.170 nan 8.250 nan 0.000 0.432 261 Y N 1.566 121.869 120.300 0.005 0.000 2.628 261 Y HA 0.249 4.822 4.550 0.038 0.000 0.354 261 Y C -2.354 173.539 175.900 -0.012 0.000 1.061 261 Y CA -2.383 55.714 58.100 -0.004 0.000 1.251 261 Y CB 0.896 39.347 38.460 -0.014 0.000 1.098 261 Y HN 0.358 nan 8.280 nan 0.000 0.626 262 P HA 0.009 nan 4.420 nan 0.000 0.262 262 P C -0.108 177.243 177.300 0.085 0.000 1.199 262 P CA 0.251 63.402 63.100 0.086 0.000 0.763 262 P CB 0.762 32.509 31.700 0.078 0.000 0.790 263 V N 3.902 123.856 119.914 0.066 0.000 2.649 263 V HA 0.079 4.236 4.120 0.062 0.000 0.292 263 V C 0.955 177.077 176.094 0.048 0.000 1.055 263 V CA -0.186 62.141 62.300 0.045 0.000 1.023 263 V CB 0.813 32.649 31.823 0.021 0.000 0.992 263 V HN 0.513 nan 8.190 nan 0.000 0.480 264 D N 2.608 123.026 120.400 0.030 0.000 2.361 264 D HA 0.411 5.089 4.640 0.062 0.000 0.239 264 D C -0.544 175.763 176.300 0.013 0.000 1.200 264 D CA 0.128 54.142 54.000 0.024 0.000 0.915 264 D CB 0.878 41.684 40.800 0.010 0.000 1.170 264 D HN 0.319 nan 8.370 nan 0.000 0.444 265 L N -0.866 120.357 121.223 0.000 0.000 2.491 265 L HA 0.621 4.998 4.340 0.062 0.000 0.254 265 L C -0.756 176.079 176.870 -0.060 0.000 1.048 265 L CA -1.191 53.629 54.840 -0.033 0.000 0.855 265 L CB 0.887 42.919 42.059 -0.044 0.000 1.466 265 L HN 0.345 nan 8.230 nan 0.000 0.409 266 K N 0.399 120.743 120.400 -0.092 0.000 2.318 266 K HA 0.790 5.147 4.320 0.062 0.000 0.249 266 K C -1.197 175.324 176.600 -0.132 0.000 0.942 266 K CA -0.771 55.459 56.287 -0.094 0.000 0.808 266 K CB 2.171 34.625 32.500 -0.077 0.000 1.189 266 K HN 0.635 nan 8.250 nan 0.000 0.428 267 L N 3.369 124.515 121.223 -0.128 0.000 2.361 267 L HA 0.313 4.690 4.340 0.062 0.000 0.278 267 L C -1.259 175.506 176.870 -0.175 0.000 1.113 267 L CA 0.004 54.741 54.840 -0.171 0.000 0.849 267 L CB 1.088 43.037 42.059 -0.184 0.000 1.155 267 L HN 0.559 nan 8.230 nan 0.000 0.452 268 V N 6.876 126.682 119.914 -0.181 0.000 2.328 268 V HA 0.503 4.660 4.120 0.062 0.000 0.278 268 V C 0.090 176.080 176.094 -0.173 0.000 1.021 268 V CA -0.247 61.966 62.300 -0.145 0.000 0.838 268 V CB 1.184 32.945 31.823 -0.104 0.000 0.999 268 V HN 0.722 nan 8.190 nan 0.000 0.447 269 V N 1.958 121.772 119.914 -0.166 0.000 3.158 269 V HA 0.638 4.795 4.120 0.062 0.000 0.315 269 V C -0.029 176.029 176.094 -0.059 0.000 1.148 269 V CA -1.310 60.901 62.300 -0.148 0.000 1.042 269 V CB 1.893 33.596 31.823 -0.200 0.000 1.101 269 V HN 0.670 nan 8.190 nan 0.000 0.448 270 K N 1.366 121.757 120.400 -0.015 0.000 2.378 270 K HA 0.412 4.769 4.320 0.062 0.000 0.288 270 K C -0.551 176.049 176.600 -0.000 0.000 1.057 270 K CA 0.439 56.726 56.287 0.000 0.000 0.971 270 K CB 0.081 32.593 32.500 0.020 0.000 0.975 270 K HN 0.871 nan 8.250 nan 0.000 0.475 271 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 271 Q HA 0.000 4.377 4.340 0.062 0.000 0.214 271 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 271 Q CB 0.000 28.739 28.738 0.003 0.000 1.108 271 Q HN 0.000 nan 8.270 nan 0.000 0.481