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 2q4h_1_B DATA FIRST_RESID 21 DATA SEQUENCE QSPELRKDPV TNRWVIFSPX XXXXXTDFKS XXXXXXXXXX XSCPFCIGRE DATA SEQUENCE QECAPELFRV PDHDPNWKLR VIENLYPALS RNLETQSXXX XXXXXRTIVG DATA SEQUENCE FGFHDVVIES PVHSIQLSDI DPVGIGDILI AYKKRINQIA QHDSINYIQV DATA SEQUENCE FKNQGASAGA SMSHSHSQMM ALPVVPPTVS SRLDGTKDYF EETGKCCLCE DATA SEQUENCE AKSKHFVIDE SSHFVSVAPF AATYPFEIWI IPKDHSSHFH HLDDVKAVDL DATA SEQUENCE GGLLKLMLQK IAKQLNDPPY NYMIHTSPLK VTESQLPYTH WFLQIVPQLS DATA SEQUENCE GVGGFEIGTG CYINPVFPED VAKVMREVSL 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.058 176.000 0.096 0.000 1.003 21 Q CA 0.000 55.845 55.803 0.070 0.000 1.022 21 Q CB 0.000 28.771 28.738 0.054 0.000 1.108 22 S N 2.663 118.408 115.700 0.075 0.000 2.481 22 S HA 0.261 2.837 4.470 -3.158 0.000 0.282 22 S C -2.062 172.644 174.600 0.177 0.000 1.243 22 S CA -0.905 57.349 58.200 0.089 0.000 1.078 22 S CB 0.316 63.543 63.200 0.046 0.000 0.916 22 S HN 0.237 nan 8.310 nan 0.000 0.495 23 P HA 0.216 nan 4.420 nan 0.000 0.271 23 P C -0.585 176.844 177.300 0.216 0.000 1.233 23 P CA -0.112 63.098 63.100 0.184 0.000 0.789 23 P CB 0.508 32.257 31.700 0.082 0.000 0.951 24 E N -0.059 120.300 120.200 0.266 0.000 2.378 24 E HA 0.365 2.820 4.350 -3.158 0.000 0.283 24 E C -1.463 175.328 176.600 0.318 0.000 0.979 24 E CA -0.665 55.905 56.400 0.283 0.000 0.795 24 E CB 1.133 31.068 29.700 0.392 0.000 1.221 24 E HN 0.160 nan 8.360 nan 0.000 0.428 25 L N 2.717 124.096 121.223 0.261 0.000 2.344 25 L HA 0.655 3.101 4.340 -3.158 0.000 0.272 25 L C -0.016 177.226 176.870 0.621 0.000 1.035 25 L CA -0.330 54.714 54.840 0.341 0.000 0.807 25 L CB 1.274 43.404 42.059 0.118 0.000 1.237 25 L HN 0.645 nan 8.230 nan 0.000 0.442 26 R N 0.979 121.955 120.500 0.792 0.000 2.643 26 R HA 0.475 2.921 4.340 -3.158 0.000 0.269 26 R C -1.086 175.388 176.300 0.291 0.000 1.037 26 R CA -0.824 55.685 56.100 0.682 0.000 0.894 26 R CB 3.333 33.839 30.300 0.344 0.000 1.238 26 R HN 0.523 nan 8.270 nan 0.000 0.459 27 K N 0.664 120.954 120.400 -0.184 0.000 2.378 27 K HA 0.413 2.838 4.320 -3.158 0.000 0.244 27 K C -1.554 174.996 176.600 -0.084 0.000 1.039 27 K CA -0.617 55.341 56.287 -0.548 0.000 0.863 27 K CB 2.103 33.640 32.500 -1.605 0.000 1.326 27 K HN 0.577 nan 8.250 nan 0.000 0.460 28 D N 0.135 120.464 120.400 -0.118 0.000 2.655 28 D HA 0.234 2.979 4.640 -3.158 0.000 0.229 28 D C -2.306 173.948 176.300 -0.076 0.000 1.229 28 D CA -1.761 52.228 54.000 -0.019 0.000 0.807 28 D CB 2.426 43.316 40.800 0.150 0.000 1.514 28 D HN 0.150 nan 8.370 nan 0.000 0.444 29 P HA 0.007 nan 4.420 nan 0.000 0.224 29 P C 1.607 178.888 177.300 -0.030 0.000 1.157 29 P CA 0.274 63.327 63.100 -0.079 0.000 0.799 29 P CB 0.572 32.169 31.700 -0.172 0.000 0.809 30 V N 0.259 120.162 119.914 -0.018 0.000 2.343 30 V HA -0.235 1.990 4.120 -3.158 0.000 0.247 30 V C 2.531 178.623 176.094 -0.004 0.000 1.051 30 V CA 2.780 65.061 62.300 -0.032 0.000 1.036 30 V CB -1.761 29.972 31.823 -0.149 0.000 0.654 30 V HN 0.319 nan 8.190 nan 0.000 0.451 31 T N -3.644 110.939 114.554 0.049 0.000 3.044 31 T HA 0.012 2.467 4.350 -3.158 0.000 0.255 31 T C 1.220 175.918 174.700 -0.004 0.000 1.073 31 T CA 0.723 62.845 62.100 0.036 0.000 1.125 31 T CB -0.332 68.585 68.868 0.080 0.000 0.908 31 T HN 0.386 nan 8.240 nan 0.000 0.480 32 N N 1.801 120.482 118.700 -0.032 0.000 2.725 32 N HA -0.193 2.652 4.740 -3.158 0.000 0.249 32 N C -0.262 175.202 175.510 -0.077 0.000 1.103 32 N CA 1.189 54.203 53.050 -0.059 0.000 0.707 32 N CB -1.248 37.229 38.487 -0.016 0.000 1.043 32 N HN 0.991 nan 8.380 nan 0.000 0.553 33 R N -1.850 118.582 120.500 -0.113 0.000 2.707 33 R HA 0.576 3.021 4.340 -3.158 0.000 0.272 33 R C -1.053 175.161 176.300 -0.143 0.000 1.011 33 R CA -1.008 55.048 56.100 -0.073 0.000 0.893 33 R CB 0.471 30.783 30.300 0.021 0.000 1.233 33 R HN 0.042 nan 8.270 nan 0.000 0.464 34 W N 1.521 122.857 121.300 0.060 0.000 2.237 34 W HA 0.510 3.277 4.660 -3.154 0.000 0.335 34 W C 0.091 176.611 176.519 0.001 0.000 1.230 34 W CA -0.248 57.131 57.345 0.056 0.000 1.253 34 W CB 1.309 30.810 29.460 0.068 0.000 1.129 34 W HN 0.332 nan 8.180 nan 0.000 0.590 35 V N 4.339 124.351 119.914 0.163 0.000 2.864 35 V HA 0.528 2.753 4.120 -3.158 0.000 0.314 35 V C -0.570 175.458 176.094 -0.109 0.000 1.073 35 V CA -1.292 60.969 62.300 -0.066 0.000 0.956 35 V CB 1.769 33.375 31.823 -0.363 0.000 1.023 35 V HN 0.401 nan 8.190 nan 0.000 0.435 36 I N 5.885 126.374 120.570 -0.136 0.000 2.269 36 I HA 0.259 2.534 4.170 -3.158 0.000 0.293 36 I C -0.794 175.154 176.117 -0.282 0.000 1.106 36 I CA -0.024 61.209 61.300 -0.111 0.000 1.248 36 I CB 0.274 38.250 38.000 -0.040 0.000 1.444 36 I HN 0.461 nan 8.210 nan 0.000 0.497 37 F N 4.603 124.470 119.950 -0.138 0.000 2.502 37 F HA 0.112 2.743 4.527 -3.159 0.000 0.371 37 F C 1.010 176.634 175.800 -0.293 0.000 1.083 37 F CA 0.371 58.128 58.000 -0.405 0.000 1.174 37 F CB 0.725 39.308 39.000 -0.694 0.000 1.096 37 F HN 0.296 nan 8.300 nan 0.000 0.545 38 S N 6.345 121.973 115.700 -0.120 0.000 2.652 38 S HA 0.447 3.023 4.470 -3.158 0.000 0.252 38 S C -2.546 172.060 174.600 0.011 0.000 1.219 38 S CA -1.380 56.809 58.200 -0.019 0.000 1.151 38 S CB 0.465 63.643 63.200 -0.037 0.000 1.080 38 S HN 0.311 nan 8.310 nan 0.000 0.481 47 D N -0.759 119.782 120.400 0.236 0.000 2.388 47 D HA 0.275 3.021 4.640 -3.158 0.000 0.208 47 D C 0.705 177.045 176.300 0.066 0.000 1.035 47 D CA -0.130 53.944 54.000 0.124 0.000 0.875 47 D CB 0.052 40.909 40.800 0.094 0.000 0.984 47 D HN 0.352 nan 8.370 nan 0.000 0.508 48 F N 1.133 121.080 119.950 -0.005 0.000 2.456 48 F HA 0.420 3.054 4.527 -3.156 0.000 0.306 48 F C 1.346 177.055 175.800 -0.152 0.000 1.278 48 F CA 0.362 58.297 58.000 -0.107 0.000 1.264 48 F CB 0.488 39.326 39.000 -0.270 0.000 1.253 48 F HN -0.214 nan 8.300 nan 0.000 0.554 49 K N -0.909 119.534 120.400 0.072 0.000 4.387 49 K HA 0.333 2.759 4.320 -3.158 0.000 0.603 49 K C -1.461 175.153 176.600 0.024 0.000 0.839 49 K CA -0.632 55.658 56.287 0.006 0.000 0.864 49 K CB 1.009 33.502 32.500 -0.012 0.000 1.692 49 K HN 0.523 nan 8.250 nan 0.000 0.774 63 C N 1.542 120.711 119.300 -0.219 0.000 3.318 63 C HA 0.808 3.373 4.460 -3.158 0.000 0.329 63 C C -2.131 172.853 174.990 -0.010 0.000 1.449 63 C CA -1.442 57.532 59.018 -0.074 0.000 1.397 63 C CB 0.425 28.218 27.740 0.088 0.000 1.810 63 C HN 0.610 nan 8.230 nan 0.000 0.449 64 P HA -0.020 nan 4.420 nan 0.000 0.219 64 P C 1.021 178.428 177.300 0.179 0.000 1.146 64 P CA 1.398 64.500 63.100 0.003 0.000 0.808 64 P CB -0.108 31.542 31.700 -0.082 0.000 0.779 65 F N -1.771 118.120 119.950 -0.097 0.000 2.811 65 F HA 0.048 2.683 4.527 -3.153 0.000 0.301 65 F C 1.086 176.829 175.800 -0.095 0.000 1.151 65 F CA -1.237 56.635 58.000 -0.212 0.000 1.412 65 F CB -1.561 37.077 39.000 -0.603 0.000 1.113 65 F HN -0.145 nan 8.300 nan 0.000 0.579 66 C N 1.802 121.241 119.300 0.232 0.000 2.632 66 C HA 0.220 2.786 4.460 -3.158 0.000 0.415 66 C C 1.307 176.414 174.990 0.196 0.000 1.332 66 C CA -1.376 57.793 59.018 0.252 0.000 1.874 66 C CB -0.613 27.236 27.740 0.183 0.000 2.596 66 C HN 0.279 nan 8.230 nan 0.000 0.590 67 I N 3.805 124.438 120.570 0.105 0.000 2.919 67 I HA 0.270 2.545 4.170 -3.158 0.000 0.299 67 I C 1.133 177.291 176.117 0.068 0.000 1.221 67 I CA 1.948 63.249 61.300 0.002 0.000 1.424 67 I CB 0.019 37.839 38.000 -0.299 0.000 1.358 67 I HN 1.029 nan 8.210 nan 0.000 0.551 68 G N 6.823 115.711 108.800 0.146 0.000 2.145 68 G HA2 -0.163 1.902 3.960 -3.158 0.000 0.145 68 G HA3 -0.163 1.902 3.960 -3.158 0.000 0.145 68 G C 0.353 175.314 174.900 0.101 0.000 1.017 68 G CA -0.185 44.977 45.100 0.104 0.000 0.682 68 G HN 0.686 nan 8.290 nan 0.000 0.504 69 R N -0.556 120.024 120.500 0.133 0.000 2.563 69 R HA 0.244 2.689 4.340 -3.158 0.000 0.443 69 R C 1.110 177.458 176.300 0.079 0.000 0.956 69 R CA 0.033 56.188 56.100 0.091 0.000 1.141 69 R CB 0.332 30.681 30.300 0.082 0.000 1.553 69 R HN 0.268 nan 8.270 nan 0.000 0.577 70 E N 1.918 122.169 120.200 0.085 0.000 2.048 70 E HA -0.280 2.176 4.350 -3.158 0.000 0.202 70 E C 1.732 178.320 176.600 -0.020 0.000 1.021 70 E CA 1.552 57.959 56.400 0.011 0.000 0.825 70 E CB -0.062 29.630 29.700 -0.014 0.000 0.756 70 E HN 0.285 nan 8.360 nan 0.000 0.454 71 Q N 0.275 120.070 119.800 -0.008 0.000 2.389 71 Q HA -0.259 2.187 4.340 -3.158 0.000 0.213 71 Q C 1.450 177.438 176.000 -0.020 0.000 0.989 71 Q CA 1.398 57.191 55.803 -0.018 0.000 0.891 71 Q CB -0.045 28.690 28.738 -0.005 0.000 0.923 71 Q HN 0.364 nan 8.270 nan 0.000 0.455 72 E N -1.100 119.095 120.200 -0.008 0.000 2.465 72 E HA 0.048 2.503 4.350 -3.158 0.000 0.191 72 E C -0.725 175.868 176.600 -0.012 0.000 1.053 72 E CA -0.330 56.066 56.400 -0.007 0.000 0.869 72 E CB 0.384 30.090 29.700 0.010 0.000 0.977 72 E HN 0.266 nan 8.360 nan 0.000 0.483 73 C N 0.569 119.851 119.300 -0.030 0.000 2.470 73 C HA 0.781 3.346 4.460 -3.158 0.000 0.341 73 C C 0.738 175.669 174.990 -0.098 0.000 1.190 73 C CA -0.865 58.123 59.018 -0.050 0.000 1.904 73 C CB 1.136 28.825 27.740 -0.085 0.000 2.354 73 C HN 0.505 nan 8.230 nan 0.000 0.509 74 A N 2.296 125.039 122.820 -0.128 0.000 2.387 74 A HA 0.489 2.914 4.320 -3.158 0.000 0.251 74 A C -2.342 175.158 177.584 -0.140 0.000 1.113 74 A CA -0.409 51.543 52.037 -0.142 0.000 0.794 74 A CB -0.890 18.007 19.000 -0.171 0.000 1.069 74 A HN 0.736 nan 8.150 nan 0.000 0.506 75 P HA 0.072 nan 4.420 nan 0.000 0.269 75 P C -0.336 176.864 177.300 -0.167 0.000 1.211 75 P CA 0.073 63.099 63.100 -0.123 0.000 0.781 75 P CB 0.396 32.042 31.700 -0.091 0.000 0.877 76 E N 1.319 121.416 120.200 -0.172 0.000 2.231 76 E HA 0.185 2.641 4.350 -3.158 0.000 0.277 76 E C 0.236 176.725 176.600 -0.185 0.000 0.999 76 E CA -0.406 55.857 56.400 -0.228 0.000 0.827 76 E CB 0.545 30.102 29.700 -0.239 0.000 1.101 76 E HN 0.347 nan 8.360 nan 0.000 0.393 77 L N 4.105 125.177 121.223 -0.250 0.000 2.357 77 L HA 0.251 2.696 4.340 -3.158 0.000 0.211 77 L C 0.014 176.895 176.870 0.018 0.000 1.075 77 L CA 0.178 54.935 54.840 -0.138 0.000 0.830 77 L CB 0.111 42.055 42.059 -0.191 0.000 0.996 77 L HN 0.547 nan 8.230 nan 0.000 0.467 78 F N -1.505 118.333 119.950 -0.186 0.000 2.952 78 F HA 0.483 3.105 4.527 -3.175 0.000 0.329 78 F C -1.174 174.479 175.800 -0.245 0.000 1.137 78 F CA -1.865 56.000 58.000 -0.225 0.000 0.889 78 F CB 0.586 39.468 39.000 -0.197 0.000 1.335 78 F HN -0.126 nan 8.300 nan 0.000 0.449 79 R N 0.577 121.102 120.500 0.042 0.000 2.846 79 R HA 0.978 3.424 4.340 -3.158 0.000 0.263 79 R C -2.249 174.124 176.300 0.120 0.000 1.080 79 R CA -1.327 54.737 56.100 -0.059 0.000 0.961 79 R CB 2.245 32.430 30.300 -0.192 0.000 1.231 79 R HN 0.677 nan 8.270 nan 0.000 0.465 80 V N 0.773 120.756 119.914 0.114 0.000 2.612 80 V HA 0.365 2.591 4.120 -3.158 0.000 0.301 80 V C -2.511 173.672 176.094 0.149 0.000 1.059 80 V CA -2.062 60.311 62.300 0.123 0.000 0.886 80 V CB 2.042 33.939 31.823 0.124 0.000 1.007 80 V HN 0.696 nan 8.190 nan 0.000 0.426 81 P HA 0.039 nan 4.420 nan 0.000 0.265 81 P C -0.433 176.907 177.300 0.067 0.000 1.187 81 P CA 0.072 63.220 63.100 0.079 0.000 0.766 81 P CB 0.377 32.121 31.700 0.074 0.000 0.820 82 D N 2.466 122.884 120.400 0.030 0.000 2.531 82 D HA -0.108 2.637 4.640 -3.158 0.000 0.239 82 D C 0.423 176.743 176.300 0.034 0.000 1.144 82 D CA 0.896 54.874 54.000 -0.037 0.000 0.869 82 D CB -0.218 40.563 40.800 -0.032 0.000 1.160 82 D HN 0.458 nan 8.370 nan 0.000 0.484 83 H N 1.457 120.559 119.070 0.053 0.000 2.741 83 H HA -0.215 2.448 4.556 -3.154 0.000 0.305 83 H C -0.595 174.765 175.328 0.053 0.000 1.169 83 H CA 1.067 57.140 56.048 0.040 0.000 1.144 83 H CB -1.183 28.594 29.762 0.024 0.000 1.397 83 H HN 0.478 nan 8.280 nan 0.000 0.409 84 D N 0.468 120.952 120.400 0.140 0.000 2.349 84 D HA 0.214 2.959 4.640 -3.158 0.000 0.232 84 D C -1.571 174.834 176.300 0.175 0.000 1.071 84 D CA -2.260 51.824 54.000 0.139 0.000 0.832 84 D CB 1.441 42.315 40.800 0.123 0.000 1.086 84 D HN 0.000 nan 8.370 nan 0.000 0.504 85 P HA -0.087 nan 4.420 nan 0.000 0.221 85 P C -0.082 177.351 177.300 0.222 0.000 1.145 85 P CA 0.783 63.992 63.100 0.182 0.000 0.795 85 P CB 0.186 31.955 31.700 0.114 0.000 0.775 86 N N 0.484 119.271 118.700 0.145 0.000 3.105 86 N HA 0.051 2.897 4.740 -3.158 0.000 0.256 86 N C -0.490 175.075 175.510 0.091 0.000 1.174 86 N CA -0.873 52.207 53.050 0.050 0.000 1.030 86 N CB -0.086 38.411 38.487 0.016 0.000 1.305 86 N HN 0.054 nan 8.380 nan 0.000 0.509 87 W N 2.089 123.391 121.300 0.003 0.000 2.283 87 W HA 0.436 3.201 4.660 -3.160 0.000 0.341 87 W C -0.128 176.390 176.519 -0.002 0.000 1.206 87 W CA -0.712 56.630 57.345 -0.004 0.000 1.294 87 W CB 0.618 30.065 29.460 -0.021 0.000 1.154 87 W HN 0.191 nan 8.180 nan 0.000 0.613 88 K N 0.737 121.311 120.400 0.289 0.000 2.399 88 K HA 0.134 2.560 4.320 -3.158 0.000 0.196 88 K C -0.141 176.654 176.600 0.326 0.000 1.103 88 K CA 0.144 56.520 56.287 0.149 0.000 0.986 88 K CB 0.548 33.098 32.500 0.084 0.000 0.952 88 K HN 0.452 nan 8.250 nan 0.000 0.541 89 L N -2.255 119.249 121.223 0.468 0.000 2.653 89 L HA 0.542 2.988 4.340 -3.158 0.000 0.257 89 L C -1.741 175.138 176.870 0.015 0.000 0.969 89 L CA -0.991 54.036 54.840 0.312 0.000 0.869 89 L CB 1.806 43.931 42.059 0.110 0.000 1.439 89 L HN -0.224 nan 8.230 nan 0.000 0.414 90 R N 0.998 121.310 120.500 -0.313 0.000 2.725 90 R HA 0.845 3.290 4.340 -3.158 0.000 0.277 90 R C -1.677 174.289 176.300 -0.558 0.000 0.987 90 R CA -1.089 54.668 56.100 -0.572 0.000 0.901 90 R CB 2.827 32.547 30.300 -0.966 0.000 1.207 90 R HN 0.510 nan 8.270 nan 0.000 0.463 91 V N 4.806 124.287 119.914 -0.722 0.000 2.334 91 V HA 0.435 2.661 4.120 -3.158 0.000 0.281 91 V C 0.108 175.849 176.094 -0.588 0.000 1.016 91 V CA -0.504 61.374 62.300 -0.703 0.000 0.832 91 V CB 0.960 32.122 31.823 -1.102 0.000 0.999 91 V HN 0.588 nan 8.190 nan 0.000 0.439 92 I N 1.028 121.333 120.570 -0.442 0.000 3.067 92 I HA 0.722 2.998 4.170 -3.158 0.000 0.312 92 I C -0.005 175.952 176.117 -0.266 0.000 1.073 92 I CA -1.064 60.024 61.300 -0.353 0.000 1.016 92 I CB 1.839 39.626 38.000 -0.355 0.000 1.227 92 I HN 0.380 nan 8.210 nan 0.000 0.456 93 E N 1.962 122.035 120.200 -0.213 0.000 2.373 93 E HA 0.119 2.574 4.350 -3.158 0.000 0.263 93 E C -0.579 175.906 176.600 -0.191 0.000 1.073 93 E CA -0.534 55.769 56.400 -0.162 0.000 0.894 93 E CB 0.545 30.174 29.700 -0.119 0.000 1.008 93 E HN 0.445 nan 8.360 nan 0.000 0.420 94 N N 2.283 120.860 118.700 -0.206 0.000 2.458 94 N HA -0.035 2.810 4.740 -3.158 0.000 0.270 94 N C 0.601 175.962 175.510 -0.249 0.000 1.102 94 N CA -0.058 52.822 53.050 -0.283 0.000 0.967 94 N CB 1.061 39.215 38.487 -0.555 0.000 1.078 94 N HN 0.388 nan 8.380 nan 0.000 0.471 95 L N 5.444 126.480 121.223 -0.312 0.000 2.042 95 L HA -0.108 2.337 4.340 -3.158 0.000 0.210 95 L C 0.042 176.504 176.870 -0.681 0.000 1.076 95 L CA 1.812 56.330 54.840 -0.536 0.000 0.749 95 L CB -0.464 41.139 42.059 -0.760 0.000 0.893 95 L HN 0.596 nan 8.230 nan 0.000 0.432 96 Y N 0.974 121.244 120.300 -0.049 0.000 2.726 96 Y HA 0.376 3.031 4.550 -3.158 0.000 0.367 96 Y C -1.985 173.924 175.900 0.015 0.000 1.038 96 Y CA -2.654 55.439 58.100 -0.012 0.000 1.174 96 Y CB -0.378 38.080 38.460 -0.004 0.000 1.265 96 Y HN 0.155 nan 8.280 nan 0.000 0.622 97 P HA 0.024 nan 4.420 nan 0.000 0.268 97 P C 0.414 177.865 177.300 0.252 0.000 1.205 97 P CA 0.286 63.511 63.100 0.208 0.000 0.771 97 P CB 1.963 33.740 31.700 0.128 0.000 0.858 98 A N 4.090 127.117 122.820 0.345 0.000 2.067 98 A HA 0.106 2.532 4.320 -3.158 0.000 0.217 98 A C 1.065 178.673 177.584 0.040 0.000 1.156 98 A CA 0.812 52.926 52.037 0.130 0.000 0.683 98 A CB -0.284 18.731 19.000 0.025 0.000 0.808 98 A HN 0.552 nan 8.150 nan 0.000 0.455 99 L N -0.386 120.853 121.223 0.027 0.000 2.409 99 L HA 0.336 2.781 4.340 -3.158 0.000 0.272 99 L C -0.149 176.719 176.870 -0.004 0.000 0.980 99 L CA -0.555 54.263 54.840 -0.037 0.000 0.826 99 L CB 2.146 44.112 42.059 -0.155 0.000 1.268 99 L HN 0.069 nan 8.230 nan 0.000 0.407 100 S N 2.611 118.326 115.700 0.025 0.000 2.510 100 S HA 0.130 2.705 4.470 -3.158 0.000 0.279 100 S C 1.291 175.960 174.600 0.114 0.000 1.284 100 S CA -0.608 57.635 58.200 0.071 0.000 1.059 100 S CB 0.441 63.688 63.200 0.079 0.000 0.901 100 S HN 0.718 nan 8.310 nan 0.000 0.491 101 R N 3.990 124.587 120.500 0.162 0.000 2.323 101 R HA 0.080 2.525 4.340 -3.158 0.000 0.198 101 R C 0.046 176.525 176.300 0.298 0.000 0.988 101 R CA 0.372 56.656 56.100 0.306 0.000 1.041 101 R CB -0.441 30.082 30.300 0.373 0.000 0.926 101 R HN 0.489 nan 8.270 nan 0.000 0.476 102 N N 1.104 119.918 118.700 0.190 0.000 2.409 102 N HA 0.071 2.916 4.740 -3.158 0.000 0.174 102 N C 1.577 177.152 175.510 0.109 0.000 1.037 102 N CA 0.409 53.539 53.050 0.133 0.000 0.898 102 N CB 0.066 38.603 38.487 0.085 0.000 1.010 102 N HN 0.204 nan 8.380 nan 0.000 0.445 103 L N 1.396 122.703 121.223 0.142 0.000 2.675 103 L HA 0.019 2.464 4.340 -3.158 0.000 0.238 103 L C 2.129 178.998 176.870 -0.002 0.000 1.155 103 L CA 0.330 55.226 54.840 0.094 0.000 0.881 103 L CB -0.330 41.804 42.059 0.125 0.000 1.008 103 L HN 0.222 nan 8.230 nan 0.000 0.443 104 E N 0.634 120.784 120.200 -0.082 0.000 2.049 104 E HA -0.261 2.195 4.350 -3.158 0.000 0.198 104 E C 1.803 178.070 176.600 -0.554 0.000 1.007 104 E CA 2.270 58.206 56.400 -0.775 0.000 0.809 104 E CB 0.090 29.489 29.700 -0.503 0.000 0.749 104 E HN 0.465 nan 8.360 nan 0.000 0.450 105 T N 1.362 115.772 114.554 -0.240 0.000 2.624 105 T HA -0.234 2.222 4.350 -3.158 0.000 0.268 105 T C 0.747 175.355 174.700 -0.154 0.000 1.041 105 T CA 1.314 63.318 62.100 -0.159 0.000 1.159 105 T CB -0.282 68.542 68.868 -0.074 0.000 0.863 105 T HN 0.313 nan 8.240 nan 0.000 0.434 106 Q N 1.323 121.052 119.800 -0.119 0.000 2.364 106 Q HA 0.407 2.853 4.340 -3.158 0.000 0.267 106 Q C 0.305 176.250 176.000 -0.090 0.000 0.999 106 Q CA 0.009 55.767 55.803 -0.075 0.000 0.886 106 Q CB 0.769 29.489 28.738 -0.030 0.000 1.243 106 Q HN 0.403 nan 8.270 nan 0.000 0.415 117 T N 1.542 116.099 114.554 0.004 0.000 2.932 117 T HA 0.652 3.107 4.350 -3.158 0.000 0.318 117 T C -1.113 173.592 174.700 0.008 0.000 1.265 117 T CA -0.596 61.506 62.100 0.004 0.000 1.036 117 T CB 2.461 71.332 68.868 0.004 0.000 1.209 117 T HN 0.261 nan 8.240 nan 0.000 0.484 118 I N -0.948 119.628 120.570 0.010 0.000 3.093 118 I HA 0.845 3.120 4.170 -3.158 0.000 0.308 118 I C -0.218 175.913 176.117 0.024 0.000 1.303 118 I CA -1.581 59.730 61.300 0.018 0.000 0.975 118 I CB 1.662 39.676 38.000 0.023 0.000 1.286 118 I HN 0.546 nan 8.210 nan 0.000 0.459 119 V N 0.964 120.901 119.914 0.037 0.000 3.051 119 V HA 0.514 2.739 4.120 -3.158 0.000 0.306 119 V C 1.071 177.201 176.094 0.060 0.000 1.083 119 V CA 0.496 62.824 62.300 0.046 0.000 1.104 119 V CB 0.955 32.808 31.823 0.050 0.000 1.027 119 V HN 1.065 nan 8.190 nan 0.000 0.483 120 G N 3.294 112.124 108.800 0.050 0.000 3.392 120 G HA2 0.146 2.211 3.960 -3.158 0.000 0.247 120 G HA3 0.146 2.211 3.960 -3.158 0.000 0.247 120 G C -0.129 174.791 174.900 0.033 0.000 1.161 120 G CA -0.238 44.877 45.100 0.025 0.000 1.739 120 G HN 0.815 nan 8.290 nan 0.000 0.619 121 F N 1.768 121.663 119.950 -0.091 0.000 2.456 121 F HA 0.607 3.240 4.527 -3.156 0.000 0.358 121 F C 0.523 176.175 175.800 -0.246 0.000 1.095 121 F CA -0.335 57.573 58.000 -0.152 0.000 1.216 121 F CB 1.056 39.968 39.000 -0.148 0.000 1.125 121 F HN 0.285 nan 8.300 nan 0.000 0.549 122 G N 4.305 112.318 108.800 -1.312 0.000 2.328 122 G HA2 0.417 2.483 3.960 -3.158 0.000 0.295 122 G HA3 0.417 2.483 3.960 -3.158 0.000 0.295 122 G C -2.256 172.037 174.900 -1.013 0.000 1.413 122 G CA -1.021 43.225 45.100 -1.423 0.000 0.817 122 G HN 0.464 nan 8.290 nan 0.000 0.546 123 F N 0.059 119.788 119.950 -0.369 0.000 2.522 123 F HA 0.734 3.363 4.527 -3.164 0.000 0.324 123 F C 0.279 176.053 175.800 -0.043 0.000 1.077 123 F CA -0.823 57.077 58.000 -0.166 0.000 0.944 123 F CB 2.307 41.215 39.000 -0.155 0.000 1.175 123 F HN 0.601 nan 8.300 nan 0.000 0.468 124 H N 1.591 120.715 119.070 0.090 0.000 3.018 124 H HA 0.384 3.044 4.556 -3.161 0.000 0.334 124 H C -1.804 173.528 175.328 0.007 0.000 0.983 124 H CA -0.832 55.239 56.048 0.039 0.000 1.363 124 H CB 1.073 30.856 29.762 0.036 0.000 1.668 124 H HN 0.616 nan 8.280 nan 0.000 0.513 125 D N 3.858 124.352 120.400 0.156 0.000 2.490 125 D HA 0.272 3.018 4.640 -3.158 0.000 0.232 125 D C -0.664 175.565 176.300 -0.119 0.000 1.053 125 D CA -0.627 53.337 54.000 -0.060 0.000 0.914 125 D CB 3.079 43.834 40.800 -0.074 0.000 1.431 125 D HN 0.165 nan 8.370 nan 0.000 0.483 126 V N 1.376 121.169 119.914 -0.202 0.000 2.350 126 V HA 0.188 2.414 4.120 -3.158 0.000 0.285 126 V C 0.050 175.995 176.094 -0.249 0.000 1.014 126 V CA -0.819 61.359 62.300 -0.204 0.000 0.831 126 V CB 1.684 33.367 31.823 -0.233 0.000 1.000 126 V HN 0.310 nan 8.190 nan 0.000 0.433 127 V N 6.817 126.634 119.914 -0.163 0.000 2.427 127 V HA 0.298 2.523 4.120 -3.158 0.000 0.268 127 V C 0.295 176.291 176.094 -0.164 0.000 1.046 127 V CA -0.034 62.174 62.300 -0.153 0.000 0.970 127 V CB 0.941 32.765 31.823 0.002 0.000 1.001 127 V HN 0.641 nan 8.190 nan 0.000 0.476 128 I N 4.902 125.311 120.570 -0.269 0.000 2.291 128 I HA 0.216 2.492 4.170 -3.158 0.000 0.292 128 I C 1.116 177.248 176.117 0.025 0.000 1.064 128 I CA -0.030 61.136 61.300 -0.224 0.000 1.269 128 I CB 0.857 38.586 38.000 -0.451 0.000 1.418 128 I HN 0.689 nan 8.210 nan 0.000 0.485 129 E N 3.252 123.516 120.200 0.107 0.000 2.511 129 E HA -0.011 2.445 4.350 -3.158 0.000 0.196 129 E C 0.263 176.955 176.600 0.153 0.000 1.066 129 E CA 0.177 56.646 56.400 0.116 0.000 0.871 129 E CB 0.287 30.044 29.700 0.096 0.000 0.863 129 E HN 0.510 nan 8.360 nan 0.000 0.520 130 S N 0.075 115.922 115.700 0.245 0.000 2.581 130 S HA 0.096 2.672 4.470 -3.158 0.000 0.306 130 S C -2.654 172.055 174.600 0.181 0.000 1.080 130 S CA -1.132 57.164 58.200 0.159 0.000 0.925 130 S CB 1.076 64.312 63.200 0.060 0.000 1.128 130 S HN -0.175 nan 8.310 nan 0.000 0.451 131 P HA 0.094 nan 4.420 nan 0.000 0.261 131 P C -0.232 177.022 177.300 -0.077 0.000 1.297 131 P CA 0.223 63.065 63.100 -0.429 0.000 0.757 131 P CB -0.149 30.852 31.700 -1.165 0.000 1.149 132 V N 0.362 120.290 119.914 0.023 0.000 2.349 132 V HA 0.118 2.343 4.120 -3.158 0.000 0.284 132 V C 1.552 177.582 176.094 -0.107 0.000 1.014 132 V CA -0.424 61.879 62.300 0.005 0.000 0.826 132 V CB 0.777 32.571 31.823 -0.048 0.000 1.009 132 V HN 0.036 nan 8.190 nan 0.000 0.431 133 H N 2.964 122.005 119.070 -0.048 0.000 2.518 133 H HA -0.083 2.579 4.556 -3.156 0.000 0.294 133 H C 1.132 176.331 175.328 -0.215 0.000 1.083 133 H CA 1.669 57.609 56.048 -0.180 0.000 1.264 133 H CB 0.470 30.315 29.762 0.138 0.000 1.370 133 H HN 0.592 nan 8.280 nan 0.000 0.560 134 S N 1.191 116.843 115.700 -0.080 0.000 2.514 134 S HA 0.341 2.917 4.470 -3.158 0.000 0.179 134 S C -0.697 173.849 174.600 -0.090 0.000 1.409 134 S CA -0.519 57.645 58.200 -0.059 0.000 1.138 134 S CB 0.454 63.664 63.200 0.017 0.000 1.217 134 S HN 0.172 nan 8.310 nan 0.000 0.493 135 I N 1.586 122.067 120.570 -0.149 0.000 2.775 135 I HA 0.303 2.578 4.170 -3.158 0.000 0.295 135 I C -0.621 175.448 176.117 -0.080 0.000 1.287 135 I CA -0.465 60.779 61.300 -0.094 0.000 1.029 135 I CB 2.367 40.316 38.000 -0.084 0.000 1.282 135 I HN 0.331 nan 8.210 nan 0.000 0.426 136 Q N 3.584 123.371 119.800 -0.022 0.000 2.235 136 Q HA 0.363 2.808 4.340 -3.158 0.000 0.250 136 Q C 1.103 177.131 176.000 0.047 0.000 0.909 136 Q CA -0.468 55.344 55.803 0.016 0.000 0.910 136 Q CB 2.684 31.450 28.738 0.045 0.000 1.223 136 Q HN 0.588 nan 8.270 nan 0.000 0.432 137 L N 2.258 123.531 121.223 0.083 0.000 2.051 137 L HA -0.291 2.155 4.340 -3.158 0.000 0.214 137 L C 2.011 178.957 176.870 0.126 0.000 1.076 137 L CA 2.292 57.206 54.840 0.122 0.000 0.758 137 L CB -0.145 42.039 42.059 0.207 0.000 0.890 137 L HN 0.772 nan 8.230 nan 0.000 0.433 138 S N -2.773 113.011 115.700 0.139 0.000 2.528 138 S HA -0.094 2.481 4.470 -3.158 0.000 0.219 138 S C 1.557 176.196 174.600 0.064 0.000 0.985 138 S CA 0.453 58.712 58.200 0.099 0.000 0.914 138 S CB -0.261 62.995 63.200 0.093 0.000 0.776 138 S HN 0.455 nan 8.310 nan 0.000 0.526 139 D N 1.192 121.626 120.400 0.056 0.000 2.363 139 D HA 0.246 2.991 4.640 -3.158 0.000 0.226 139 D C 0.374 176.692 176.300 0.030 0.000 1.020 139 D CA 0.080 54.102 54.000 0.036 0.000 0.892 139 D CB 0.026 40.840 40.800 0.024 0.000 0.900 139 D HN 0.485 nan 8.370 nan 0.000 0.531 140 I N 1.552 122.145 120.570 0.038 0.000 2.764 140 I HA -0.005 2.270 4.170 -3.158 0.000 0.294 140 I C 0.603 176.740 176.117 0.033 0.000 1.045 140 I CA -0.739 60.580 61.300 0.033 0.000 1.340 140 I CB 0.869 38.893 38.000 0.040 0.000 1.436 140 I HN -0.090 nan 8.210 nan 0.000 0.567 141 D N 4.760 125.177 120.400 0.028 0.000 2.383 141 D HA 0.079 2.825 4.640 -3.158 0.000 0.252 141 D C -2.198 174.123 176.300 0.034 0.000 1.166 141 D CA -1.476 52.541 54.000 0.028 0.000 0.879 141 D CB 1.014 41.828 40.800 0.023 0.000 1.164 141 D HN 0.190 nan 8.370 nan 0.000 0.462 142 P HA -0.216 nan 4.420 nan 0.000 0.218 142 P C 1.691 179.019 177.300 0.047 0.000 1.154 142 P CA 0.791 63.919 63.100 0.047 0.000 0.872 142 P CB 0.260 31.991 31.700 0.052 0.000 0.790 143 V N -0.531 119.408 119.914 0.040 0.000 2.407 143 V HA -0.190 2.036 4.120 -3.158 0.000 0.248 143 V C 2.520 178.632 176.094 0.030 0.000 1.055 143 V CA 2.481 64.803 62.300 0.036 0.000 1.049 143 V CB -1.826 30.015 31.823 0.030 0.000 0.662 143 V HN 0.208 nan 8.190 nan 0.000 0.455 144 G N -0.453 108.364 108.800 0.028 0.000 2.448 144 G HA2 -0.142 1.924 3.960 -3.158 0.000 0.218 144 G HA3 -0.142 1.924 3.960 -3.158 0.000 0.218 144 G C 1.528 176.440 174.900 0.021 0.000 1.135 144 G CA 0.581 45.695 45.100 0.024 0.000 0.784 144 G HN 0.505 nan 8.290 nan 0.000 0.543 145 I N 1.249 121.836 120.570 0.028 0.000 2.439 145 I HA -0.034 2.242 4.170 -3.158 0.000 0.251 145 I C 3.018 179.142 176.117 0.012 0.000 1.139 145 I CA 0.681 61.996 61.300 0.025 0.000 1.438 145 I CB -0.364 37.662 38.000 0.043 0.000 1.085 145 I HN 0.225 nan 8.210 nan 0.000 0.427 146 G N 1.005 109.823 108.800 0.029 0.000 2.459 146 G HA2 -0.292 1.774 3.960 -3.158 0.000 0.217 146 G HA3 -0.292 1.774 3.960 -3.158 0.000 0.217 146 G C 1.228 176.128 174.900 0.000 0.000 1.183 146 G CA 1.112 46.231 45.100 0.032 0.000 0.776 146 G HN 0.263 nan 8.290 nan 0.000 0.552 147 D N 0.622 121.020 120.400 -0.003 0.000 2.133 147 D HA -0.136 2.610 4.640 -3.158 0.000 0.192 147 D C 2.512 178.780 176.300 -0.052 0.000 1.001 147 D CA 0.825 54.819 54.000 -0.010 0.000 0.844 147 D CB -0.300 40.507 40.800 0.011 0.000 0.944 147 D HN 0.408 nan 8.370 nan 0.000 0.447 148 I N 0.229 120.735 120.570 -0.107 0.000 2.142 148 I HA -0.250 2.025 4.170 -3.158 0.000 0.240 148 I C 2.477 178.277 176.117 -0.528 0.000 1.078 148 I CA 0.648 61.782 61.300 -0.278 0.000 1.343 148 I CB -0.237 37.605 38.000 -0.262 0.000 1.046 148 I HN -0.000 nan 8.210 nan 0.000 0.405 149 L N 0.299 121.317 121.223 -0.341 0.000 1.956 149 L HA -0.286 2.159 4.340 -3.158 0.000 0.216 149 L C 2.580 179.481 176.870 0.053 0.000 1.073 149 L CA 1.404 56.185 54.840 -0.098 0.000 0.762 149 L CB -0.681 41.477 42.059 0.165 0.000 0.889 149 L HN 0.230 nan 8.230 nan 0.000 0.433 150 I N 0.206 120.780 120.570 0.006 0.000 2.300 150 I HA -0.335 1.941 4.170 -3.158 0.000 0.252 150 I C 2.769 178.911 176.117 0.041 0.000 1.119 150 I CA 1.792 63.092 61.300 -0.001 0.000 1.384 150 I CB -1.460 36.523 38.000 -0.028 0.000 1.062 150 I HN 0.284 nan 8.210 nan 0.000 0.426 151 A N -0.080 122.764 122.820 0.040 0.000 1.930 151 A HA -0.214 2.211 4.320 -3.158 0.000 0.217 151 A C 2.139 179.908 177.584 0.308 0.000 1.175 151 A CA 1.158 53.305 52.037 0.184 0.000 0.627 151 A CB -0.789 18.300 19.000 0.149 0.000 0.815 151 A HN 0.344 nan 8.150 nan 0.000 0.443 152 Y N 0.268 120.688 120.300 0.200 0.000 2.181 152 Y HA -0.186 2.417 4.550 -3.245 0.000 0.288 152 Y C 2.340 178.385 175.900 0.242 0.000 1.146 152 Y CA 1.272 59.491 58.100 0.199 0.000 1.164 152 Y CB -0.679 37.911 38.460 0.217 0.000 0.982 152 Y HN 0.402 nan 8.280 nan 0.000 0.515 153 K N 0.873 121.516 120.400 0.406 0.000 2.026 153 K HA -0.243 2.182 4.320 -3.158 0.000 0.208 153 K C 2.270 178.942 176.600 0.121 0.000 1.048 153 K CA 1.826 58.228 56.287 0.191 0.000 0.929 153 K CB -0.182 32.294 32.500 -0.039 0.000 0.713 153 K HN 0.204 nan 8.250 nan 0.000 0.439 154 K N 0.277 120.718 120.400 0.068 0.000 2.097 154 K HA -0.192 2.233 4.320 -3.158 0.000 0.206 154 K C 2.260 178.884 176.600 0.040 0.000 1.049 154 K CA 1.344 57.594 56.287 -0.060 0.000 0.933 154 K CB -0.042 32.270 32.500 -0.314 0.000 0.717 154 K HN -0.041 nan 8.250 nan 0.000 0.442 155 R N 1.043 121.690 120.500 0.244 0.000 2.153 155 R HA 0.078 2.523 4.340 -3.158 0.000 0.218 155 R C 1.813 178.207 176.300 0.156 0.000 1.072 155 R CA 1.062 57.330 56.100 0.279 0.000 0.990 155 R CB -0.322 30.167 30.300 0.314 0.000 0.889 155 R HN 0.294 nan 8.270 nan 0.000 0.452 156 I N 0.461 121.121 120.570 0.151 0.000 2.286 156 I HA -0.238 2.038 4.170 -3.158 0.000 0.245 156 I C 1.529 177.700 176.117 0.090 0.000 1.104 156 I CA 1.064 62.427 61.300 0.106 0.000 1.397 156 I CB -0.353 37.723 38.000 0.128 0.000 1.072 156 I HN 0.191 nan 8.210 nan 0.000 0.417 157 N N 0.732 119.499 118.700 0.111 0.000 2.120 157 N HA -0.203 2.642 4.740 -3.158 0.000 0.188 157 N C 1.850 177.397 175.510 0.061 0.000 1.024 157 N CA 1.315 54.418 53.050 0.089 0.000 0.852 157 N CB -0.281 38.254 38.487 0.079 0.000 1.003 157 N HN 0.485 nan 8.380 nan 0.000 0.424 158 Q N 0.539 120.374 119.800 0.059 0.000 2.030 158 Q HA -0.056 2.390 4.340 -3.158 0.000 0.204 158 Q C 2.230 178.311 176.000 0.136 0.000 0.986 158 Q CA 1.100 56.940 55.803 0.062 0.000 0.843 158 Q CB -0.151 28.621 28.738 0.057 0.000 0.904 158 Q HN 0.398 nan 8.270 nan 0.000 0.420 159 I N 0.666 121.324 120.570 0.148 0.000 2.226 159 I HA -0.266 2.010 4.170 -3.158 0.000 0.245 159 I C 2.353 178.640 176.117 0.282 0.000 1.100 159 I CA 0.899 62.350 61.300 0.252 0.000 1.374 159 I CB -0.441 37.673 38.000 0.189 0.000 1.057 159 I HN 0.156 nan 8.210 nan 0.000 0.413 160 A N 0.158 123.063 122.820 0.142 0.000 2.131 160 A HA -0.233 2.192 4.320 -3.158 0.000 0.220 160 A C 2.171 179.812 177.584 0.095 0.000 1.158 160 A CA 1.339 53.428 52.037 0.087 0.000 0.665 160 A CB -0.569 18.424 19.000 -0.012 0.000 0.795 160 A HN 0.532 nan 8.150 nan 0.000 0.460 161 Q N -0.498 119.356 119.800 0.089 0.000 2.436 161 Q HA -0.061 2.384 4.340 -3.158 0.000 0.209 161 Q C -0.237 175.730 176.000 -0.055 0.000 0.965 161 Q CA 0.419 56.215 55.803 -0.013 0.000 0.910 161 Q CB -0.040 28.644 28.738 -0.089 0.000 0.980 161 Q HN 0.750 nan 8.270 nan 0.000 0.491 162 H N 0.764 119.918 119.070 0.140 0.000 2.640 162 H HA 0.043 2.702 4.556 -3.162 0.000 0.297 162 H C -0.149 175.269 175.328 0.150 0.000 1.073 162 H CA -0.357 55.805 56.048 0.190 0.000 1.305 162 H CB 1.180 31.167 29.762 0.375 0.000 1.404 162 H HN 0.114 nan 8.280 nan 0.000 0.459 163 D N 1.527 122.031 120.400 0.172 0.000 2.351 163 D HA -0.134 2.612 4.640 -3.158 0.000 0.216 163 D C 1.601 177.986 176.300 0.143 0.000 0.968 163 D CA 1.002 55.074 54.000 0.120 0.000 0.899 163 D CB 0.256 41.097 40.800 0.068 0.000 0.907 163 D HN 0.484 nan 8.370 nan 0.000 0.514 164 S N -0.635 115.193 115.700 0.215 0.000 2.593 164 S HA 0.076 2.652 4.470 -3.158 0.000 0.217 164 S C 0.720 175.476 174.600 0.259 0.000 0.966 164 S CA -0.258 58.082 58.200 0.233 0.000 0.914 164 S CB 0.500 63.840 63.200 0.233 0.000 0.776 164 S HN 0.012 nan 8.310 nan 0.000 0.523 165 I N 3.492 124.191 120.570 0.214 0.000 2.297 165 I HA 0.350 2.625 4.170 -3.158 0.000 0.291 165 I C 0.393 176.562 176.117 0.086 0.000 1.033 165 I CA -0.416 60.945 61.300 0.101 0.000 1.253 165 I CB 0.849 38.912 38.000 0.106 0.000 1.396 165 I HN 0.053 nan 8.210 nan 0.000 0.476 166 N N 4.898 123.640 118.700 0.069 0.000 2.290 166 N HA -0.014 2.831 4.740 -3.158 0.000 0.179 166 N C -0.225 175.384 175.510 0.166 0.000 1.016 166 N CA 0.950 54.059 53.050 0.097 0.000 0.871 166 N CB 0.340 38.875 38.487 0.080 0.000 0.987 166 N HN 0.626 nan 8.380 nan 0.000 0.431 167 Y N -0.938 119.347 120.300 -0.025 0.000 2.615 167 Y HA 0.578 3.245 4.550 -3.137 0.000 0.341 167 Y C -1.485 174.390 175.900 -0.040 0.000 1.089 167 Y CA -1.162 56.920 58.100 -0.030 0.000 1.049 167 Y CB 1.641 40.074 38.460 -0.045 0.000 1.296 167 Y HN -0.262 nan 8.280 nan 0.000 0.470 168 I N 4.232 124.227 120.570 -0.957 0.000 2.603 168 I HA 0.151 2.426 4.170 -3.158 0.000 0.276 168 I C -1.363 174.243 176.117 -0.850 0.000 1.133 168 I CA -0.499 60.431 61.300 -0.616 0.000 1.070 168 I CB 1.662 39.472 38.000 -0.317 0.000 1.215 168 I HN 0.483 nan 8.210 nan 0.000 0.487 169 Q N 4.922 124.372 119.800 -0.584 0.000 2.267 169 Q HA 0.549 2.994 4.340 -3.158 0.000 0.255 169 Q C -1.413 174.473 176.000 -0.190 0.000 0.923 169 Q CA -0.143 55.466 55.803 -0.324 0.000 0.925 169 Q CB 1.718 30.442 28.738 -0.025 0.000 1.195 169 Q HN 0.442 nan 8.270 nan 0.000 0.417 170 V N 6.559 126.313 119.914 -0.266 0.000 2.555 170 V HA 0.689 2.914 4.120 -3.158 0.000 0.302 170 V C -0.627 175.392 176.094 -0.125 0.000 1.038 170 V CA -0.558 61.545 62.300 -0.328 0.000 0.887 170 V CB 0.798 32.143 31.823 -0.798 0.000 0.991 170 V HN 0.770 nan 8.190 nan 0.000 0.434 171 F N 2.264 122.041 119.950 -0.289 0.000 2.643 171 F HA 0.925 3.554 4.527 -3.163 0.000 0.314 171 F C -0.844 174.764 175.800 -0.320 0.000 1.096 171 F CA -1.389 56.460 58.000 -0.252 0.000 0.953 171 F CB 2.037 40.914 39.000 -0.205 0.000 1.345 171 F HN 0.369 nan 8.300 nan 0.000 0.468 172 K N 1.550 121.709 120.400 -0.403 0.000 2.426 172 K HA 0.539 2.964 4.320 -3.158 0.000 0.254 172 K C -2.267 174.067 176.600 -0.444 0.000 0.936 172 K CA -0.512 55.372 56.287 -0.671 0.000 0.801 172 K CB 1.478 33.158 32.500 -1.367 0.000 1.139 172 K HN 0.738 nan 8.250 nan 0.000 0.424 173 N N 2.703 121.142 118.700 -0.434 0.000 2.354 173 N HA 0.354 3.200 4.740 -3.158 0.000 0.287 173 N C -1.823 173.404 175.510 -0.472 0.000 1.016 173 N CA -0.607 52.244 53.050 -0.331 0.000 0.871 173 N CB 1.854 40.282 38.487 -0.099 0.000 1.299 173 N HN 0.601 nan 8.380 nan 0.000 0.482 174 Q N 1.447 120.959 119.800 -0.481 0.000 2.345 174 Q HA 0.640 3.085 4.340 -3.158 0.000 0.275 174 Q C -0.952 174.905 176.000 -0.238 0.000 1.063 174 Q CA -0.839 54.727 55.803 -0.394 0.000 0.819 174 Q CB 1.763 30.146 28.738 -0.591 0.000 1.356 174 Q HN 0.773 nan 8.270 nan 0.000 0.418 175 G N 0.924 109.656 108.800 -0.114 0.000 2.879 175 G HA2 -0.044 2.021 3.960 -3.158 0.000 0.686 175 G HA3 -0.044 2.021 3.960 -3.158 0.000 0.686 175 G C 0.289 175.171 174.900 -0.029 0.000 1.115 175 G CA -0.131 44.937 45.100 -0.053 0.000 0.770 175 G HN 0.890 nan 8.290 nan 0.000 0.601 176 A N 1.691 124.507 122.820 -0.006 0.000 1.873 176 A HA 0.165 2.591 4.320 -3.158 0.000 0.215 176 A C 2.855 180.442 177.584 0.004 0.000 1.186 176 A CA 2.926 54.964 52.037 0.003 0.000 0.616 176 A CB -0.782 18.223 19.000 0.008 0.000 0.823 176 A HN 2.426 nan 8.150 nan 0.000 0.442 177 S N -0.116 115.589 115.700 0.008 0.000 2.423 177 S HA 0.154 2.730 4.470 -3.158 0.000 0.231 177 S C 1.720 176.326 174.600 0.009 0.000 1.014 177 S CA 1.087 59.296 58.200 0.014 0.000 0.965 177 S CB -0.426 62.788 63.200 0.024 0.000 0.785 177 S HN 0.919 nan 8.310 nan 0.000 0.495 178 A N 0.312 123.130 122.820 -0.004 0.000 2.251 178 A HA 0.607 3.033 4.320 -3.158 0.000 0.209 178 A C 1.689 179.260 177.584 -0.021 0.000 1.187 178 A CA 0.577 52.604 52.037 -0.017 0.000 0.823 178 A CB -0.932 18.049 19.000 -0.032 0.000 0.846 178 A HN 1.396 nan 8.150 nan 0.000 0.486 179 G N -1.448 107.347 108.800 -0.008 0.000 2.391 179 G HA2 0.137 2.203 3.960 -3.158 0.000 0.204 179 G HA3 0.137 2.203 3.960 -3.158 0.000 0.204 179 G C 0.667 175.581 174.900 0.023 0.000 1.012 179 G CA 0.000 45.104 45.100 0.007 0.000 0.651 179 G HN 1.610 nan 8.290 nan 0.000 0.494 180 A N 0.745 123.569 122.820 0.008 0.000 2.587 180 A HA 0.520 2.945 4.320 -3.158 0.000 0.233 180 A C 1.607 179.220 177.584 0.049 0.000 1.049 180 A CA 1.936 53.994 52.037 0.035 0.000 0.754 180 A CB 0.242 19.238 19.000 -0.007 0.000 0.977 180 A HN 1.853 nan 8.150 nan 0.000 0.509 181 S N 1.270 117.017 115.700 0.078 0.000 2.575 181 S HA 0.325 2.901 4.470 -3.158 0.000 0.230 181 S C 0.482 175.096 174.600 0.023 0.000 1.062 181 S CA -0.040 58.183 58.200 0.038 0.000 0.913 181 S CB -0.004 63.211 63.200 0.026 0.000 0.837 181 S HN 0.625 nan 8.310 nan 0.000 0.487 182 M N 2.258 121.895 119.600 0.062 0.000 2.436 182 M HA 0.427 3.012 4.480 -3.158 0.000 0.331 182 M C 0.838 177.205 176.300 0.112 0.000 1.135 182 M CA -0.465 54.840 55.300 0.007 0.000 0.987 182 M CB 2.282 34.752 32.600 -0.218 0.000 1.687 182 M HN 0.286 nan 8.290 nan 0.000 0.445 183 S N -0.259 115.487 115.700 0.076 0.000 2.425 183 S HA -0.030 2.545 4.470 -3.158 0.000 0.225 183 S C 0.639 175.247 174.600 0.014 0.000 1.024 183 S CA 0.287 58.520 58.200 0.055 0.000 0.951 183 S CB -0.450 62.785 63.200 0.058 0.000 0.796 183 S HN 0.804 nan 8.310 nan 0.000 0.498 184 H N 2.543 121.524 119.070 -0.148 0.000 3.001 184 H HA 0.304 2.964 4.556 -3.160 0.000 0.334 184 H C 0.329 175.729 175.328 0.119 0.000 1.034 184 H CA 0.537 56.455 56.048 -0.218 0.000 1.420 184 H CB 0.358 30.084 29.762 -0.060 0.000 1.405 184 H HN 0.268 nan 8.280 nan 0.000 0.593 185 S N 4.206 119.952 115.700 0.077 0.000 2.549 185 S HA 0.090 2.666 4.470 -3.158 0.000 0.286 185 S C -0.848 173.967 174.600 0.357 0.000 1.314 185 S CA 0.162 58.444 58.200 0.136 0.000 1.062 185 S CB -0.180 63.020 63.200 0.001 0.000 0.865 185 S HN 0.868 nan 8.310 nan 0.000 0.498 186 H N 0.343 119.447 119.070 0.057 0.000 2.984 186 H HA 0.443 3.104 4.556 -3.158 0.000 0.298 186 H C -1.354 173.924 175.328 -0.083 0.000 1.378 186 H CA -0.554 55.506 56.048 0.021 0.000 1.241 186 H CB 0.188 29.993 29.762 0.071 0.000 1.894 186 H HN 0.613 nan 8.280 nan 0.000 0.511 187 S N 0.918 116.516 115.700 -0.169 0.000 2.841 187 S HA 0.731 3.307 4.470 -3.158 0.000 0.318 187 S C -0.638 173.777 174.600 -0.309 0.000 1.127 187 S CA -0.933 57.066 58.200 -0.335 0.000 0.883 187 S CB 2.977 66.061 63.200 -0.194 0.000 1.271 187 S HN 0.751 nan 8.310 nan 0.000 0.567 188 Q N -0.733 118.703 119.800 -0.606 0.000 2.565 188 Q HA 0.591 3.036 4.340 -3.158 0.000 0.294 188 Q C -1.715 173.931 176.000 -0.590 0.000 1.005 188 Q CA -0.664 54.760 55.803 -0.631 0.000 0.771 188 Q CB 2.511 30.672 28.738 -0.962 0.000 1.486 188 Q HN 0.693 nan 8.270 nan 0.000 0.422 189 M N 1.604 121.069 119.600 -0.225 0.000 2.386 189 M HA 0.554 3.139 4.480 -3.158 0.000 0.293 189 M C -1.364 174.994 176.300 0.097 0.000 1.120 189 M CA -0.650 54.595 55.300 -0.092 0.000 0.909 189 M CB 2.496 35.041 32.600 -0.090 0.000 1.661 189 M HN 0.564 nan 8.290 nan 0.000 0.452 190 M N 2.864 122.505 119.600 0.068 0.000 2.142 190 M HA 0.718 3.303 4.480 -3.158 0.000 0.299 190 M C -1.421 174.825 176.300 -0.089 0.000 0.960 190 M CA -0.140 55.141 55.300 -0.032 0.000 0.920 190 M CB 1.700 34.242 32.600 -0.097 0.000 1.541 190 M HN 0.754 nan 8.290 nan 0.000 0.429 191 A N 6.316 129.078 122.820 -0.097 0.000 2.276 191 A HA 0.825 3.251 4.320 -3.158 0.000 0.316 191 A C -1.303 176.116 177.584 -0.276 0.000 1.229 191 A CA -0.599 51.352 52.037 -0.144 0.000 0.851 191 A CB 0.305 19.291 19.000 -0.023 0.000 1.165 191 A HN 0.885 nan 8.150 nan 0.000 0.513 192 L N 3.885 124.989 121.223 -0.198 0.000 2.342 192 L HA 0.518 2.963 4.340 -3.158 0.000 0.271 192 L C -1.612 175.167 176.870 -0.151 0.000 1.008 192 L CA -2.041 52.688 54.840 -0.186 0.000 0.818 192 L CB 2.438 44.462 42.059 -0.058 0.000 1.296 192 L HN 0.510 nan 8.230 nan 0.000 0.427 193 P HA -0.017 nan 4.420 nan 0.000 0.241 193 P C -0.053 177.257 177.300 0.017 0.000 1.191 193 P CA 0.549 63.632 63.100 -0.028 0.000 0.771 193 P CB 0.400 32.118 31.700 0.031 0.000 0.929 194 V N -4.489 115.428 119.914 0.006 0.000 3.167 194 V HA 0.548 2.773 4.120 -3.158 0.000 0.310 194 V C -0.522 175.586 176.094 0.025 0.000 1.207 194 V CA -1.297 61.013 62.300 0.017 0.000 1.059 194 V CB 2.015 33.839 31.823 0.001 0.000 1.079 194 V HN -0.357 nan 8.190 nan 0.000 0.446 195 V N 3.772 123.687 119.914 0.003 0.000 2.385 195 V HA 0.413 2.638 4.120 -3.158 0.000 0.269 195 V C -1.570 174.469 176.094 -0.092 0.000 1.043 195 V CA -0.970 61.302 62.300 -0.047 0.000 0.906 195 V CB 0.815 32.606 31.823 -0.053 0.000 0.995 195 V HN 1.002 nan 8.190 nan 0.000 0.467 196 P HA 0.244 nan 4.420 nan 0.000 0.274 196 P C -2.291 174.936 177.300 -0.122 0.000 1.260 196 P CA -1.453 61.574 63.100 -0.122 0.000 0.793 196 P CB 0.286 31.916 31.700 -0.116 0.000 1.048 197 P HA -0.178 nan 4.420 nan 0.000 0.216 197 P C 1.672 178.938 177.300 -0.056 0.000 1.153 197 P CA 2.352 65.420 63.100 -0.054 0.000 0.858 197 P CB -0.615 31.066 31.700 -0.032 0.000 0.789 198 T N -3.253 111.261 114.554 -0.066 0.000 2.777 198 T HA -0.093 2.363 4.350 -3.158 0.000 0.266 198 T C 1.818 176.472 174.700 -0.076 0.000 1.040 198 T CA 1.274 63.347 62.100 -0.044 0.000 1.141 198 T CB -1.468 67.407 68.868 0.013 0.000 0.868 198 T HN -0.112 nan 8.240 nan 0.000 0.444 199 V N 1.507 121.316 119.914 -0.175 0.000 2.379 199 V HA -0.138 2.087 4.120 -3.158 0.000 0.245 199 V C 3.028 179.059 176.094 -0.104 0.000 1.044 199 V CA 1.677 63.851 62.300 -0.211 0.000 1.036 199 V CB -1.144 30.382 31.823 -0.495 0.000 0.664 199 V HN 0.483 nan 8.190 nan 0.000 0.453 200 S N 0.650 116.294 115.700 -0.094 0.000 2.404 200 S HA -0.293 2.282 4.470 -3.158 0.000 0.230 200 S C 2.273 176.866 174.600 -0.012 0.000 1.046 200 S CA 2.352 60.527 58.200 -0.041 0.000 1.135 200 S CB -0.518 62.662 63.200 -0.034 0.000 1.056 200 S HN 0.651 nan 8.310 nan 0.000 0.426 201 S N 0.711 116.403 115.700 -0.012 0.000 2.374 201 S HA -0.180 2.395 4.470 -3.158 0.000 0.227 201 S C 1.875 176.482 174.600 0.012 0.000 1.037 201 S CA 1.615 59.816 58.200 0.002 0.000 1.024 201 S CB -0.400 62.800 63.200 0.000 0.000 0.861 201 S HN 0.497 nan 8.310 nan 0.000 0.456 202 R N 1.096 121.601 120.500 0.008 0.000 2.091 202 R HA -0.037 2.408 4.340 -3.158 0.000 0.238 202 R C 2.121 178.466 176.300 0.074 0.000 1.136 202 R CA 1.250 57.368 56.100 0.030 0.000 0.959 202 R CB -0.442 29.874 30.300 0.027 0.000 0.856 202 R HN 0.364 nan 8.270 nan 0.000 0.437 203 L N 0.332 121.599 121.223 0.073 0.000 2.093 203 L HA -0.180 2.265 4.340 -3.158 0.000 0.208 203 L C 1.837 178.779 176.870 0.120 0.000 1.085 203 L CA 1.298 56.221 54.840 0.139 0.000 0.755 203 L CB -0.403 41.717 42.059 0.101 0.000 0.904 203 L HN 0.266 nan 8.230 nan 0.000 0.435 204 D N -0.151 120.284 120.400 0.059 0.000 2.103 204 D HA -0.106 2.640 4.640 -3.158 0.000 0.199 204 D C 2.120 178.427 176.300 0.011 0.000 0.978 204 D CA 1.448 55.465 54.000 0.029 0.000 0.829 204 D CB -0.417 40.397 40.800 0.024 0.000 0.981 204 D HN 0.282 nan 8.370 nan 0.000 0.464 205 G N 0.461 109.274 108.800 0.023 0.000 2.446 205 G HA2 -0.278 1.788 3.960 -3.158 0.000 0.217 205 G HA3 -0.278 1.788 3.960 -3.158 0.000 0.217 205 G C 1.733 176.660 174.900 0.044 0.000 1.168 205 G CA 2.218 47.332 45.100 0.023 0.000 0.771 205 G HN 0.427 nan 8.290 nan 0.000 0.551 206 T N -0.615 113.971 114.554 0.053 0.000 2.812 206 T HA -0.038 2.417 4.350 -3.158 0.000 0.264 206 T C 2.146 176.767 174.700 -0.132 0.000 1.042 206 T CA 1.697 63.851 62.100 0.089 0.000 1.140 206 T CB -0.252 68.750 68.868 0.223 0.000 0.870 206 T HN 0.397 nan 8.240 nan 0.000 0.445 207 K N 1.330 121.475 120.400 -0.425 0.000 2.020 207 K HA -0.255 2.170 4.320 -3.158 0.000 0.212 207 K C 2.357 178.742 176.600 -0.358 0.000 1.050 207 K CA 2.093 57.787 56.287 -0.989 0.000 0.929 207 K CB -0.542 31.646 32.500 -0.520 0.000 0.714 207 K HN 0.412 nan 8.250 nan 0.000 0.443 208 D N -0.548 119.770 120.400 -0.137 0.000 2.144 208 D HA -0.212 2.534 4.640 -3.158 0.000 0.199 208 D C 1.857 178.147 176.300 -0.016 0.000 0.984 208 D CA 1.039 55.009 54.000 -0.049 0.000 0.834 208 D CB -0.095 40.698 40.800 -0.011 0.000 0.955 208 D HN 0.375 nan 8.370 nan 0.000 0.465 209 Y N 0.022 120.278 120.300 -0.073 0.000 2.200 209 Y HA -0.189 2.467 4.550 -3.156 0.000 0.290 209 Y C 2.125 178.007 175.900 -0.030 0.000 1.137 209 Y CA 1.551 59.624 58.100 -0.046 0.000 1.163 209 Y CB -0.601 37.846 38.460 -0.020 0.000 0.988 209 Y HN -0.073 nan 8.280 nan 0.000 0.518 210 F N 1.152 121.076 119.950 -0.043 0.000 2.171 210 F HA -0.180 2.455 4.527 -3.154 0.000 0.300 210 F C 2.083 177.807 175.800 -0.127 0.000 1.090 210 F CA 1.988 59.948 58.000 -0.067 0.000 1.293 210 F CB -0.250 38.697 39.000 -0.089 0.000 1.013 210 F HN 0.082 nan 8.300 nan 0.000 0.486 211 E N -0.259 119.911 120.200 -0.050 0.000 2.338 211 E HA -0.166 2.290 4.350 -3.158 0.000 0.197 211 E C 1.922 178.403 176.600 -0.198 0.000 1.007 211 E CA 0.711 57.054 56.400 -0.096 0.000 0.849 211 E CB 0.023 29.701 29.700 -0.038 0.000 0.774 211 E HN 0.445 nan 8.360 nan 0.000 0.506 212 E N -0.225 119.810 120.200 -0.276 0.000 2.013 212 E HA -0.085 2.371 4.350 -3.158 0.000 0.194 212 E C 2.250 178.633 176.600 -0.362 0.000 0.973 212 E CA 1.685 57.891 56.400 -0.324 0.000 0.842 212 E CB -0.712 28.724 29.700 -0.440 0.000 0.801 212 E HN 0.256 nan 8.360 nan 0.000 0.476 213 T N -1.989 112.274 114.554 -0.485 0.000 3.129 213 T HA 0.218 2.673 4.350 -3.158 0.000 0.251 213 T C 1.255 175.733 174.700 -0.370 0.000 1.117 213 T CA 0.933 62.804 62.100 -0.382 0.000 1.034 213 T CB -0.034 68.609 68.868 -0.375 0.000 0.968 213 T HN 0.408 nan 8.240 nan 0.000 0.526 214 G N 1.321 109.791 108.800 -0.550 0.000 2.168 214 G HA2 -0.244 1.821 3.960 -3.158 0.000 0.257 214 G HA3 -0.244 1.821 3.960 -3.158 0.000 0.257 214 G C -0.157 174.339 174.900 -0.672 0.000 0.997 214 G CA 0.409 45.031 45.100 -0.796 0.000 0.708 214 G HN 0.701 nan 8.290 nan 0.000 0.520 215 K N -0.766 119.434 120.400 -0.334 0.000 2.371 215 K HA 0.517 2.942 4.320 -3.158 0.000 0.251 215 K C 0.041 176.887 176.600 0.409 0.000 0.934 215 K CA -0.698 55.634 56.287 0.075 0.000 0.798 215 K CB 2.290 34.839 32.500 0.082 0.000 1.204 215 K HN 0.274 nan 8.250 nan 0.000 0.427 216 C N 3.721 123.272 119.300 0.419 0.000 2.624 216 C HA 0.050 2.616 4.460 -3.158 0.000 0.397 216 C C 2.263 177.412 174.990 0.264 0.000 1.331 216 C CA -0.555 58.700 59.018 0.395 0.000 1.716 216 C CB -1.709 26.184 27.740 0.255 0.000 2.452 216 C HN 1.076 nan 8.230 nan 0.000 0.586 217 C N 4.868 124.264 119.300 0.160 0.000 2.413 217 C HA -0.110 2.455 4.460 -3.158 0.000 0.277 217 C C 2.303 177.319 174.990 0.044 0.000 1.265 217 C CA 0.969 59.932 59.018 -0.093 0.000 1.752 217 C CB -1.769 25.663 27.740 -0.512 0.000 1.998 217 C HN 0.893 nan 8.230 nan 0.000 0.489 218 L N 0.335 121.661 121.223 0.172 0.000 2.141 218 L HA -0.102 2.343 4.340 -3.158 0.000 0.209 218 L C 2.916 179.970 176.870 0.308 0.000 1.094 218 L CA 1.344 56.345 54.840 0.269 0.000 0.763 218 L CB -0.815 41.491 42.059 0.411 0.000 0.908 218 L HN 0.437 nan 8.230 nan 0.000 0.437 219 C N 0.253 119.707 119.300 0.258 0.000 2.432 219 C HA -0.110 2.456 4.460 -3.158 0.000 0.282 219 C C 2.035 177.089 174.990 0.106 0.000 1.388 219 C CA 0.543 59.657 59.018 0.161 0.000 1.777 219 C CB -0.833 26.972 27.740 0.108 0.000 1.882 219 C HN 0.465 nan 8.230 nan 0.000 0.520 220 E N 0.659 120.911 120.200 0.086 0.000 2.368 220 E HA 0.190 2.645 4.350 -3.158 0.000 0.188 220 E C 1.740 178.337 176.600 -0.005 0.000 1.061 220 E CA 0.142 56.556 56.400 0.023 0.000 0.933 220 E CB 0.050 29.747 29.700 -0.006 0.000 1.091 220 E HN 0.612 nan 8.360 nan 0.000 0.458 221 A N 1.689 124.558 122.820 0.082 0.000 1.948 221 A HA -0.244 2.181 4.320 -3.158 0.000 0.220 221 A C 1.903 179.518 177.584 0.050 0.000 1.177 221 A CA 1.350 53.479 52.037 0.153 0.000 0.636 221 A CB -0.157 18.968 19.000 0.209 0.000 0.815 221 A HN 0.102 nan 8.150 nan 0.000 0.449 222 K N -0.256 120.154 120.400 0.016 0.000 2.487 222 K HA 0.116 2.541 4.320 -3.158 0.000 0.192 222 K C 0.745 177.297 176.600 -0.080 0.000 1.027 222 K CA 0.750 57.027 56.287 -0.017 0.000 1.054 222 K CB 0.152 32.656 32.500 0.006 0.000 0.824 222 K HN 0.371 nan 8.250 nan 0.000 0.510 223 S N -0.083 115.547 115.700 -0.117 0.000 2.701 223 S HA 0.189 2.764 4.470 -3.158 0.000 0.242 223 S C 0.824 175.261 174.600 -0.272 0.000 1.025 223 S CA -0.257 57.849 58.200 -0.157 0.000 1.016 223 S CB 0.478 63.616 63.200 -0.104 0.000 0.977 223 S HN 0.110 nan 8.310 nan 0.000 0.546 224 K N 0.318 120.490 120.400 -0.379 0.000 2.544 224 K HA 0.288 2.713 4.320 -3.158 0.000 0.213 224 K C -0.207 175.913 176.600 -0.800 0.000 1.392 224 K CA 0.349 56.253 56.287 -0.639 0.000 0.980 224 K CB 0.502 32.557 32.500 -0.741 0.000 1.177 224 K HN 0.298 nan 8.250 nan 0.000 0.570 225 H N -0.605 118.283 119.070 -0.304 0.000 2.710 225 H HA 0.357 3.020 4.556 -3.156 0.000 0.361 225 H C -0.641 174.446 175.328 -0.401 0.000 1.175 225 H CA -0.813 55.050 56.048 -0.309 0.000 1.206 225 H CB 0.886 30.554 29.762 -0.156 0.000 1.750 225 H HN -0.212 nan 8.280 nan 0.000 0.553 226 F N 1.034 121.041 119.950 0.095 0.000 2.368 226 F HA 0.157 2.789 4.527 -3.158 0.000 0.362 226 F C 0.497 176.309 175.800 0.021 0.000 1.137 226 F CA -0.547 57.470 58.000 0.029 0.000 1.161 226 F CB 0.494 39.486 39.000 -0.013 0.000 1.265 226 F HN 0.039 nan 8.300 nan 0.000 0.530 227 V N 5.716 125.714 119.914 0.140 0.000 2.572 227 V HA 0.020 2.246 4.120 -3.158 0.000 0.291 227 V C 0.986 177.142 176.094 0.102 0.000 1.039 227 V CA 0.545 62.908 62.300 0.105 0.000 1.055 227 V CB 0.813 32.680 31.823 0.073 0.000 0.969 227 V HN 0.755 nan 8.190 nan 0.000 0.482 228 I N 2.247 122.868 120.570 0.085 0.000 3.366 228 I HA 0.314 2.589 4.170 -3.158 0.000 0.267 228 I C 0.066 176.221 176.117 0.065 0.000 1.149 228 I CA 0.447 61.789 61.300 0.069 0.000 1.436 228 I CB 0.522 38.558 38.000 0.060 0.000 1.379 228 I HN 0.608 nan 8.210 nan 0.000 0.460 229 D N -0.041 120.401 120.400 0.071 0.000 2.654 229 D HA 0.381 3.127 4.640 -3.158 0.000 0.231 229 D C -1.400 174.954 176.300 0.089 0.000 1.239 229 D CA -0.569 53.474 54.000 0.071 0.000 0.790 229 D CB 1.982 42.820 40.800 0.064 0.000 1.480 229 D HN 0.199 nan 8.370 nan 0.000 0.442 230 E N -0.607 119.645 120.200 0.086 0.000 2.372 230 E HA 0.708 3.163 4.350 -3.158 0.000 0.279 230 E C -1.324 175.330 176.600 0.089 0.000 0.946 230 E CA -0.990 55.474 56.400 0.105 0.000 0.769 230 E CB 1.755 31.504 29.700 0.082 0.000 1.230 230 E HN 0.337 nan 8.360 nan 0.000 0.442 231 S N 0.872 116.643 115.700 0.117 0.000 2.798 231 S HA 0.333 2.909 4.470 -3.158 0.000 0.312 231 S C 0.708 175.286 174.600 -0.038 0.000 1.122 231 S CA -0.645 57.596 58.200 0.070 0.000 0.949 231 S CB 1.224 64.510 63.200 0.142 0.000 1.235 231 S HN 0.473 nan 8.310 nan 0.000 0.552 232 S N 0.836 116.441 115.700 -0.159 0.000 2.512 232 S HA -0.125 2.450 4.470 -3.158 0.000 0.253 232 S C 0.549 174.695 174.600 -0.757 0.000 0.984 232 S CA 1.296 59.227 58.200 -0.449 0.000 0.962 232 S CB -0.645 62.193 63.200 -0.605 0.000 0.747 232 S HN 0.770 nan 8.310 nan 0.000 0.525 233 H N -2.619 116.420 119.070 -0.052 0.000 3.787 233 H HA 0.374 3.041 4.556 -3.149 0.000 0.262 233 H C -0.350 174.665 175.328 -0.522 0.000 1.181 233 H CA -0.199 55.695 56.048 -0.256 0.000 1.159 233 H CB 0.418 29.983 29.762 -0.329 0.000 1.563 233 H HN 0.312 nan 8.280 nan 0.000 0.699 234 F N 0.159 120.190 119.950 0.136 0.000 2.640 234 F HA 0.489 3.104 4.527 -3.186 0.000 0.324 234 F C -0.305 175.533 175.800 0.064 0.000 1.077 234 F CA -1.222 56.834 58.000 0.092 0.000 0.965 234 F CB 2.972 42.026 39.000 0.091 0.000 1.351 234 F HN -0.283 nan 8.300 nan 0.000 0.487 235 V N 2.264 122.367 119.914 0.316 0.000 2.629 235 V HA 0.281 2.507 4.120 -3.158 0.000 0.263 235 V C -0.699 175.500 176.094 0.174 0.000 0.959 235 V CA -0.570 61.843 62.300 0.190 0.000 0.869 235 V CB 0.824 32.727 31.823 0.134 0.000 1.060 235 V HN 0.793 nan 8.190 nan 0.000 0.474 236 S N 5.735 121.523 115.700 0.147 0.000 2.558 236 S HA 0.546 3.122 4.470 -3.158 0.000 0.288 236 S C -0.093 174.569 174.600 0.103 0.000 1.318 236 S CA 0.304 58.568 58.200 0.106 0.000 1.056 236 S CB 1.315 64.556 63.200 0.068 0.000 0.853 236 S HN 1.904 nan 8.310 nan 0.000 0.505 237 V N -1.424 118.548 119.914 0.098 0.000 3.147 237 V HA 0.938 3.163 4.120 -3.158 0.000 0.306 237 V C -0.206 175.869 176.094 -0.031 0.000 1.209 237 V CA -1.013 61.318 62.300 0.051 0.000 1.023 237 V CB 1.211 33.051 31.823 0.028 0.000 1.059 237 V HN 1.367 nan 8.190 nan 0.000 0.435 238 A N 3.216 126.022 122.820 -0.024 0.000 2.328 238 A HA 0.916 3.341 4.320 -3.158 0.000 0.284 238 A C -2.652 174.816 177.584 -0.194 0.000 1.160 238 A CA -1.678 50.306 52.037 -0.088 0.000 0.818 238 A CB 0.400 19.421 19.000 0.033 0.000 1.087 238 A HN 0.778 nan 8.150 nan 0.000 0.504 239 P HA 0.230 nan 4.420 nan 0.000 0.290 239 P C 0.608 177.894 177.300 -0.022 0.000 1.276 239 P CA -0.560 62.104 63.100 -0.727 0.000 0.808 239 P CB 0.570 31.069 31.700 -2.000 0.000 0.966 240 F N 3.925 124.025 119.950 0.251 0.000 2.082 240 F HA -0.264 2.367 4.527 -3.159 0.000 0.298 240 F C 1.013 176.937 175.800 0.205 0.000 1.091 240 F CA 2.432 60.517 58.000 0.141 0.000 1.230 240 F CB -0.268 38.670 39.000 -0.104 0.000 0.983 240 F HN 0.381 nan 8.300 nan 0.000 0.485 241 A N -0.279 122.615 122.820 0.124 0.000 2.956 241 A HA 0.725 3.150 4.320 -3.158 0.000 0.294 241 A C 0.313 177.923 177.584 0.044 0.000 0.993 241 A CA -0.031 52.103 52.037 0.161 0.000 1.032 241 A CB -1.147 17.967 19.000 0.190 0.000 1.129 241 A HN 0.526 nan 8.150 nan 0.000 0.505 242 A N -0.083 122.729 122.820 -0.013 0.000 2.561 242 A HA 0.387 2.812 4.320 -3.158 0.000 0.234 242 A C 1.373 178.853 177.584 -0.175 0.000 1.055 242 A CA 0.943 52.899 52.037 -0.134 0.000 0.756 242 A CB -0.030 18.874 19.000 -0.160 0.000 0.986 242 A HN 0.525 nan 8.150 nan 0.000 0.505 243 T N 1.208 115.650 114.554 -0.187 0.000 2.857 243 T HA 0.041 2.496 4.350 -3.158 0.000 0.266 243 T C -0.058 174.308 174.700 -0.556 0.000 1.048 243 T CA 1.571 63.381 62.100 -0.482 0.000 1.139 243 T CB -0.292 68.075 68.868 -0.835 0.000 0.874 243 T HN 0.571 nan 8.240 nan 0.000 0.455 244 Y N 1.174 121.439 120.300 -0.059 0.000 2.429 244 Y HA 0.414 3.068 4.550 -3.159 0.000 0.342 244 Y C -2.443 173.440 175.900 -0.029 0.000 1.004 244 Y CA -3.501 54.585 58.100 -0.022 0.000 1.075 244 Y CB 0.857 39.323 38.460 0.011 0.000 1.214 244 Y HN -0.142 nan 8.280 nan 0.000 0.455 245 P HA -0.032 nan 4.420 nan 0.000 0.263 245 P C -0.364 177.001 177.300 0.108 0.000 1.195 245 P CA 0.515 63.608 63.100 -0.012 0.000 0.762 245 P CB 0.181 31.776 31.700 -0.175 0.000 0.799 246 F N -1.430 118.427 119.950 -0.155 0.000 2.988 246 F HA -0.211 2.420 4.527 -3.159 0.000 0.287 246 F C 0.996 176.783 175.800 -0.022 0.000 0.781 246 F CA 1.048 58.986 58.000 -0.104 0.000 1.221 246 F CB -1.906 37.003 39.000 -0.151 0.000 1.392 246 F HN 0.373 nan 8.300 nan 0.000 0.425 247 E N 1.395 121.663 120.200 0.114 0.000 2.413 247 E HA 0.396 2.851 4.350 -3.158 0.000 0.263 247 E C -0.042 176.611 176.600 0.088 0.000 1.015 247 E CA 0.030 56.527 56.400 0.161 0.000 0.916 247 E CB 0.537 30.363 29.700 0.209 0.000 0.947 247 E HN 0.392 nan 8.360 nan 0.000 0.440 248 I N 4.120 124.798 120.570 0.181 0.000 2.498 248 I HA 0.285 2.561 4.170 -3.158 0.000 0.290 248 I C -1.069 175.293 176.117 0.408 0.000 1.032 248 I CA -0.936 60.462 61.300 0.162 0.000 1.073 248 I CB 1.217 39.288 38.000 0.118 0.000 1.251 248 I HN 0.505 nan 8.210 nan 0.000 0.426 249 W N 6.438 127.769 121.300 0.052 0.000 2.529 249 W HA 0.566 3.339 4.660 -3.144 0.000 0.321 249 W C -0.402 176.138 176.519 0.034 0.000 1.047 249 W CA -1.094 56.314 57.345 0.105 0.000 1.216 249 W CB 1.130 30.585 29.460 -0.009 0.000 1.357 249 W HN 0.163 nan 8.180 nan 0.000 0.489 250 I N 5.066 125.769 120.570 0.223 0.000 2.336 250 I HA 0.339 2.614 4.170 -3.158 0.000 0.292 250 I C -0.135 176.016 176.117 0.057 0.000 0.991 250 I CA -0.644 60.681 61.300 0.043 0.000 1.227 250 I CB 0.803 38.685 38.000 -0.197 0.000 1.366 250 I HN 0.113 nan 8.210 nan 0.000 0.466 251 I N 8.614 129.298 120.570 0.190 0.000 2.410 251 I HA 0.316 2.592 4.170 -3.158 0.000 0.286 251 I C -2.277 174.053 176.117 0.355 0.000 1.009 251 I CA -2.221 59.158 61.300 0.131 0.000 1.111 251 I CB 1.861 39.895 38.000 0.057 0.000 1.262 251 I HN 0.229 nan 8.210 nan 0.000 0.443 252 P HA 0.041 nan 4.420 nan 0.000 0.263 252 P C 0.118 177.414 177.300 -0.006 0.000 1.195 252 P CA 0.101 63.087 63.100 -0.189 0.000 0.762 252 P CB 0.807 32.419 31.700 -0.146 0.000 0.799 253 K N 1.703 122.025 120.400 -0.129 0.000 1.978 253 K HA -0.125 2.300 4.320 -3.158 0.000 0.214 253 K C 0.409 177.009 176.600 0.000 0.000 1.049 253 K CA 1.420 57.703 56.287 -0.008 0.000 0.939 253 K CB -0.386 32.099 32.500 -0.025 0.000 0.721 253 K HN 0.550 nan 8.250 nan 0.000 0.441 254 D N 0.168 120.550 120.400 -0.029 0.000 2.346 254 D HA -0.057 2.688 4.640 -3.158 0.000 0.236 254 D C 0.028 176.283 176.300 -0.076 0.000 1.259 254 D CA 0.405 54.398 54.000 -0.011 0.000 0.898 254 D CB 0.219 41.024 40.800 0.008 0.000 1.178 254 D HN 0.131 nan 8.370 nan 0.000 0.457 255 H N -0.578 118.401 119.070 -0.151 0.000 2.969 255 H HA 0.341 3.010 4.556 -3.145 0.000 0.269 255 H C -0.848 174.420 175.328 -0.100 0.000 1.223 255 H CA -0.351 55.539 56.048 -0.264 0.000 1.400 255 H CB -0.090 29.591 29.762 -0.136 0.000 1.500 255 H HN -0.000 nan 8.280 nan 0.000 0.486 256 S N 3.439 118.988 115.700 -0.250 0.000 2.475 256 S HA 0.067 2.643 4.470 -3.158 0.000 0.249 256 S C 0.996 175.678 174.600 0.137 0.000 1.298 256 S CA -0.705 57.568 58.200 0.122 0.000 1.125 256 S CB 0.920 64.412 63.200 0.488 0.000 1.054 256 S HN 0.638 nan 8.310 nan 0.000 0.484 257 S N 2.168 117.778 115.700 -0.151 0.000 2.571 257 S HA -0.050 2.525 4.470 -3.158 0.000 0.245 257 S C 0.298 174.880 174.600 -0.030 0.000 0.976 257 S CA 0.838 58.952 58.200 -0.144 0.000 0.954 257 S CB -0.216 62.855 63.200 -0.215 0.000 0.756 257 S HN 0.670 nan 8.310 nan 0.000 0.535 258 H N -0.862 118.346 119.070 0.230 0.000 3.018 258 H HA 0.165 2.810 4.556 -3.185 0.000 0.334 258 H C 0.236 175.601 175.328 0.061 0.000 0.983 258 H CA -0.938 55.203 56.048 0.154 0.000 1.363 258 H CB 0.773 30.549 29.762 0.023 0.000 1.668 258 H HN 0.149 nan 8.280 nan 0.000 0.513 259 F N 4.317 124.107 119.950 -0.267 0.000 2.091 259 F HA -0.245 4.206 4.527 -0.127 0.000 0.299 259 F C 2.432 178.039 175.800 -0.321 0.000 1.103 259 F CA 2.342 59.716 58.000 -1.044 0.000 1.228 259 F CB -0.258 38.204 39.000 -0.896 0.000 0.984 259 F HN 0.792 nan 8.300 nan 0.000 0.477 260 H N -2.196 116.672 119.070 -0.337 0.000 2.568 260 H HA -0.114 2.496 4.556 -3.243 0.000 0.281 260 H C 1.395 176.594 175.328 -0.215 0.000 1.028 260 H CA 1.349 57.199 56.048 -0.330 0.000 1.199 260 H CB -1.093 28.593 29.762 -0.128 0.000 1.352 260 H HN 0.609 nan 8.280 nan 0.000 0.605 261 H N -0.178 118.739 119.070 -0.255 0.000 2.524 261 H HA 0.088 2.733 4.556 -3.185 0.000 0.280 261 H C -0.020 175.157 175.328 -0.252 0.000 1.018 261 H CA -0.666 55.240 56.048 -0.237 0.000 1.165 261 H CB 0.308 30.070 29.762 -0.000 0.000 1.411 261 H HN 0.265 nan 8.280 nan 0.000 0.569 262 L N 3.383 124.406 121.223 -0.335 0.000 2.513 262 L HA -0.019 2.427 4.340 -3.158 0.000 0.272 262 L C 0.322 177.055 176.870 -0.227 0.000 1.187 262 L CA 0.317 54.968 54.840 -0.315 0.000 0.895 262 L CB 0.299 41.989 42.059 -0.616 0.000 1.147 262 L HN 0.297 nan 8.230 nan 0.000 0.483 263 D N 1.672 121.980 120.400 -0.153 0.000 2.442 263 D HA 0.181 2.926 4.640 -3.158 0.000 0.254 263 D C -0.046 176.203 176.300 -0.085 0.000 1.069 263 D CA -0.576 53.341 54.000 -0.139 0.000 1.017 263 D CB 0.887 41.595 40.800 -0.154 0.000 1.172 263 D HN 0.396 nan 8.370 nan 0.000 0.561 264 D N -0.079 120.279 120.400 -0.069 0.000 2.087 264 D HA -0.135 2.610 4.640 -3.158 0.000 0.192 264 D C 2.098 178.396 176.300 -0.003 0.000 0.993 264 D CA 1.204 55.184 54.000 -0.032 0.000 0.828 264 D CB -0.280 40.501 40.800 -0.031 0.000 0.968 264 D HN 0.216 nan 8.370 nan 0.000 0.448 265 V N 0.707 120.614 119.914 -0.011 0.000 2.295 265 V HA -0.227 1.999 4.120 -3.158 0.000 0.246 265 V C 2.242 178.364 176.094 0.046 0.000 1.049 265 V CA 1.596 63.912 62.300 0.027 0.000 1.024 265 V CB -0.366 31.474 31.823 0.029 0.000 0.648 265 V HN 0.196 nan 8.190 nan 0.000 0.447 266 K N 0.105 120.471 120.400 -0.057 0.000 2.097 266 K HA -0.075 2.350 4.320 -3.158 0.000 0.205 266 K C 2.348 179.055 176.600 0.178 0.000 1.050 266 K CA 1.300 57.574 56.287 -0.023 0.000 0.938 266 K CB -0.422 31.961 32.500 -0.194 0.000 0.718 266 K HN 0.458 nan 8.250 nan 0.000 0.442 267 A N 1.124 124.008 122.820 0.106 0.000 1.948 267 A HA -0.150 2.275 4.320 -3.158 0.000 0.220 267 A C 2.235 179.906 177.584 0.144 0.000 1.177 267 A CA 1.738 53.853 52.037 0.130 0.000 0.636 267 A CB -0.532 18.496 19.000 0.046 0.000 0.815 267 A HN 0.110 nan 8.150 nan 0.000 0.449 268 V N -0.289 119.696 119.914 0.119 0.000 3.235 268 V HA -0.096 2.130 4.120 -3.158 0.000 0.259 268 V C 1.967 178.156 176.094 0.158 0.000 1.133 268 V CA 1.646 64.013 62.300 0.113 0.000 1.128 268 V CB -0.452 31.418 31.823 0.080 0.000 0.757 268 V HN 0.658 nan 8.190 nan 0.000 0.469 269 D N 0.539 121.074 120.400 0.224 0.000 2.144 269 D HA -0.177 2.569 4.640 -3.158 0.000 0.200 269 D C 1.940 178.455 176.300 0.358 0.000 0.978 269 D CA 1.083 55.266 54.000 0.306 0.000 0.833 269 D CB 0.042 41.116 40.800 0.457 0.000 0.961 269 D HN 0.305 nan 8.370 nan 0.000 0.470 270 L N 0.030 121.498 121.223 0.409 0.000 2.072 270 L HA 0.189 2.634 4.340 -3.158 0.000 0.205 270 L C 2.237 179.149 176.870 0.071 0.000 1.079 270 L CA 2.142 57.118 54.840 0.226 0.000 0.752 270 L CB -1.125 41.068 42.059 0.223 0.000 0.906 270 L HN 0.135 nan 8.230 nan 0.000 0.436 271 G N -0.651 108.211 108.800 0.102 0.000 2.469 271 G HA2 -0.290 1.775 3.960 -3.158 0.000 0.219 271 G HA3 -0.290 1.775 3.960 -3.158 0.000 0.219 271 G C 1.519 176.449 174.900 0.050 0.000 1.150 271 G CA 0.724 45.860 45.100 0.060 0.000 0.763 271 G HN 0.606 nan 8.290 nan 0.000 0.561 272 G N 0.430 109.276 108.800 0.077 0.000 2.418 272 G HA2 -0.102 1.963 3.960 -3.158 0.000 0.217 272 G HA3 -0.102 1.963 3.960 -3.158 0.000 0.217 272 G C 1.719 176.650 174.900 0.053 0.000 1.158 272 G CA 1.056 46.196 45.100 0.067 0.000 0.771 272 G HN 0.401 nan 8.290 nan 0.000 0.545 273 L N 0.011 121.269 121.223 0.058 0.000 2.095 273 L HA 0.213 2.658 4.340 -3.158 0.000 0.204 273 L C 2.483 179.337 176.870 -0.026 0.000 1.080 273 L CA 1.178 56.038 54.840 0.033 0.000 0.759 273 L CB -0.625 41.470 42.059 0.060 0.000 0.914 273 L HN 0.182 nan 8.230 nan 0.000 0.439 274 L N 0.143 121.323 121.223 -0.071 0.000 2.012 274 L HA -0.237 2.208 4.340 -3.158 0.000 0.210 274 L C 2.579 179.412 176.870 -0.060 0.000 1.073 274 L CA 2.205 56.976 54.840 -0.115 0.000 0.748 274 L CB -0.964 41.002 42.059 -0.155 0.000 0.891 274 L HN 0.409 nan 8.230 nan 0.000 0.431 275 K N -0.841 119.549 120.400 -0.016 0.000 2.032 275 K HA -0.238 2.187 4.320 -3.158 0.000 0.209 275 K C 2.209 178.812 176.600 0.006 0.000 1.048 275 K CA 2.007 58.300 56.287 0.009 0.000 0.927 275 K CB -0.411 32.106 32.500 0.028 0.000 0.712 275 K HN 0.338 nan 8.250 nan 0.000 0.441 276 L N 1.097 122.326 121.223 0.011 0.000 2.083 276 L HA -0.168 2.277 4.340 -3.158 0.000 0.209 276 L C 2.227 179.103 176.870 0.010 0.000 1.083 276 L CA 1.595 56.446 54.840 0.018 0.000 0.752 276 L CB -0.285 41.791 42.059 0.029 0.000 0.899 276 L HN 0.274 nan 8.230 nan 0.000 0.433 277 M N -1.322 118.274 119.600 -0.008 0.000 2.156 277 M HA -0.111 2.475 4.480 -3.158 0.000 0.264 277 M C 2.332 178.609 176.300 -0.039 0.000 1.067 277 M CA 1.535 56.828 55.300 -0.013 0.000 1.131 277 M CB -1.032 31.553 32.600 -0.024 0.000 1.368 277 M HN 0.281 nan 8.290 nan 0.000 0.416 278 L N -0.377 120.801 121.223 -0.074 0.000 2.093 278 L HA -0.211 2.234 4.340 -3.158 0.000 0.208 278 L C 2.599 179.448 176.870 -0.034 0.000 1.085 278 L CA 1.118 55.889 54.840 -0.115 0.000 0.755 278 L CB -0.574 41.405 42.059 -0.133 0.000 0.904 278 L HN 0.396 nan 8.230 nan 0.000 0.435 279 Q N -0.112 119.686 119.800 -0.003 0.000 2.083 279 Q HA -0.176 2.270 4.340 -3.158 0.000 0.198 279 Q C 2.227 178.238 176.000 0.019 0.000 0.969 279 Q CA 1.158 56.971 55.803 0.017 0.000 0.838 279 Q CB 0.046 28.798 28.738 0.024 0.000 0.900 279 Q HN 0.427 nan 8.270 nan 0.000 0.436 280 K N 0.578 120.990 120.400 0.021 0.000 2.057 280 K HA -0.119 2.307 4.320 -3.158 0.000 0.207 280 K C 2.045 178.665 176.600 0.033 0.000 1.049 280 K CA 0.966 57.273 56.287 0.034 0.000 0.931 280 K CB -0.095 32.432 32.500 0.045 0.000 0.714 280 K HN 0.176 nan 8.250 nan 0.000 0.440 281 I N 0.932 121.513 120.570 0.019 0.000 2.127 281 I HA -0.338 1.938 4.170 -3.158 0.000 0.241 281 I C 2.482 178.600 176.117 0.000 0.000 1.075 281 I CA 1.407 62.712 61.300 0.009 0.000 1.334 281 I CB -0.363 37.623 38.000 -0.023 0.000 1.040 281 I HN 0.185 nan 8.210 nan 0.000 0.405 282 A N 0.492 123.320 122.820 0.012 0.000 1.902 282 A HA -0.273 2.153 4.320 -3.158 0.000 0.217 282 A C 2.230 179.824 177.584 0.017 0.000 1.181 282 A CA 2.082 54.134 52.037 0.025 0.000 0.623 282 A CB -0.481 18.545 19.000 0.043 0.000 0.818 282 A HN 0.303 nan 8.150 nan 0.000 0.443 283 K N -0.190 120.221 120.400 0.019 0.000 1.991 283 K HA -0.224 2.201 4.320 -3.158 0.000 0.212 283 K C 2.165 178.773 176.600 0.013 0.000 1.049 283 K CA 2.327 58.625 56.287 0.020 0.000 0.932 283 K CB -0.428 32.088 32.500 0.026 0.000 0.717 283 K HN 0.375 nan 8.250 nan 0.000 0.441 284 Q N -0.180 119.627 119.800 0.011 0.000 2.187 284 Q HA 0.136 2.582 4.340 -3.158 0.000 0.199 284 Q C 1.347 177.317 176.000 -0.050 0.000 0.957 284 Q CA 1.323 57.126 55.803 0.001 0.000 0.857 284 Q CB 0.208 28.965 28.738 0.032 0.000 0.929 284 Q HN 0.468 nan 8.270 nan 0.000 0.453 285 L N -0.032 121.145 121.223 -0.077 0.000 2.667 285 L HA 0.260 2.705 4.340 -3.158 0.000 0.232 285 L C 0.065 176.914 176.870 -0.035 0.000 1.138 285 L CA -0.165 54.611 54.840 -0.106 0.000 0.921 285 L CB -0.073 41.877 42.059 -0.181 0.000 1.180 285 L HN 0.218 nan 8.230 nan 0.000 0.487 286 N N 2.113 120.805 118.700 -0.013 0.000 2.726 286 N HA -0.253 2.593 4.740 -3.158 0.000 0.253 286 N C -0.103 175.418 175.510 0.019 0.000 1.059 286 N CA 0.845 53.898 53.050 0.006 0.000 0.701 286 N CB -1.253 37.237 38.487 0.005 0.000 0.899 286 N HN 0.435 nan 8.380 nan 0.000 0.548 287 D N -1.922 118.495 120.400 0.028 0.000 2.904 287 D HA -0.142 2.603 4.640 -3.158 0.000 0.231 287 D C -2.338 173.999 176.300 0.062 0.000 1.185 287 D CA 0.958 54.989 54.000 0.051 0.000 0.783 287 D CB 0.129 40.957 40.800 0.047 0.000 0.961 287 D HN 0.541 nan 8.370 nan 0.000 0.409 288 P HA 0.389 nan 4.420 nan 0.000 0.288 288 P C -2.481 174.895 177.300 0.128 0.000 1.267 288 P CA -1.394 61.753 63.100 0.079 0.000 0.815 288 P CB 1.234 32.972 31.700 0.063 0.000 0.989 289 P HA 0.052 nan 4.420 nan 0.000 0.272 289 P C -0.862 176.532 177.300 0.158 0.000 1.243 289 P CA 0.691 63.829 63.100 0.062 0.000 0.803 289 P CB 0.007 31.713 31.700 0.010 0.000 0.974 290 Y N -2.597 117.694 120.300 -0.015 0.000 2.689 290 Y HA 0.619 3.271 4.550 -3.163 0.000 0.333 290 Y C -1.620 174.248 175.900 -0.053 0.000 1.208 290 Y CA -1.245 56.845 58.100 -0.016 0.000 1.055 290 Y CB 0.994 39.471 38.460 0.029 0.000 1.304 290 Y HN 0.154 nan 8.280 nan 0.000 0.455 291 N N 1.580 120.410 118.700 0.217 0.000 2.607 291 N HA 0.260 3.105 4.740 -3.158 0.000 0.271 291 N C -1.866 173.766 175.510 0.203 0.000 1.142 291 N CA -0.712 52.386 53.050 0.079 0.000 0.810 291 N CB 0.910 39.396 38.487 -0.002 0.000 1.306 291 N HN 0.660 nan 8.380 nan 0.000 0.536 292 Y N 0.421 120.894 120.300 0.288 0.000 2.307 292 Y HA 0.839 3.490 4.550 -3.165 0.000 0.324 292 Y C -0.605 175.325 175.900 0.049 0.000 1.238 292 Y CA -1.177 57.011 58.100 0.148 0.000 1.280 292 Y CB 0.712 39.251 38.460 0.131 0.000 1.248 292 Y HN 0.155 nan 8.280 nan 0.000 0.508 293 M N 3.805 123.545 119.600 0.232 0.000 2.267 293 M HA 0.435 3.021 4.480 -3.158 0.000 0.289 293 M C -1.335 174.818 176.300 -0.244 0.000 1.043 293 M CA -0.550 54.718 55.300 -0.053 0.000 0.928 293 M CB 2.055 34.505 32.600 -0.249 0.000 1.613 293 M HN 0.625 nan 8.290 nan 0.000 0.450 294 I N 3.700 124.096 120.570 -0.291 0.000 2.371 294 I HA 0.230 2.506 4.170 -3.158 0.000 0.290 294 I C -0.123 175.720 176.117 -0.456 0.000 1.028 294 I CA -0.365 60.736 61.300 -0.331 0.000 1.345 294 I CB 0.479 38.189 38.000 -0.483 0.000 1.407 294 I HN 0.503 nan 8.210 nan 0.000 0.501 295 H N 4.366 123.253 119.070 -0.305 0.000 2.457 295 H HA 0.504 3.166 4.556 -3.156 0.000 0.335 295 H C -0.030 175.349 175.328 0.085 0.000 1.115 295 H CA -0.152 55.755 56.048 -0.235 0.000 1.219 295 H CB 2.268 31.573 29.762 -0.763 0.000 1.471 295 H HN 0.584 nan 8.280 nan 0.000 0.491 296 T N 0.761 115.501 114.554 0.310 0.000 2.646 296 T HA 0.282 2.738 4.350 -3.158 0.000 0.297 296 T C -1.018 173.857 174.700 0.292 0.000 1.363 296 T CA -0.451 61.848 62.100 0.331 0.000 1.056 296 T CB 0.580 69.583 68.868 0.224 0.000 1.779 296 T HN 0.596 nan 8.240 nan 0.000 0.459 297 S N 1.347 117.129 115.700 0.137 0.000 2.532 297 S HA 0.815 3.391 4.470 -3.158 0.000 0.301 297 S C -2.997 171.711 174.600 0.180 0.000 1.083 297 S CA -1.268 56.978 58.200 0.076 0.000 1.025 297 S CB 1.178 64.248 63.200 -0.218 0.000 1.056 297 S HN 0.564 nan 8.310 nan 0.000 0.494 298 P HA 0.101 nan 4.420 nan 0.000 0.269 298 P C 0.624 178.018 177.300 0.156 0.000 1.211 298 P CA -0.243 63.015 63.100 0.263 0.000 0.781 298 P CB 0.329 32.123 31.700 0.156 0.000 0.877 299 L N 1.098 122.398 121.223 0.129 0.000 2.362 299 L HA -0.102 2.344 4.340 -3.158 0.000 0.219 299 L C 1.389 178.306 176.870 0.078 0.000 1.134 299 L CA 1.481 56.375 54.840 0.090 0.000 0.807 299 L CB -0.520 41.576 42.059 0.061 0.000 0.927 299 L HN 0.380 nan 8.230 nan 0.000 0.447 300 K N 0.137 120.582 120.400 0.075 0.000 2.577 300 K HA 0.142 2.567 4.320 -3.158 0.000 0.210 300 K C 0.080 176.705 176.600 0.042 0.000 1.048 300 K CA -0.243 56.076 56.287 0.055 0.000 1.188 300 K CB 0.665 33.195 32.500 0.050 0.000 0.910 300 K HN -0.019 nan 8.250 nan 0.000 0.483 301 V N 2.960 122.901 119.914 0.045 0.000 2.475 301 V HA -0.055 2.171 4.120 -3.158 0.000 0.292 301 V C 0.443 176.539 176.094 0.003 0.000 1.003 301 V CA 0.265 62.569 62.300 0.006 0.000 1.120 301 V CB 0.037 31.837 31.823 -0.038 0.000 0.937 301 V HN 0.500 nan 8.190 nan 0.000 0.476 302 T N 2.261 116.808 114.554 -0.010 0.000 2.849 302 T HA 0.243 2.698 4.350 -3.158 0.000 0.284 302 T C 1.040 175.719 174.700 -0.035 0.000 1.004 302 T CA 0.339 62.434 62.100 -0.008 0.000 1.021 302 T CB 1.123 69.992 68.868 0.002 0.000 1.013 302 T HN 0.827 nan 8.240 nan 0.000 0.527 303 E N 0.491 120.677 120.200 -0.024 0.000 2.118 303 E HA -0.150 2.305 4.350 -3.158 0.000 0.195 303 E C 1.950 178.504 176.600 -0.076 0.000 0.992 303 E CA 1.220 57.596 56.400 -0.039 0.000 0.804 303 E CB -0.334 29.358 29.700 -0.014 0.000 0.741 303 E HN 0.714 nan 8.360 nan 0.000 0.458 304 S N 0.420 116.090 115.700 -0.050 0.000 2.500 304 S HA -0.130 2.446 4.470 -3.158 0.000 0.239 304 S C 1.328 175.831 174.600 -0.161 0.000 0.989 304 S CA 0.855 59.029 58.200 -0.045 0.000 0.951 304 S CB -0.070 63.148 63.200 0.031 0.000 0.759 304 S HN 0.358 nan 8.310 nan 0.000 0.523 305 Q N -0.180 119.450 119.800 -0.284 0.000 2.282 305 Q HA 0.305 2.750 4.340 -3.158 0.000 0.206 305 Q C 1.486 177.010 176.000 -0.793 0.000 0.878 305 Q CA -0.067 55.325 55.803 -0.685 0.000 0.944 305 Q CB 0.071 28.618 28.738 -0.319 0.000 1.100 305 Q HN 0.460 nan 8.270 nan 0.000 0.509 306 L N 0.722 121.685 121.223 -0.434 0.000 2.072 306 L HA -0.071 2.374 4.340 -3.158 0.000 0.205 306 L C -0.704 176.085 176.870 -0.135 0.000 1.079 306 L CA 0.998 55.690 54.840 -0.247 0.000 0.752 306 L CB -1.437 40.564 42.059 -0.097 0.000 0.906 306 L HN 0.108 nan 8.230 nan 0.000 0.436 307 P HA -0.195 nan 4.420 nan 0.000 0.218 307 P C 0.792 177.971 177.300 -0.201 0.000 1.148 307 P CA 1.484 64.402 63.100 -0.303 0.000 0.822 307 P CB -0.072 31.324 31.700 -0.507 0.000 0.784 308 Y N -4.114 116.056 120.300 -0.217 0.000 2.507 308 Y HA 0.468 3.125 4.550 -3.154 0.000 0.254 308 Y C -0.067 175.918 175.900 0.141 0.000 1.171 308 Y CA -0.606 57.495 58.100 0.001 0.000 1.238 308 Y CB -0.978 37.433 38.460 -0.081 0.000 1.148 308 Y HN -0.337 nan 8.280 nan 0.000 0.525 309 T N 2.167 116.745 114.554 0.039 0.000 2.767 309 T HA 0.272 2.728 4.350 -3.158 0.000 0.284 309 T C -1.414 173.334 174.700 0.080 0.000 0.973 309 T CA -0.343 61.795 62.100 0.062 0.000 0.996 309 T CB 0.715 69.525 68.868 -0.097 0.000 0.927 309 T HN 0.577 nan 8.240 nan 0.000 0.456 310 H N 2.230 121.329 119.070 0.049 0.000 2.894 310 H HA 0.467 3.122 4.556 -3.169 0.000 0.367 310 H C -1.171 174.277 175.328 0.200 0.000 1.144 310 H CA -1.226 54.833 56.048 0.018 0.000 1.180 310 H CB 1.383 31.161 29.762 0.027 0.000 1.758 310 H HN 0.754 nan 8.280 nan 0.000 0.541 311 W N 6.532 128.080 121.300 0.415 0.000 2.417 311 W HA 0.486 3.467 4.660 -2.799 0.000 0.317 311 W C -2.131 174.515 176.519 0.212 0.000 1.121 311 W CA -1.057 56.449 57.345 0.268 0.000 1.208 311 W CB 0.396 30.038 29.460 0.303 0.000 1.253 311 W HN 0.446 nan 8.180 nan 0.000 0.533 312 F N 3.101 123.095 119.950 0.074 0.000 2.645 312 F HA 0.707 3.343 4.527 -3.151 0.000 0.310 312 F C -2.175 173.681 175.800 0.092 0.000 1.102 312 F CA -2.178 55.710 58.000 -0.187 0.000 0.952 312 F CB 1.131 39.867 39.000 -0.439 0.000 1.326 312 F HN 0.377 nan 8.300 nan 0.000 0.456 313 L N 2.836 124.053 121.223 -0.010 0.000 2.295 313 L HA 0.513 2.958 4.340 -3.158 0.000 0.285 313 L C -0.871 176.001 176.870 0.003 0.000 1.035 313 L CA -0.494 54.314 54.840 -0.054 0.000 0.806 313 L CB 1.545 43.585 42.059 -0.032 0.000 1.214 313 L HN 0.923 nan 8.230 nan 0.000 0.426 314 Q N 5.864 125.671 119.800 0.011 0.000 2.357 314 Q HA 0.440 2.885 4.340 -3.158 0.000 0.266 314 Q C -1.397 174.750 176.000 0.245 0.000 1.021 314 Q CA -0.604 55.318 55.803 0.198 0.000 0.784 314 Q CB 1.444 30.292 28.738 0.183 0.000 1.243 314 Q HN 0.673 nan 8.270 nan 0.000 0.465 315 I N 4.015 124.738 120.570 0.255 0.000 2.315 315 I HA 0.273 2.548 4.170 -3.158 0.000 0.291 315 I C -0.534 175.690 176.117 0.177 0.000 1.006 315 I CA -0.872 60.545 61.300 0.195 0.000 1.265 315 I CB 1.581 39.628 38.000 0.079 0.000 1.387 315 I HN 0.336 nan 8.210 nan 0.000 0.475 316 V N 8.205 128.202 119.914 0.139 0.000 2.305 316 V HA 0.261 2.487 4.120 -3.158 0.000 0.275 316 V C -2.309 173.827 176.094 0.069 0.000 1.020 316 V CA -1.826 60.501 62.300 0.045 0.000 0.811 316 V CB 1.007 32.721 31.823 -0.180 0.000 1.031 316 V HN 0.574 nan 8.190 nan 0.000 0.439 317 P HA 0.033 nan 4.420 nan 0.000 0.263 317 P C -0.190 177.146 177.300 0.061 0.000 1.195 317 P CA 0.020 63.174 63.100 0.091 0.000 0.762 317 P CB 0.401 32.131 31.700 0.049 0.000 0.799 318 Q N 4.197 124.040 119.800 0.072 0.000 2.325 318 Q HA 0.131 2.576 4.340 -3.158 0.000 0.256 318 Q C -0.507 175.533 176.000 0.067 0.000 1.142 318 Q CA 0.788 56.615 55.803 0.040 0.000 0.902 318 Q CB -0.410 28.348 28.738 0.033 0.000 1.350 318 Q HN 0.481 nan 8.270 nan 0.000 0.449 319 L N 1.555 122.829 121.223 0.086 0.000 3.047 319 L HA 0.332 2.778 4.340 -3.158 0.000 0.218 319 L C 0.575 177.549 176.870 0.172 0.000 1.497 319 L CA -0.314 54.610 54.840 0.140 0.000 2.474 319 L CB -0.966 41.186 42.059 0.154 0.000 2.343 319 L HN 0.579 nan 8.230 nan 0.000 0.831 320 S N 0.719 116.557 115.700 0.229 0.000 2.777 320 S HA 0.032 2.607 4.470 -3.158 0.000 0.333 320 S C 0.019 174.743 174.600 0.207 0.000 1.226 320 S CA 0.179 58.526 58.200 0.245 0.000 1.011 320 S CB -0.302 63.066 63.200 0.278 0.000 0.697 320 S HN 0.544 nan 8.310 nan 0.000 0.481 321 G N 0.755 109.658 108.800 0.172 0.000 2.491 321 G HA2 0.670 2.736 3.960 -3.158 0.000 0.327 321 G HA3 0.670 2.736 3.960 -3.158 0.000 0.327 321 G C -0.310 174.669 174.900 0.132 0.000 1.189 321 G CA -0.434 44.748 45.100 0.137 0.000 0.956 321 G HN 1.900 nan 8.290 nan 0.000 0.491 322 V N -1.071 118.904 119.914 0.102 0.000 2.735 322 V HA 1.003 3.229 4.120 -3.158 0.000 0.310 322 V C 0.267 176.375 176.094 0.023 0.000 1.061 322 V CA 0.160 62.491 62.300 0.052 0.000 0.913 322 V CB 1.402 33.257 31.823 0.053 0.000 1.005 322 V HN 1.250 nan 8.190 nan 0.000 0.428 323 G N 2.169 110.970 108.800 0.002 0.000 3.262 323 G HA2 0.585 2.651 3.960 -3.158 0.000 0.229 323 G HA3 0.585 2.651 3.960 -3.158 0.000 0.229 323 G C 0.711 175.609 174.900 -0.003 0.000 1.280 323 G CA -0.161 44.946 45.100 0.012 0.000 0.951 323 G HN 1.277 nan 8.290 nan 0.000 0.589 324 G N -0.492 108.319 108.800 0.018 0.000 2.422 324 G HA2 -0.107 1.958 3.960 -3.158 0.000 0.218 324 G HA3 -0.107 1.958 3.960 -3.158 0.000 0.218 324 G C 1.530 176.432 174.900 0.003 0.000 1.146 324 G CA 1.334 46.439 45.100 0.008 0.000 0.769 324 G HN 0.333 nan 8.290 nan 0.000 0.547 325 F N 2.040 121.945 119.950 -0.075 0.000 2.025 325 F HA -0.127 2.505 4.527 -3.158 0.000 0.297 325 F C 2.642 178.367 175.800 -0.126 0.000 1.132 325 F CA 2.275 60.224 58.000 -0.085 0.000 1.191 325 F CB -0.407 38.542 39.000 -0.085 0.000 0.963 325 F HN 0.221 nan 8.300 nan 0.000 0.481 326 E N 0.644 120.663 120.200 -0.301 0.000 2.118 326 E HA -0.188 2.267 4.350 -3.158 0.000 0.195 326 E C 2.247 178.618 176.600 -0.382 0.000 0.992 326 E CA 1.919 58.011 56.400 -0.513 0.000 0.804 326 E CB -0.461 28.834 29.700 -0.676 0.000 0.741 326 E HN 0.542 nan 8.360 nan 0.000 0.458 327 I N 0.286 120.717 120.570 -0.232 0.000 2.179 327 I HA -0.198 2.077 4.170 -3.158 0.000 0.242 327 I C 2.415 178.439 176.117 -0.154 0.000 1.088 327 I CA 1.444 62.657 61.300 -0.145 0.000 1.357 327 I CB -0.612 37.342 38.000 -0.078 0.000 1.051 327 I HN 0.201 nan 8.210 nan 0.000 0.409 328 G N 0.033 108.724 108.800 -0.182 0.000 2.421 328 G HA2 -0.191 1.875 3.960 -3.158 0.000 0.217 328 G HA3 -0.191 1.875 3.960 -3.158 0.000 0.217 328 G C 1.722 176.491 174.900 -0.217 0.000 1.143 328 G CA 1.338 46.340 45.100 -0.163 0.000 0.784 328 G HN 0.473 nan 8.290 nan 0.000 0.541 329 T N -3.580 110.744 114.554 -0.383 0.000 3.033 329 T HA 0.363 2.818 4.350 -3.158 0.000 0.248 329 T C 2.010 176.560 174.700 -0.250 0.000 1.040 329 T CA 1.125 62.990 62.100 -0.390 0.000 1.133 329 T CB 0.022 68.436 68.868 -0.757 0.000 0.895 329 T HN 1.311 nan 8.240 nan 0.000 0.465 330 G N 0.662 109.313 108.800 -0.249 0.000 2.143 330 G HA2 -0.243 1.822 3.960 -3.158 0.000 0.249 330 G HA3 -0.243 1.822 3.960 -3.158 0.000 0.249 330 G C 0.218 175.118 174.900 -0.000 0.000 0.981 330 G CA -0.034 45.026 45.100 -0.067 0.000 0.665 330 G HN 0.973 nan 8.290 nan 0.000 0.528 331 C N 1.473 120.689 119.300 -0.140 0.000 2.271 331 C HA 0.788 3.353 4.460 -3.158 0.000 0.323 331 C C 0.688 175.716 174.990 0.063 0.000 1.245 331 C CA -1.393 57.637 59.018 0.020 0.000 1.548 331 C CB -0.875 26.886 27.740 0.036 0.000 2.214 331 C HN 0.308 nan 8.230 nan 0.000 0.477 332 Y N 4.236 124.518 120.300 -0.031 0.000 2.326 332 Y HA 0.579 3.237 4.550 -3.154 0.000 0.324 332 Y C 0.770 176.658 175.900 -0.020 0.000 1.291 332 Y CA -0.459 57.621 58.100 -0.033 0.000 1.348 332 Y CB 0.801 39.136 38.460 -0.209 0.000 1.294 332 Y HN 0.464 nan 8.280 nan 0.000 0.525 333 I N 2.006 122.633 120.570 0.095 0.000 2.474 333 I HA 0.218 2.493 4.170 -3.158 0.000 0.294 333 I C -0.719 175.360 176.117 -0.064 0.000 1.005 333 I CA -0.814 60.473 61.300 -0.022 0.000 1.113 333 I CB 1.528 39.507 38.000 -0.035 0.000 1.289 333 I HN 0.546 nan 8.210 nan 0.000 0.436 334 N N 7.722 126.302 118.700 -0.200 0.000 2.399 334 N HA 0.372 3.217 4.740 -3.158 0.000 0.280 334 N C -2.151 173.294 175.510 -0.108 0.000 1.008 334 N CA -2.104 50.834 53.050 -0.188 0.000 0.894 334 N CB 2.594 40.824 38.487 -0.429 0.000 1.273 334 N HN 0.259 nan 8.380 nan 0.000 0.486 335 P HA 0.052 nan 4.420 nan 0.000 0.245 335 P C -0.444 176.927 177.300 0.119 0.000 1.206 335 P CA 0.340 63.500 63.100 0.099 0.000 0.781 335 P CB 0.698 32.544 31.700 0.243 0.000 0.994 336 V N 0.420 120.366 119.914 0.053 0.000 2.623 336 V HA 0.317 2.542 4.120 -3.158 0.000 0.304 336 V C -0.063 176.006 176.094 -0.042 0.000 1.054 336 V CA -0.866 61.467 62.300 0.054 0.000 0.882 336 V CB 1.391 33.250 31.823 0.061 0.000 1.002 336 V HN -0.179 nan 8.190 nan 0.000 0.424 337 F N 5.922 125.835 119.950 -0.063 0.000 2.496 337 F HA 0.276 2.908 4.527 -3.158 0.000 0.344 337 F C -0.607 174.972 175.800 -0.367 0.000 1.155 337 F CA -1.235 56.599 58.000 -0.276 0.000 1.302 337 F CB 0.760 39.503 39.000 -0.429 0.000 1.159 337 F HN 0.352 nan 8.300 nan 0.000 0.595 338 P HA -0.142 nan 4.420 nan 0.000 0.223 338 P C 0.686 177.604 177.300 -0.637 0.000 1.151 338 P CA 1.389 64.293 63.100 -0.325 0.000 0.787 338 P CB 0.197 31.843 31.700 -0.090 0.000 0.788 339 E N 0.407 120.020 120.200 -0.978 0.000 2.077 339 E HA -0.160 2.296 4.350 -3.158 0.000 0.193 339 E C 1.828 178.147 176.600 -0.469 0.000 0.989 339 E CA 1.362 57.140 56.400 -1.036 0.000 0.800 339 E CB -0.657 28.539 29.700 -0.839 0.000 0.746 339 E HN 0.296 nan 8.360 nan 0.000 0.452 340 D N -0.145 120.060 120.400 -0.325 0.000 2.149 340 D HA -0.072 2.674 4.640 -3.158 0.000 0.201 340 D C 2.001 178.160 176.300 -0.236 0.000 0.972 340 D CA 0.633 54.515 54.000 -0.198 0.000 0.835 340 D CB -0.066 40.677 40.800 -0.095 0.000 0.966 340 D HN 0.037 nan 8.370 nan 0.000 0.476 341 V N 1.709 121.386 119.914 -0.395 0.000 2.358 341 V HA -0.220 2.005 4.120 -3.158 0.000 0.246 341 V C 2.589 178.527 176.094 -0.261 0.000 1.047 341 V CA 1.739 63.693 62.300 -0.577 0.000 1.035 341 V CB -0.706 30.632 31.823 -0.809 0.000 0.658 341 V HN 0.158 nan 8.190 nan 0.000 0.452 342 A N -0.061 122.644 122.820 -0.192 0.000 1.883 342 A HA -0.295 2.130 4.320 -3.158 0.000 0.217 342 A C 2.339 179.907 177.584 -0.027 0.000 1.186 342 A CA 2.354 54.353 52.037 -0.063 0.000 0.624 342 A CB -0.528 18.472 19.000 0.001 0.000 0.822 342 A HN 0.536 nan 8.150 nan 0.000 0.444 343 K N -0.402 119.967 120.400 -0.052 0.000 2.026 343 K HA -0.107 2.318 4.320 -3.158 0.000 0.208 343 K C 1.837 178.447 176.600 0.016 0.000 1.048 343 K CA 1.677 57.954 56.287 -0.016 0.000 0.929 343 K CB -0.325 32.154 32.500 -0.036 0.000 0.713 343 K HN 0.199 nan 8.250 nan 0.000 0.439 344 V N 1.317 121.246 119.914 0.025 0.000 2.287 344 V HA -0.271 1.954 4.120 -3.158 0.000 0.248 344 V C 2.394 178.555 176.094 0.111 0.000 1.053 344 V CA 1.629 63.986 62.300 0.095 0.000 1.027 344 V CB -0.303 31.634 31.823 0.190 0.000 0.646 344 V HN 0.444 nan 8.190 nan 0.000 0.447 345 M N -0.993 118.668 119.600 0.102 0.000 2.419 345 M HA 0.005 2.590 4.480 -3.158 0.000 0.264 345 M C 2.127 178.468 176.300 0.069 0.000 1.082 345 M CA 1.199 56.562 55.300 0.104 0.000 1.119 345 M CB -1.084 31.581 32.600 0.108 0.000 1.398 345 M HN 0.276 nan 8.290 nan 0.000 0.453 346 R N 0.188 120.720 120.500 0.053 0.000 2.235 346 R HA -0.053 2.392 4.340 -3.158 0.000 0.213 346 R C 1.163 177.490 176.300 0.044 0.000 1.059 346 R CA 0.623 56.750 56.100 0.046 0.000 0.997 346 R CB 0.157 30.480 30.300 0.040 0.000 0.884 346 R HN 0.286 nan 8.270 nan 0.000 0.462 347 E N 0.181 120.410 120.200 0.048 0.000 2.481 347 E HA 0.073 2.528 4.350 -3.158 0.000 0.198 347 E C -0.169 176.459 176.600 0.047 0.000 1.027 347 E CA 0.016 56.442 56.400 0.044 0.000 0.900 347 E CB 0.667 30.393 29.700 0.042 0.000 0.993 347 E HN -0.023 nan 8.360 nan 0.000 0.482 348 V N 1.947 121.894 119.914 0.054 0.000 2.585 348 V HA 0.016 2.241 4.120 -3.158 0.000 0.296 348 V C 0.604 176.722 176.094 0.040 0.000 1.035 348 V CA 0.149 62.479 62.300 0.051 0.000 1.084 348 V CB 1.130 32.988 31.823 0.057 0.000 0.953 348 V HN 0.036 nan 8.190 nan 0.000 0.483 349 S N 6.119 121.841 115.700 0.035 0.000 2.437 349 S HA 0.716 3.292 4.470 -3.158 0.000 0.305 349 S C -0.640 173.977 174.600 0.028 0.000 1.109 349 S CA -0.730 57.488 58.200 0.030 0.000 1.099 349 S CB 0.547 63.764 63.200 0.027 0.000 1.004 349 S HN 0.522 nan 8.310 nan 0.000 0.475 350 L N 0.000 121.239 121.223 0.027 0.000 2.949 350 L HA 0.000 2.445 4.340 -3.158 0.000 0.249 350 L CA 0.000 54.855 54.840 0.025 0.000 0.813 350 L CB 0.000 42.075 42.059 0.026 0.000 0.961 350 L HN 0.000 nan 8.230 nan 0.000 0.502