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 1ldt_1_T DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcAAN SIPYQVSLNX XSGSHFcGGS LINSQWVVSA AHcYKSRIQV DATA SEQUENCE RLXGEHNIDV LEGNEQFINA AKIITHPNFN GNTLDNDIML IKLSSPATLN DATA SEQUENCE SRVATVSLPR XScAAXAGTE cLISGWGNTK SSGSSYPSLL QcLKAPVLSD DATA SEQUENCE SScKSSYPGQ ITGNMIcVFL EGKDScQGDS GGPVVcNGQX XXXLQGIVSW DATA SEQUENCE GYXGcQKNKP GVYTKVcNYV NWIQQTIAAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.109 176.117 -0.014 0.000 1.063 16 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 16 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 17 V N 4.513 124.436 119.914 0.015 0.000 2.432 17 V HA 0.628 4.748 4.120 0.001 0.000 0.275 17 V C 1.230 177.343 176.094 0.031 0.000 1.043 17 V CA 0.609 62.916 62.300 0.013 0.000 0.925 17 V CB 1.109 32.947 31.823 0.025 0.000 0.985 17 V HN 1.123 nan 8.190 nan 0.000 0.466 18 G N 3.573 112.383 108.800 0.017 0.000 2.176 18 G HA2 -0.133 3.827 3.960 0.001 0.000 0.252 18 G HA3 -0.133 3.827 3.960 0.001 0.000 0.252 18 G C 0.432 175.362 174.900 0.051 0.000 1.024 18 G CA 0.144 45.258 45.100 0.024 0.000 0.755 18 G HN 1.287 nan 8.290 nan 0.000 0.507 19 G N -0.807 108.016 108.800 0.038 0.000 2.702 19 G HA2 0.892 4.853 3.960 0.001 0.000 0.254 19 G HA3 0.892 4.853 3.960 0.001 0.000 0.254 19 G C -0.378 174.588 174.900 0.110 0.000 1.380 19 G CA -0.434 44.693 45.100 0.045 0.000 1.042 19 G HN 1.281 nan 8.290 nan 0.000 0.557 20 Y N -3.041 117.250 120.300 -0.014 0.000 2.581 20 Y HA 0.680 5.230 4.550 0.001 0.000 0.345 20 Y C -0.132 175.755 175.900 -0.022 0.000 1.036 20 Y CA -1.456 56.635 58.100 -0.015 0.000 1.042 20 Y CB 0.607 39.062 38.460 -0.007 0.000 1.289 20 Y HN 0.404 nan 8.280 nan 0.000 0.471 21 T N 2.678 117.286 114.554 0.090 0.000 2.799 21 T HA 0.195 4.545 4.350 0.001 0.000 0.296 21 T C -0.006 174.738 174.700 0.074 0.000 0.947 21 T CA -0.266 61.841 62.100 0.012 0.000 1.141 21 T CB -0.628 68.269 68.868 0.049 0.000 0.891 21 T HN 0.775 nan 8.240 nan 0.000 0.533 22 c N 3.257 121.830 118.600 -0.046 0.000 2.703 22 c HA 0.510 5.080 4.570 0.001 0.000 0.411 22 c C 1.515 175.709 174.090 0.173 0.000 1.290 22 c CA -1.118 55.223 56.329 0.021 0.000 2.054 22 c CB -0.790 41.673 42.510 -0.078 0.000 2.732 22 c HN 1.001 nan 8.230 nan 0.000 0.650 23 A N 2.155 125.042 122.820 0.111 0.000 2.407 23 A HA 0.539 4.859 4.320 0.001 0.000 0.248 23 A C 0.620 178.117 177.584 -0.146 0.000 1.082 23 A CA 0.123 52.185 52.037 0.043 0.000 0.785 23 A CB -0.022 18.997 19.000 0.033 0.000 1.020 23 A HN 1.534 nan 8.150 nan 0.000 0.489 24 A N 2.813 125.434 122.820 -0.331 0.000 2.565 24 A HA 0.314 4.634 4.320 0.001 0.000 0.237 24 A C 1.115 178.500 177.584 -0.332 0.000 1.053 24 A CA 0.405 52.026 52.037 -0.693 0.000 0.755 24 A CB -0.498 18.238 19.000 -0.439 0.000 0.980 24 A HN 2.052 nan 8.150 nan 0.000 0.506 25 N N 0.770 119.288 118.700 -0.303 0.000 2.708 25 N HA -0.281 4.460 4.740 0.001 0.000 0.251 25 N C 0.507 175.952 175.510 -0.109 0.000 1.017 25 N CA 0.978 53.938 53.050 -0.149 0.000 0.742 25 N CB -1.684 36.749 38.487 -0.091 0.000 0.943 25 N HN 1.085 nan 8.380 nan 0.000 0.539 26 S N -0.929 114.701 115.700 -0.118 0.000 2.503 26 S HA 0.225 4.695 4.470 0.001 0.000 0.215 26 S C 0.829 175.374 174.600 -0.091 0.000 1.003 26 S CA -0.097 58.066 58.200 -0.062 0.000 0.910 26 S CB 0.381 63.566 63.200 -0.026 0.000 0.790 26 S HN 0.382 nan 8.310 nan 0.000 0.514 27 I N 3.063 123.509 120.570 -0.206 0.000 2.833 27 I HA 0.336 4.506 4.170 0.001 0.000 0.286 27 I C -2.232 173.578 176.117 -0.510 0.000 1.287 27 I CA -2.173 58.837 61.300 -0.482 0.000 1.046 27 I CB 0.694 38.409 38.000 -0.474 0.000 1.612 27 I HN 0.061 nan 8.210 nan 0.000 0.585 28 P HA -0.105 nan 4.420 nan 0.000 0.229 28 P C 1.074 178.313 177.300 -0.102 0.000 1.160 28 P CA 1.113 64.127 63.100 -0.143 0.000 0.777 28 P CB 0.016 31.710 31.700 -0.010 0.000 0.814 29 Y N -1.112 119.211 120.300 0.038 0.000 2.511 29 Y HA 0.355 4.906 4.550 0.001 0.000 0.279 29 Y C 1.197 177.134 175.900 0.062 0.000 1.157 29 Y CA -1.049 57.079 58.100 0.048 0.000 1.300 29 Y CB -1.336 37.146 38.460 0.037 0.000 1.052 29 Y HN -0.137 nan 8.280 nan 0.000 0.529 30 Q N 2.736 122.390 119.800 -0.244 0.000 2.313 30 Q HA 0.421 4.761 4.340 0.001 0.000 0.266 30 Q C -0.411 175.664 176.000 0.125 0.000 0.989 30 Q CA -0.363 55.409 55.803 -0.051 0.000 0.890 30 Q CB 1.192 29.805 28.738 -0.208 0.000 1.200 30 Q HN 0.350 nan 8.270 nan 0.000 0.396 31 V N 0.612 120.639 119.914 0.188 0.000 3.074 31 V HA 0.862 4.982 4.120 0.001 0.000 0.314 31 V C -0.758 175.488 176.094 0.252 0.000 1.117 31 V CA -0.725 61.690 62.300 0.193 0.000 1.014 31 V CB 2.030 33.917 31.823 0.108 0.000 1.057 31 V HN 0.727 nan 8.190 nan 0.000 0.438 32 S N 1.964 117.737 115.700 0.121 0.000 2.473 32 S HA 0.695 5.166 4.470 0.001 0.000 0.307 32 S C -0.793 173.732 174.600 -0.124 0.000 1.094 32 S CA -0.738 57.498 58.200 0.060 0.000 1.070 32 S CB 0.785 63.882 63.200 -0.171 0.000 1.019 32 S HN 0.804 nan 8.310 nan 0.000 0.480 33 L N 5.327 126.362 121.223 -0.314 0.000 2.265 33 L HA 0.498 4.838 4.340 0.001 0.000 0.288 33 L C 0.584 177.150 176.870 -0.507 0.000 1.058 33 L CA -0.590 53.956 54.840 -0.490 0.000 0.809 33 L CB 0.863 42.412 42.059 -0.850 0.000 1.179 33 L HN 0.681 nan 8.230 nan 0.000 0.429 38 G N 1.188 109.962 108.800 -0.043 0.000 2.493 38 G HA2 -0.053 3.907 3.960 0.001 0.000 0.206 38 G HA3 -0.053 3.907 3.960 0.001 0.000 0.206 38 G C 0.141 175.016 174.900 -0.042 0.000 1.109 38 G CA 0.358 45.428 45.100 -0.050 0.000 0.689 38 G HN 2.174 nan 8.290 nan 0.000 0.516 39 S N -0.989 114.703 115.700 -0.012 0.000 2.625 39 S HA 0.584 5.055 4.470 0.001 0.000 0.271 39 S C -0.746 173.896 174.600 0.069 0.000 1.161 39 S CA 0.044 58.242 58.200 -0.003 0.000 0.820 39 S CB 1.891 65.083 63.200 -0.015 0.000 1.137 39 S HN 1.405 nan 8.310 nan 0.000 0.470 40 H N 0.706 119.731 119.070 -0.074 0.000 2.964 40 H HA 0.361 4.917 4.556 0.001 0.000 0.328 40 H C 0.305 175.664 175.328 0.052 0.000 1.030 40 H CA 0.656 56.648 56.048 -0.094 0.000 1.445 40 H CB 0.169 29.814 29.762 -0.193 0.000 1.449 40 H HN 0.660 nan 8.280 nan 0.000 0.581 41 F N 0.904 120.497 119.950 -0.596 0.000 2.856 41 F HA 0.424 4.951 4.527 0.001 0.000 0.338 41 F C -0.439 175.114 175.800 -0.411 0.000 1.005 41 F CA -0.693 57.073 58.000 -0.390 0.000 1.155 41 F CB 0.087 38.966 39.000 -0.202 0.000 1.010 41 F HN 0.461 nan 8.300 nan 0.000 0.587 42 c N 0.626 118.549 118.600 -1.128 0.000 3.311 42 c HA 0.798 5.368 4.570 0.001 0.000 0.325 42 c C 0.636 174.460 174.090 -0.444 0.000 1.352 42 c CA -0.510 55.440 56.329 -0.631 0.000 1.308 42 c CB 1.178 43.345 42.510 -0.570 0.000 1.619 42 c HN 0.710 nan 8.230 nan 0.000 0.469 43 G N -0.253 108.504 108.800 -0.071 0.000 2.753 43 G HA2 0.859 4.819 3.960 0.001 0.000 0.285 43 G HA3 0.859 4.819 3.960 0.001 0.000 0.285 43 G C -0.319 174.595 174.900 0.023 0.000 1.344 43 G CA 0.111 45.281 45.100 0.117 0.000 1.050 43 G HN 1.445 nan 8.290 nan 0.000 0.532 44 G N -1.981 106.872 108.800 0.089 0.000 2.495 44 G HA2 0.530 4.490 3.960 0.001 0.000 0.294 44 G HA3 0.530 4.490 3.960 0.001 0.000 0.294 44 G C -1.447 173.532 174.900 0.133 0.000 1.397 44 G CA -0.236 44.910 45.100 0.077 0.000 0.790 44 G HN 0.929 nan 8.290 nan 0.000 0.486 45 S N -0.821 114.964 115.700 0.141 0.000 2.538 45 S HA 0.553 5.023 4.470 0.001 0.000 0.288 45 S C -1.035 173.667 174.600 0.169 0.000 1.108 45 S CA -0.501 57.817 58.200 0.197 0.000 0.971 45 S CB 1.798 65.107 63.200 0.183 0.000 1.041 45 S HN 0.778 nan 8.310 nan 0.000 0.483 46 L N 4.728 126.068 121.223 0.195 0.000 2.278 46 L HA 0.467 4.807 4.340 0.001 0.000 0.287 46 L C 0.647 177.602 176.870 0.141 0.000 1.072 46 L CA 0.104 55.041 54.840 0.161 0.000 0.819 46 L CB 0.104 42.257 42.059 0.156 0.000 1.176 46 L HN 0.825 nan 8.230 nan 0.000 0.435 47 I N 1.286 121.934 120.570 0.130 0.000 3.462 47 I HA 0.379 4.550 4.170 0.001 0.000 0.290 47 I C -0.061 176.108 176.117 0.087 0.000 1.236 47 I CA -0.076 61.276 61.300 0.087 0.000 1.418 47 I CB -0.045 37.990 38.000 0.060 0.000 1.102 47 I HN 0.699 nan 8.210 nan 0.000 0.441 48 N N -0.423 118.358 118.700 0.134 0.000 3.046 48 N HA 0.107 4.848 4.740 0.001 0.000 0.243 48 N C 0.500 176.093 175.510 0.139 0.000 1.452 48 N CA -0.094 53.032 53.050 0.127 0.000 0.882 48 N CB 0.946 39.508 38.487 0.125 0.000 1.425 48 N HN -0.055 nan 8.380 nan 0.000 0.517 49 S N -0.437 115.327 115.700 0.107 0.000 2.428 49 S HA -0.354 4.116 4.470 0.001 0.000 0.240 49 S C 0.782 175.419 174.600 0.062 0.000 1.036 49 S CA 1.947 60.194 58.200 0.079 0.000 1.009 49 S CB -0.785 62.450 63.200 0.059 0.000 0.803 49 S HN 0.847 nan 8.310 nan 0.000 0.486 50 Q N -2.140 117.710 119.800 0.084 0.000 2.112 50 Q HA 0.384 4.724 4.340 0.001 0.000 0.222 50 Q C -1.064 174.820 176.000 -0.192 0.000 0.798 50 Q CA -0.718 55.050 55.803 -0.057 0.000 1.060 50 Q CB -0.040 28.620 28.738 -0.131 0.000 1.184 50 Q HN 0.636 nan 8.270 nan 0.000 0.475 51 W N 0.836 122.138 121.300 0.004 0.000 2.883 51 W HA 0.611 5.272 4.660 0.001 0.000 0.335 51 W C -1.030 175.495 176.519 0.010 0.000 1.083 51 W CA -0.678 56.665 57.345 -0.004 0.000 1.233 51 W CB 2.129 31.575 29.460 -0.023 0.000 1.412 51 W HN -0.200 nan 8.180 nan 0.000 0.490 52 V N 3.874 123.942 119.914 0.257 0.000 2.555 52 V HA 0.545 4.666 4.120 0.001 0.000 0.302 52 V C -0.810 175.392 176.094 0.179 0.000 1.038 52 V CA -1.157 61.245 62.300 0.171 0.000 0.887 52 V CB 1.809 33.687 31.823 0.093 0.000 0.991 52 V HN 0.309 nan 8.190 nan 0.000 0.434 53 V N 4.159 124.157 119.914 0.140 0.000 2.483 53 V HA 0.874 4.994 4.120 0.001 0.000 0.295 53 V C -0.073 176.074 176.094 0.087 0.000 1.035 53 V CA 0.482 62.855 62.300 0.122 0.000 0.896 53 V CB 1.891 33.780 31.823 0.110 0.000 0.986 53 V HN 1.040 nan 8.190 nan 0.000 0.447 54 S N 4.255 119.993 115.700 0.064 0.000 2.790 54 S HA 0.856 5.326 4.470 0.001 0.000 0.292 54 S C -0.611 173.972 174.600 -0.029 0.000 1.197 54 S CA -0.013 58.194 58.200 0.012 0.000 0.851 54 S CB 1.617 64.803 63.200 -0.023 0.000 1.217 54 S HN 1.495 nan 8.310 nan 0.000 0.526 55 A N 0.758 123.514 122.820 -0.108 0.000 2.331 55 A HA 0.718 5.039 4.320 0.001 0.000 0.283 55 A C 1.194 178.611 177.584 -0.278 0.000 1.142 55 A CA 0.211 52.135 52.037 -0.188 0.000 0.812 55 A CB 0.326 19.152 19.000 -0.290 0.000 1.074 55 A HN 1.351 nan 8.150 nan 0.000 0.497 56 A N 1.396 123.999 122.820 -0.361 0.000 1.972 56 A HA -0.165 4.156 4.320 0.001 0.000 0.219 56 A C 1.729 179.001 177.584 -0.519 0.000 1.169 56 A CA 1.753 53.450 52.037 -0.566 0.000 0.635 56 A CB -0.953 17.364 19.000 -1.138 0.000 0.810 56 A HN 1.083 nan 8.150 nan 0.000 0.446 57 H N -2.300 116.559 119.070 -0.352 0.000 2.563 57 H HA 0.012 4.569 4.556 0.001 0.000 0.272 57 H C 1.182 176.563 175.328 0.089 0.000 1.005 57 H CA 1.132 57.169 56.048 -0.018 0.000 1.171 57 H CB -0.598 29.253 29.762 0.148 0.000 1.351 57 H HN 0.400 nan 8.280 nan 0.000 0.602 58 c N 0.972 119.429 118.600 -0.238 0.000 2.697 58 c HA 0.080 4.650 4.570 0.001 0.000 0.267 58 c C 0.769 174.957 174.090 0.164 0.000 1.278 58 c CA -0.697 55.638 56.329 0.009 0.000 1.708 58 c CB -2.233 40.215 42.510 -0.104 0.000 1.860 58 c HN 0.546 nan 8.230 nan 0.000 0.589 59 Y N 3.096 123.393 120.300 -0.004 0.000 2.810 59 Y HA 0.182 4.732 4.550 0.001 0.000 0.332 59 Y C 0.413 176.321 175.900 0.014 0.000 1.243 59 Y CA 1.096 59.204 58.100 0.013 0.000 1.537 59 Y CB 0.038 38.490 38.460 -0.013 0.000 1.265 59 Y HN 0.249 nan 8.280 nan 0.000 0.572 60 K N 2.893 122.836 120.400 -0.762 0.000 2.527 60 K HA 0.178 4.499 4.320 0.001 0.000 0.260 60 K C 0.434 176.575 176.600 -0.766 0.000 0.937 60 K CA -0.095 55.832 56.287 -0.599 0.000 0.826 60 K CB 2.025 34.284 32.500 -0.401 0.000 1.359 60 K HN 0.630 nan 8.250 nan 0.000 0.434 61 S N 1.452 116.867 115.700 -0.474 0.000 2.453 61 S HA -0.015 4.456 4.470 0.001 0.000 0.231 61 S C 0.482 174.970 174.600 -0.186 0.000 1.005 61 S CA 0.426 58.458 58.200 -0.281 0.000 0.949 61 S CB 0.002 63.147 63.200 -0.093 0.000 0.774 61 S HN 0.483 nan 8.310 nan 0.000 0.510 62 R N 0.231 120.622 120.500 -0.182 0.000 2.502 62 R HA 0.699 5.039 4.340 0.001 0.000 0.300 62 R C -1.462 174.776 176.300 -0.105 0.000 0.984 62 R CA -0.299 55.730 56.100 -0.118 0.000 0.882 62 R CB 1.651 31.893 30.300 -0.096 0.000 1.180 62 R HN 0.270 nan 8.270 nan 0.000 0.444 63 I N 1.943 122.475 120.570 -0.063 0.000 2.619 63 I HA 0.225 4.396 4.170 0.001 0.000 0.292 63 I C -0.744 175.362 176.117 -0.017 0.000 1.100 63 I CA -0.739 60.560 61.300 -0.000 0.000 1.043 63 I CB 2.676 40.691 38.000 0.024 0.000 1.239 63 I HN 0.459 nan 8.210 nan 0.000 0.420 64 Q N 5.609 125.399 119.800 -0.016 0.000 2.333 64 Q HA 0.547 4.888 4.340 0.001 0.000 0.265 64 Q C -1.720 174.227 176.000 -0.088 0.000 0.989 64 Q CA -0.643 55.125 55.803 -0.058 0.000 0.842 64 Q CB 2.119 30.801 28.738 -0.094 0.000 1.262 64 Q HN 0.517 nan 8.270 nan 0.000 0.451 65 V N 5.001 124.875 119.914 -0.067 0.000 2.432 65 V HA 0.429 4.550 4.120 0.001 0.000 0.275 65 V C -0.057 176.003 176.094 -0.056 0.000 1.043 65 V CA -0.443 61.820 62.300 -0.063 0.000 0.925 65 V CB 1.213 33.022 31.823 -0.024 0.000 0.985 65 V HN 0.741 nan 8.190 nan 0.000 0.466 66 R N 4.950 125.395 120.500 -0.092 0.000 2.310 66 R HA 0.673 5.013 4.340 0.001 0.000 0.324 66 R C -1.299 175.044 176.300 0.072 0.000 0.955 66 R CA -0.609 55.463 56.100 -0.047 0.000 0.830 66 R CB 1.388 31.507 30.300 -0.301 0.000 1.154 66 R HN 0.487 nan 8.270 nan 0.000 0.458 70 E N 0.148 120.474 120.200 0.210 0.000 2.301 70 E HA 0.407 4.758 4.350 0.001 0.000 0.275 70 E C 0.074 176.945 176.600 0.451 0.000 1.030 70 E CA -0.465 56.092 56.400 0.261 0.000 0.852 70 E CB 2.050 31.822 29.700 0.120 0.000 1.060 70 E HN 0.464 nan 8.360 nan 0.000 0.401 71 H N 1.718 120.955 119.070 0.278 0.000 2.010 71 H HA 0.099 4.655 4.556 0.001 0.000 0.175 71 H C -0.065 175.475 175.328 0.353 0.000 0.966 71 H CA -0.227 55.987 56.048 0.276 0.000 1.080 71 H CB 0.992 30.832 29.762 0.130 0.000 1.072 71 H HN 0.313 nan 8.280 nan 0.000 0.373 72 N N 2.243 121.025 118.700 0.137 0.000 2.439 72 N HA 0.085 4.825 4.740 0.001 0.000 0.249 72 N C 0.971 176.473 175.510 -0.013 0.000 1.003 72 N CA -0.185 52.883 53.050 0.031 0.000 0.942 72 N CB 0.852 39.339 38.487 -0.000 0.000 1.115 72 N HN 0.543 nan 8.380 nan 0.000 0.505 73 I N -0.532 119.939 120.570 -0.167 0.000 3.291 73 I HA 0.119 4.290 4.170 0.001 0.000 0.279 73 I C 0.061 176.065 176.117 -0.187 0.000 1.294 73 I CA 0.534 61.623 61.300 -0.352 0.000 1.428 73 I CB 0.115 37.633 38.000 -0.804 0.000 1.070 73 I HN 0.159 nan 8.210 nan 0.000 0.478 74 D N 1.086 121.427 120.400 -0.099 0.000 2.369 74 D HA 0.264 4.905 4.640 0.001 0.000 0.211 74 D C 0.207 176.497 176.300 -0.017 0.000 1.077 74 D CA 0.479 54.448 54.000 -0.053 0.000 0.842 74 D CB 1.554 42.334 40.800 -0.034 0.000 0.947 74 D HN 0.184 nan 8.370 nan 0.000 0.509 75 V N 1.580 121.491 119.914 -0.004 0.000 2.686 75 V HA 0.244 4.364 4.120 0.001 0.000 0.306 75 V C -0.124 175.988 176.094 0.031 0.000 1.065 75 V CA -0.771 61.538 62.300 0.015 0.000 0.894 75 V CB 2.849 34.682 31.823 0.017 0.000 1.004 75 V HN -0.057 nan 8.190 nan 0.000 0.424 76 L N 4.322 125.562 121.223 0.029 0.000 2.407 76 L HA 0.267 4.607 4.340 0.001 0.000 0.282 76 L C 1.087 177.965 176.870 0.013 0.000 1.110 76 L CA 0.271 55.124 54.840 0.021 0.000 0.863 76 L CB 0.482 42.538 42.059 -0.004 0.000 1.207 76 L HN 0.754 nan 8.230 nan 0.000 0.454 77 E N 2.116 122.330 120.200 0.025 0.000 2.474 77 E HA 0.112 4.462 4.350 0.001 0.000 0.194 77 E C 1.458 178.064 176.600 0.010 0.000 1.041 77 E CA 0.522 56.940 56.400 0.030 0.000 0.874 77 E CB 0.450 30.189 29.700 0.065 0.000 0.914 77 E HN 0.966 nan 8.360 nan 0.000 0.498 78 G N 1.394 110.184 108.800 -0.016 0.000 2.176 78 G HA2 -0.311 3.650 3.960 0.001 0.000 0.232 78 G HA3 -0.311 3.650 3.960 0.001 0.000 0.232 78 G C 0.636 175.517 174.900 -0.031 0.000 0.986 78 G CA 0.346 45.427 45.100 -0.032 0.000 0.643 78 G HN 0.334 nan 8.290 nan 0.000 0.522 79 N N 0.315 119.008 118.700 -0.012 0.000 2.205 79 N HA 0.309 5.049 4.740 0.001 0.000 0.201 79 N C 0.204 175.713 175.510 -0.001 0.000 1.128 79 N CA -0.064 52.985 53.050 -0.002 0.000 0.867 79 N CB 0.423 38.923 38.487 0.022 0.000 0.996 79 N HN 0.473 nan 8.380 nan 0.000 0.503 80 E N 1.147 121.331 120.200 -0.028 0.000 2.383 80 E HA 0.170 4.520 4.350 0.001 0.000 0.264 80 E C -0.392 176.151 176.600 -0.095 0.000 1.050 80 E CA 0.324 56.712 56.400 -0.020 0.000 0.896 80 E CB 0.669 30.346 29.700 -0.040 0.000 0.982 80 E HN 0.107 nan 8.360 nan 0.000 0.424 81 Q N 1.692 121.525 119.800 0.055 0.000 2.290 81 Q HA 0.348 4.688 4.340 0.001 0.000 0.269 81 Q C -1.272 174.930 176.000 0.336 0.000 1.016 81 Q CA -0.593 55.250 55.803 0.066 0.000 0.754 81 Q CB 1.173 29.949 28.738 0.063 0.000 1.247 81 Q HN 0.373 nan 8.270 nan 0.000 0.451 82 F N 3.715 123.655 119.950 -0.017 0.000 2.361 82 F HA 0.528 5.055 4.527 0.000 0.000 0.364 82 F C 0.039 175.825 175.800 -0.024 0.000 1.117 82 F CA -1.175 56.811 58.000 -0.023 0.000 1.071 82 F CB 0.527 39.512 39.000 -0.025 0.000 1.188 82 F HN 0.343 nan 8.300 nan 0.000 0.464 83 I N 3.650 124.306 120.570 0.143 0.000 2.498 83 I HA 0.304 4.474 4.170 0.001 0.000 0.290 83 I C -0.214 175.911 176.117 0.014 0.000 1.032 83 I CA -0.920 60.415 61.300 0.058 0.000 1.073 83 I CB 1.856 39.873 38.000 0.029 0.000 1.251 83 I HN 0.317 nan 8.210 nan 0.000 0.426 84 N N 3.583 122.282 118.700 -0.002 0.000 2.525 84 N HA 0.404 5.144 4.740 0.001 0.000 0.271 84 N C -0.196 175.285 175.510 -0.049 0.000 1.194 84 N CA -0.279 52.757 53.050 -0.024 0.000 0.964 84 N CB 1.505 39.979 38.487 -0.022 0.000 1.126 84 N HN 0.690 nan 8.380 nan 0.000 0.452 85 A N 0.497 123.284 122.820 -0.056 0.000 2.363 85 A HA 0.557 4.878 4.320 0.001 0.000 0.270 85 A C 0.832 178.366 177.584 -0.082 0.000 1.121 85 A CA -0.063 51.927 52.037 -0.078 0.000 0.800 85 A CB 0.315 19.277 19.000 -0.063 0.000 1.052 85 A HN 0.749 nan 8.150 nan 0.000 0.493 86 A N 2.840 125.590 122.820 -0.117 0.000 1.909 86 A HA 0.272 4.592 4.320 0.001 0.000 0.210 86 A C 0.970 178.503 177.584 -0.085 0.000 1.273 86 A CA 0.727 52.703 52.037 -0.102 0.000 0.654 86 A CB 0.001 18.922 19.000 -0.133 0.000 0.945 86 A HN 0.699 nan 8.150 nan 0.000 0.471 87 K N 0.055 120.376 120.400 -0.132 0.000 2.182 87 K HA 0.678 4.998 4.320 0.001 0.000 0.262 87 K C -1.633 174.962 176.600 -0.008 0.000 0.957 87 K CA -0.137 56.112 56.287 -0.063 0.000 0.842 87 K CB 1.794 34.239 32.500 -0.092 0.000 1.099 87 K HN 0.302 nan 8.250 nan 0.000 0.438 88 I N 4.708 125.335 120.570 0.095 0.000 2.517 88 I HA 0.338 4.508 4.170 0.001 0.000 0.280 88 I C -0.811 175.466 176.117 0.267 0.000 1.061 88 I CA -0.474 60.932 61.300 0.177 0.000 1.091 88 I CB 1.127 39.223 38.000 0.161 0.000 1.205 88 I HN 0.398 nan 8.210 nan 0.000 0.459 89 I N 5.356 126.085 120.570 0.265 0.000 2.410 89 I HA 0.320 4.490 4.170 0.001 0.000 0.286 89 I C 0.357 176.654 176.117 0.299 0.000 1.009 89 I CA -0.509 60.949 61.300 0.262 0.000 1.111 89 I CB 2.055 40.210 38.000 0.258 0.000 1.262 89 I HN 0.504 nan 8.210 nan 0.000 0.443 90 T N 1.414 116.079 114.554 0.185 0.000 2.909 90 T HA 0.223 4.573 4.350 0.001 0.000 0.286 90 T C 0.126 174.908 174.700 0.137 0.000 1.002 90 T CA -0.586 61.578 62.100 0.106 0.000 1.074 90 T CB 1.231 70.047 68.868 -0.088 0.000 0.984 90 T HN 0.446 nan 8.240 nan 0.000 0.495 91 H N 3.962 122.951 119.070 -0.134 0.000 3.094 91 H HA 0.021 4.578 4.556 0.001 0.000 0.320 91 H C -1.228 173.997 175.328 -0.172 0.000 1.000 91 H CA -1.126 54.625 56.048 -0.495 0.000 1.413 91 H CB 1.021 30.341 29.762 -0.737 0.000 1.405 91 H HN 0.466 nan 8.280 nan 0.000 0.586 92 P HA -0.163 nan 4.420 nan 0.000 0.217 92 P C 0.088 177.386 177.300 -0.002 0.000 1.148 92 P CA 1.573 64.570 63.100 -0.171 0.000 0.828 92 P CB 0.233 31.806 31.700 -0.211 0.000 0.783 93 N N -1.510 117.291 118.700 0.170 0.000 2.276 93 N HA 0.080 4.820 4.740 0.001 0.000 0.212 93 N C 0.005 175.610 175.510 0.160 0.000 1.127 93 N CA -0.539 52.617 53.050 0.176 0.000 0.834 93 N CB -0.408 38.188 38.487 0.181 0.000 1.014 93 N HN 0.040 nan 8.380 nan 0.000 0.491 94 F N 2.381 122.358 119.950 0.044 0.000 2.602 94 F HA 0.064 4.591 4.527 0.000 0.000 0.385 94 F C 0.274 176.060 175.800 -0.023 0.000 1.063 94 F CA -0.506 57.487 58.000 -0.013 0.000 1.233 94 F CB 0.258 39.246 39.000 -0.020 0.000 1.067 94 F HN 0.015 nan 8.300 nan 0.000 0.564 95 N N 4.631 122.885 118.700 -0.743 0.000 2.476 95 N HA 0.221 4.961 4.740 0.001 0.000 0.257 95 N C 0.911 175.782 175.510 -1.064 0.000 0.970 95 N CA 0.263 52.900 53.050 -0.689 0.000 0.938 95 N CB 1.574 39.859 38.487 -0.337 0.000 1.144 95 N HN 0.872 nan 8.380 nan 0.000 0.500 96 G N 3.380 111.584 108.800 -0.993 0.000 2.448 96 G HA2 -0.247 3.713 3.960 0.001 0.000 0.219 96 G HA3 -0.247 3.713 3.960 0.001 0.000 0.219 96 G C 1.126 175.820 174.900 -0.342 0.000 1.127 96 G CA 0.642 45.349 45.100 -0.655 0.000 0.766 96 G HN 0.637 nan 8.290 nan 0.000 0.552 97 N N -0.185 118.329 118.700 -0.310 0.000 2.251 97 N HA -0.029 4.711 4.740 0.001 0.000 0.181 97 N C 2.293 177.638 175.510 -0.276 0.000 1.019 97 N CA 1.555 54.464 53.050 -0.235 0.000 0.862 97 N CB -0.069 38.309 38.487 -0.181 0.000 0.992 97 N HN 0.372 nan 8.380 nan 0.000 0.429 98 T N -1.458 112.924 114.554 -0.287 0.000 3.065 98 T HA 0.238 4.588 4.350 0.001 0.000 0.252 98 T C 0.874 175.372 174.700 -0.336 0.000 1.099 98 T CA -0.098 61.822 62.100 -0.300 0.000 1.063 98 T CB -0.081 68.666 68.868 -0.202 0.000 0.948 98 T HN 0.165 nan 8.240 nan 0.000 0.506 99 L N 0.504 121.560 121.223 -0.278 0.000 4.291 99 L HA -0.156 4.184 4.340 0.001 0.000 0.413 99 L C -0.091 176.830 176.870 0.086 0.000 1.162 99 L CA 0.402 55.206 54.840 -0.059 0.000 0.961 99 L CB -2.003 39.959 42.059 -0.161 0.000 2.095 99 L HN 0.411 nan 8.230 nan 0.000 0.838 100 D N 0.971 121.364 120.400 -0.013 0.000 2.382 100 D HA 0.242 4.882 4.640 0.001 0.000 0.245 100 D C 0.773 177.146 176.300 0.121 0.000 1.120 100 D CA 0.639 54.671 54.000 0.053 0.000 0.890 100 D CB 0.366 41.160 40.800 -0.011 0.000 1.201 100 D HN 0.299 nan 8.370 nan 0.000 0.433 101 N N 1.783 120.550 118.700 0.110 0.000 2.756 101 N HA -0.221 4.519 4.740 0.001 0.000 0.248 101 N C -1.232 174.289 175.510 0.018 0.000 1.062 101 N CA 0.440 53.467 53.050 -0.037 0.000 0.696 101 N CB -0.729 37.647 38.487 -0.185 0.000 0.946 101 N HN 0.373 nan 8.380 nan 0.000 0.548 102 D N 1.199 121.650 120.400 0.086 0.000 2.608 102 D HA 0.349 4.989 4.640 0.001 0.000 0.224 102 D C -0.421 175.795 176.300 -0.140 0.000 1.123 102 D CA 0.102 54.137 54.000 0.058 0.000 1.030 102 D CB 0.012 40.962 40.800 0.249 0.000 1.093 102 D HN 0.488 nan 8.370 nan 0.000 0.497 103 I N 1.412 121.815 120.570 -0.278 0.000 2.802 103 I HA 0.468 4.638 4.170 0.001 0.000 0.298 103 I C -1.671 174.403 176.117 -0.072 0.000 1.176 103 I CA -0.982 60.190 61.300 -0.214 0.000 1.025 103 I CB 1.898 39.651 38.000 -0.410 0.000 1.243 103 I HN 0.090 nan 8.210 nan 0.000 0.424 104 M N 7.544 127.184 119.600 0.067 0.000 2.484 104 M HA 0.542 5.022 4.480 0.001 0.000 0.289 104 M C -2.321 174.115 176.300 0.228 0.000 1.206 104 M CA -0.633 54.772 55.300 0.175 0.000 0.892 104 M CB 2.288 34.932 32.600 0.073 0.000 1.712 104 M HN 0.503 nan 8.290 nan 0.000 0.462 105 L N 5.067 126.458 121.223 0.281 0.000 2.341 105 L HA 0.634 4.974 4.340 0.001 0.000 0.278 105 L C -1.131 175.928 176.870 0.314 0.000 1.005 105 L CA -0.688 54.319 54.840 0.279 0.000 0.818 105 L CB 2.075 44.232 42.059 0.164 0.000 1.259 105 L HN 0.689 nan 8.230 nan 0.000 0.418 106 I N 3.335 124.068 120.570 0.272 0.000 2.436 106 I HA 0.331 4.501 4.170 0.001 0.000 0.289 106 I C -0.293 175.726 176.117 -0.163 0.000 1.010 106 I CA -0.568 60.778 61.300 0.077 0.000 1.098 106 I CB 2.109 40.128 38.000 0.032 0.000 1.266 106 I HN 0.507 nan 8.210 nan 0.000 0.434 107 K N 7.327 127.401 120.400 -0.542 0.000 2.213 107 K HA 0.550 4.871 4.320 0.001 0.000 0.270 107 K C -0.829 175.459 176.600 -0.520 0.000 1.002 107 K CA -0.597 55.041 56.287 -1.081 0.000 0.868 107 K CB 1.019 32.613 32.500 -1.510 0.000 1.093 107 K HN 0.548 nan 8.250 nan 0.000 0.454 108 L N 3.079 124.053 121.223 -0.414 0.000 2.439 108 L HA 0.049 4.389 4.340 0.001 0.000 0.269 108 L C 1.656 178.406 176.870 -0.200 0.000 1.179 108 L CA -0.277 54.430 54.840 -0.221 0.000 0.828 108 L CB 1.204 43.178 42.059 -0.143 0.000 1.106 108 L HN 0.831 nan 8.230 nan 0.000 0.467 109 S N -0.549 115.075 115.700 -0.127 0.000 2.481 109 S HA -0.000 4.470 4.470 0.001 0.000 0.231 109 S C 0.600 175.152 174.600 -0.079 0.000 0.996 109 S CA 0.020 58.160 58.200 -0.099 0.000 0.942 109 S CB -0.034 63.126 63.200 -0.066 0.000 0.768 109 S HN 0.604 nan 8.310 nan 0.000 0.520 110 S N 1.807 117.465 115.700 -0.070 0.000 2.546 110 S HA 0.610 5.080 4.470 0.001 0.000 0.274 110 S C -3.075 171.496 174.600 -0.047 0.000 1.121 110 S CA -1.275 56.896 58.200 -0.048 0.000 0.887 110 S CB 1.893 65.076 63.200 -0.027 0.000 1.094 110 S HN 0.053 nan 8.310 nan 0.000 0.474 111 P HA 0.350 nan 4.420 nan 0.000 0.271 111 P C -0.979 176.319 177.300 -0.003 0.000 1.218 111 P CA -0.233 62.856 63.100 -0.018 0.000 0.780 111 P CB 0.352 32.051 31.700 -0.002 0.000 0.901 112 A N 2.154 124.980 122.820 0.010 0.000 2.322 112 A HA 0.436 4.757 4.320 0.001 0.000 0.269 112 A C 0.040 177.638 177.584 0.024 0.000 1.094 112 A CA -0.005 52.046 52.037 0.023 0.000 0.807 112 A CB -0.188 18.835 19.000 0.039 0.000 1.047 112 A HN 0.479 nan 8.150 nan 0.000 0.487 113 T N 3.137 117.704 114.554 0.022 0.000 2.727 113 T HA 0.437 4.787 4.350 0.001 0.000 0.298 113 T C 0.035 174.750 174.700 0.025 0.000 0.942 113 T CA 0.022 62.134 62.100 0.019 0.000 0.997 113 T CB -0.166 68.707 68.868 0.010 0.000 0.917 113 T HN 0.409 nan 8.240 nan 0.000 0.487 114 L N 4.653 125.893 121.223 0.029 0.000 2.349 114 L HA 0.515 4.855 4.340 0.001 0.000 0.275 114 L C 0.776 177.661 176.870 0.025 0.000 1.115 114 L CA -0.451 54.410 54.840 0.033 0.000 0.820 114 L CB 0.307 42.389 42.059 0.039 0.000 1.135 114 L HN 0.628 nan 8.230 nan 0.000 0.445 115 N N -0.267 118.448 118.700 0.026 0.000 3.593 115 N HA 0.043 4.784 4.740 0.001 0.000 0.357 115 N C 0.407 175.928 175.510 0.019 0.000 1.518 115 N CA -0.434 52.627 53.050 0.019 0.000 0.823 115 N CB 0.887 39.382 38.487 0.012 0.000 2.346 115 N HN 0.384 nan 8.380 nan 0.000 0.521 116 S N 0.105 115.812 115.700 0.012 0.000 2.368 116 S HA -0.001 4.469 4.470 0.001 0.000 0.225 116 S C 1.281 175.884 174.600 0.005 0.000 1.030 116 S CA 1.283 59.488 58.200 0.008 0.000 0.999 116 S CB -0.003 63.197 63.200 0.000 0.000 0.844 116 S HN 0.281 nan 8.310 nan 0.000 0.459 117 R N 0.242 120.745 120.500 0.006 0.000 2.280 117 R HA 0.256 4.597 4.340 0.001 0.000 0.195 117 R C -0.288 176.025 176.300 0.020 0.000 0.935 117 R CA 0.213 56.316 56.100 0.005 0.000 1.033 117 R CB -0.014 30.291 30.300 0.010 0.000 0.964 117 R HN 0.258 nan 8.270 nan 0.000 0.489 118 V N 1.044 120.977 119.914 0.032 0.000 2.443 118 V HA 0.693 4.813 4.120 0.001 0.000 0.293 118 V C -0.311 175.819 176.094 0.061 0.000 1.021 118 V CA -0.833 61.496 62.300 0.050 0.000 0.848 118 V CB 1.524 33.378 31.823 0.051 0.000 0.998 118 V HN 0.230 nan 8.190 nan 0.000 0.424 119 A N 3.383 126.255 122.820 0.088 0.000 2.593 119 A HA 0.978 5.298 4.320 0.001 0.000 0.290 119 A C -0.178 177.500 177.584 0.157 0.000 1.126 119 A CA -0.354 51.748 52.037 0.109 0.000 0.695 119 A CB 2.053 21.121 19.000 0.113 0.000 1.290 119 A HN 0.825 nan 8.150 nan 0.000 0.414 120 T N -1.683 112.949 114.554 0.130 0.000 2.929 120 T HA 0.637 4.988 4.350 0.001 0.000 0.284 120 T C -0.310 174.435 174.700 0.074 0.000 1.014 120 T CA -0.604 61.568 62.100 0.120 0.000 1.051 120 T CB 1.387 70.301 68.868 0.076 0.000 1.028 120 T HN 1.469 nan 8.240 nan 0.000 0.485 121 V N 1.260 121.169 119.914 -0.007 0.000 2.630 121 V HA 0.639 4.759 4.120 0.001 0.000 0.305 121 V C 0.228 176.249 176.094 -0.122 0.000 1.046 121 V CA -0.575 61.591 62.300 -0.223 0.000 0.934 121 V CB 1.970 33.440 31.823 -0.589 0.000 1.003 121 V HN 1.157 nan 8.190 nan 0.000 0.451 122 S N 4.900 120.522 115.700 -0.131 0.000 2.562 122 S HA 0.590 5.061 4.470 0.001 0.000 0.275 122 S C -0.351 174.208 174.600 -0.068 0.000 1.281 122 S CA -0.558 57.596 58.200 -0.075 0.000 1.045 122 S CB 0.486 63.650 63.200 -0.061 0.000 0.962 122 S HN 0.597 nan 8.310 nan 0.000 0.503 123 L N 5.596 126.796 121.223 -0.038 0.000 2.453 123 L HA 0.425 4.765 4.340 0.001 0.000 0.261 123 L C -1.741 175.117 176.870 -0.019 0.000 1.179 123 L CA -1.852 52.977 54.840 -0.020 0.000 0.813 123 L CB 0.483 42.538 42.059 -0.006 0.000 1.110 123 L HN 0.515 nan 8.230 nan 0.000 0.466 124 P HA 0.187 nan 4.420 nan 0.000 0.282 124 P C -1.149 176.147 177.300 -0.006 0.000 1.249 124 P CA -0.674 62.420 63.100 -0.011 0.000 0.806 124 P CB 1.048 32.744 31.700 -0.006 0.000 0.984 128 c N 2.009 120.601 118.600 -0.014 0.000 2.605 128 c HA 0.817 5.387 4.570 0.001 0.000 0.404 128 c C 1.445 175.525 174.090 -0.017 0.000 1.284 128 c CA 0.104 56.424 56.329 -0.015 0.000 2.199 128 c CB -0.238 42.262 42.510 -0.016 0.000 2.647 128 c HN 1.075 nan 8.230 nan 0.000 0.604 129 A N 2.036 124.844 122.820 -0.021 0.000 2.371 129 A HA 0.606 4.926 4.320 0.001 0.000 0.257 129 A C 0.478 178.048 177.584 -0.024 0.000 1.089 129 A CA 0.149 52.171 52.037 -0.026 0.000 0.794 129 A CB 0.112 19.090 19.000 -0.037 0.000 1.029 129 A HN 1.275 nan 8.150 nan 0.000 0.488 133 G N 0.214 108.991 108.800 -0.038 0.000 2.268 133 G HA2 -0.109 3.851 3.960 0.001 0.000 0.240 133 G HA3 -0.109 3.851 3.960 0.001 0.000 0.240 133 G C 0.599 175.478 174.900 -0.034 0.000 1.010 133 G CA 0.709 45.790 45.100 -0.032 0.000 0.618 133 G HN 1.809 nan 8.290 nan 0.000 0.516 134 T N 1.749 116.279 114.554 -0.039 0.000 2.908 134 T HA 0.363 4.714 4.350 0.001 0.000 0.301 134 T C 0.303 174.973 174.700 -0.050 0.000 1.019 134 T CA 0.649 62.726 62.100 -0.038 0.000 1.152 134 T CB 1.375 70.219 68.868 -0.041 0.000 0.966 134 T HN 0.435 nan 8.240 nan 0.000 0.540 135 E N 1.671 121.852 120.200 -0.032 0.000 2.259 135 E HA 0.345 4.695 4.350 0.001 0.000 0.281 135 E C -0.724 175.855 176.600 -0.034 0.000 1.027 135 E CA -0.650 55.733 56.400 -0.028 0.000 0.838 135 E CB 0.465 30.168 29.700 0.005 0.000 1.066 135 E HN 0.680 nan 8.360 nan 0.000 0.401 136 c N 3.240 121.808 118.600 -0.053 0.000 2.913 136 c HA 0.582 5.152 4.570 0.001 0.000 0.322 136 c C -0.902 173.172 174.090 -0.027 0.000 1.292 136 c CA -0.956 55.339 56.329 -0.057 0.000 1.649 136 c CB 0.996 43.437 42.510 -0.115 0.000 2.139 136 c HN 0.715 nan 8.230 nan 0.000 0.475 137 L N 2.005 123.219 121.223 -0.014 0.000 2.325 137 L HA 0.719 5.059 4.340 0.001 0.000 0.281 137 L C -0.812 176.053 176.870 -0.008 0.000 1.004 137 L CA -0.102 54.747 54.840 0.015 0.000 0.823 137 L CB 0.447 42.541 42.059 0.058 0.000 1.236 137 L HN 0.587 nan 8.230 nan 0.000 0.415 138 I N 3.851 124.403 120.570 -0.030 0.000 2.525 138 I HA 0.723 4.893 4.170 0.001 0.000 0.301 138 I C -0.160 175.919 176.117 -0.064 0.000 0.992 138 I CA -0.449 60.832 61.300 -0.032 0.000 1.162 138 I CB 2.001 39.986 38.000 -0.024 0.000 1.332 138 I HN 0.755 nan 8.210 nan 0.000 0.458 139 S N 2.750 118.409 115.700 -0.067 0.000 2.570 139 S HA 0.981 5.451 4.470 0.001 0.000 0.270 139 S C -0.633 173.854 174.600 -0.188 0.000 1.149 139 S CA -0.625 57.468 58.200 -0.177 0.000 0.837 139 S CB 2.350 65.405 63.200 -0.241 0.000 1.124 139 S HN 1.198 nan 8.310 nan 0.000 0.465 140 G N -0.227 108.371 108.800 -0.336 0.000 2.316 140 G HA2 0.398 4.358 3.960 0.001 0.000 0.296 140 G HA3 0.398 4.358 3.960 0.001 0.000 0.296 140 G C -1.435 173.233 174.900 -0.386 0.000 1.399 140 G CA -0.769 44.154 45.100 -0.296 0.000 0.833 140 G HN 0.648 nan 8.290 nan 0.000 0.565 141 W N 1.243 122.510 121.300 -0.055 0.000 3.067 141 W HA 0.401 5.061 4.660 0.000 0.000 0.417 141 W C 1.032 177.585 176.519 0.058 0.000 1.029 141 W CA -0.117 57.157 57.345 -0.117 0.000 1.992 141 W CB 0.858 30.061 29.460 -0.427 0.000 1.122 141 W HN 0.802 nan 8.180 nan 0.000 0.681 142 G N 1.109 110.072 108.800 0.273 0.000 2.621 142 G HA2 -0.060 3.900 3.960 0.001 0.000 0.271 142 G HA3 -0.060 3.900 3.960 0.001 0.000 0.271 142 G C 0.076 175.038 174.900 0.103 0.000 1.236 142 G CA -0.444 44.844 45.100 0.313 0.000 0.958 142 G HN -0.058 nan 8.290 nan 0.000 0.512 143 N N -0.619 118.044 118.700 -0.063 0.000 2.356 143 N HA -0.039 4.701 4.740 0.001 0.000 0.252 143 N C 1.465 176.838 175.510 -0.229 0.000 1.241 143 N CA 0.815 53.558 53.050 -0.511 0.000 0.861 143 N CB 0.885 39.147 38.487 -0.376 0.000 1.075 143 N HN 0.490 nan 8.380 nan 0.000 0.461 144 T N -0.281 114.126 114.554 -0.245 0.000 3.105 144 T HA 0.260 4.611 4.350 0.001 0.000 0.253 144 T C 0.313 174.959 174.700 -0.091 0.000 1.047 144 T CA 0.109 62.138 62.100 -0.119 0.000 0.944 144 T CB 0.085 68.898 68.868 -0.090 0.000 1.016 144 T HN 0.352 nan 8.240 nan 0.000 0.544 145 K N 0.823 121.155 120.400 -0.113 0.000 2.375 145 K HA 0.485 4.805 4.320 0.001 0.000 0.249 145 K C 0.446 177.022 176.600 -0.040 0.000 0.942 145 K CA -0.411 55.837 56.287 -0.065 0.000 0.806 145 K CB 2.078 34.538 32.500 -0.067 0.000 1.227 145 K HN 0.092 nan 8.250 nan 0.000 0.430 146 S N -0.902 114.790 115.700 -0.012 0.000 2.517 146 S HA -0.000 4.470 4.470 0.001 0.000 0.214 146 S C 1.425 176.029 174.600 0.007 0.000 0.991 146 S CA 0.358 58.562 58.200 0.006 0.000 0.906 146 S CB 0.443 63.657 63.200 0.023 0.000 0.789 146 S HN 0.434 nan 8.310 nan 0.000 0.513 147 S N 0.204 115.905 115.700 0.002 0.000 2.731 147 S HA 0.523 4.993 4.470 0.001 0.000 0.244 147 S C 1.150 175.753 174.600 0.006 0.000 1.084 147 S CA 0.359 58.563 58.200 0.007 0.000 0.877 147 S CB -0.094 63.111 63.200 0.010 0.000 0.798 147 S HN 0.655 nan 8.310 nan 0.000 0.496 148 G N 0.570 109.370 108.800 -0.001 0.000 2.945 148 G HA2 0.616 4.577 3.960 0.001 0.000 0.156 148 G HA3 0.616 4.577 3.960 0.001 0.000 0.156 148 G C -0.986 173.910 174.900 -0.008 0.000 1.375 148 G CA -0.252 44.849 45.100 0.003 0.000 1.039 148 G HN 0.390 nan 8.290 nan 0.000 0.586 149 S N -1.513 114.180 115.700 -0.011 0.000 2.543 149 S HA 0.646 5.116 4.470 0.001 0.000 0.271 149 S C -1.102 173.459 174.600 -0.066 0.000 1.148 149 S CA -0.409 57.766 58.200 -0.042 0.000 0.914 149 S CB 1.728 64.987 63.200 0.098 0.000 1.096 149 S HN 0.836 nan 8.310 nan 0.000 0.471 150 S N 2.040 117.595 115.700 -0.242 0.000 2.605 150 S HA 0.556 5.026 4.470 0.001 0.000 0.279 150 S C -2.240 172.153 174.600 -0.345 0.000 1.166 150 S CA -0.467 57.647 58.200 -0.144 0.000 0.975 150 S CB 0.391 63.540 63.200 -0.084 0.000 1.111 150 S HN 0.549 nan 8.310 nan 0.000 0.465 151 Y N 4.691 125.018 120.300 0.044 0.000 2.335 151 Y HA 0.530 5.080 4.550 0.001 0.000 0.338 151 Y C -1.651 174.280 175.900 0.052 0.000 0.977 151 Y CA -1.525 56.610 58.100 0.058 0.000 1.114 151 Y CB 1.282 39.782 38.460 0.066 0.000 1.182 151 Y HN 0.498 nan 8.280 nan 0.000 0.463 152 P HA 0.230 nan 4.420 nan 0.000 0.277 152 P C -0.063 177.332 177.300 0.159 0.000 1.240 152 P CA -0.305 62.865 63.100 0.117 0.000 0.798 152 P CB 2.113 33.852 31.700 0.065 0.000 0.979 153 S N 0.172 115.931 115.700 0.098 0.000 2.388 153 S HA 0.057 4.528 4.470 0.001 0.000 0.223 153 S C 0.982 175.669 174.600 0.145 0.000 1.034 153 S CA 0.364 58.608 58.200 0.073 0.000 0.963 153 S CB -0.176 63.037 63.200 0.021 0.000 0.827 153 S HN 0.349 nan 8.310 nan 0.000 0.481 154 L N 2.183 123.449 121.223 0.071 0.000 2.375 154 L HA 0.412 4.752 4.340 0.001 0.000 0.271 154 L C 0.035 176.871 176.870 -0.057 0.000 1.107 154 L CA -0.520 54.297 54.840 -0.038 0.000 0.806 154 L CB 0.311 42.228 42.059 -0.237 0.000 1.146 154 L HN 0.227 nan 8.230 nan 0.000 0.447 155 L N 3.213 124.299 121.223 -0.229 0.000 2.499 155 L HA 0.044 4.384 4.340 0.001 0.000 0.273 155 L C 0.227 176.835 176.870 -0.436 0.000 1.195 155 L CA 0.586 54.981 54.840 -0.741 0.000 0.882 155 L CB 0.162 41.802 42.059 -0.698 0.000 1.133 155 L HN 0.505 nan 8.230 nan 0.000 0.483 156 Q N 4.082 123.604 119.800 -0.463 0.000 2.235 156 Q HA 0.437 4.778 4.340 0.001 0.000 0.256 156 Q C -0.944 174.815 176.000 -0.402 0.000 0.951 156 Q CA -0.375 55.222 55.803 -0.344 0.000 0.890 156 Q CB 1.915 30.513 28.738 -0.233 0.000 1.279 156 Q HN 0.718 nan 8.270 nan 0.000 0.444 157 c N 1.733 120.002 118.600 -0.552 0.000 2.707 157 c HA 0.810 5.381 4.570 0.001 0.000 0.313 157 c C -0.814 172.937 174.090 -0.565 0.000 1.209 157 c CA -0.613 55.348 56.329 -0.613 0.000 1.635 157 c CB 1.642 43.626 42.510 -0.877 0.000 2.206 157 c HN 0.777 nan 8.230 nan 0.000 0.485 158 L N 2.443 123.532 121.223 -0.224 0.000 2.526 158 L HA 0.499 4.840 4.340 0.001 0.000 0.263 158 L C -1.138 175.798 176.870 0.109 0.000 0.943 158 L CA -0.198 54.652 54.840 0.017 0.000 0.859 158 L CB 1.197 43.284 42.059 0.047 0.000 1.313 158 L HN 0.645 nan 8.230 nan 0.000 0.406 159 K N 4.091 124.624 120.400 0.221 0.000 2.211 159 K HA 0.884 5.204 4.320 0.001 0.000 0.275 159 K C -0.898 175.831 176.600 0.214 0.000 1.024 159 K CA -0.327 56.067 56.287 0.178 0.000 0.887 159 K CB 1.647 34.260 32.500 0.188 0.000 1.084 159 K HN 0.721 nan 8.250 nan 0.000 0.463 160 A N 4.227 127.073 122.820 0.044 0.000 2.520 160 A HA 0.577 4.897 4.320 0.001 0.000 0.298 160 A C -2.819 174.621 177.584 -0.239 0.000 1.051 160 A CA -1.526 50.400 52.037 -0.184 0.000 0.690 160 A CB 1.494 20.317 19.000 -0.294 0.000 1.281 160 A HN 0.454 nan 8.150 nan 0.000 0.402 161 P HA 0.378 nan 4.420 nan 0.000 0.286 161 P C -0.377 176.793 177.300 -0.218 0.000 1.261 161 P CA -0.182 62.792 63.100 -0.210 0.000 0.821 161 P CB 1.399 33.002 31.700 -0.163 0.000 1.013 162 V N 4.246 124.071 119.914 -0.149 0.000 2.521 162 V HA 0.024 4.145 4.120 0.001 0.000 0.286 162 V C 1.057 177.095 176.094 -0.094 0.000 1.034 162 V CA 0.131 62.356 62.300 -0.125 0.000 1.045 162 V CB -0.129 31.640 31.823 -0.091 0.000 0.974 162 V HN 0.383 nan 8.190 nan 0.000 0.480 163 L N 4.328 125.504 121.223 -0.079 0.000 2.439 163 L HA 0.418 4.758 4.340 0.001 0.000 0.259 163 L C 0.957 177.813 176.870 -0.025 0.000 1.129 163 L CA -0.169 54.641 54.840 -0.050 0.000 0.803 163 L CB 1.383 43.420 42.059 -0.037 0.000 1.161 163 L HN 0.817 nan 8.230 nan 0.000 0.462 164 S N -0.964 114.727 115.700 -0.015 0.000 2.589 164 S HA -0.038 4.432 4.470 0.001 0.000 0.265 164 S C 0.585 175.188 174.600 0.005 0.000 1.342 164 S CA -0.284 57.913 58.200 -0.005 0.000 1.005 164 S CB 1.054 64.252 63.200 -0.003 0.000 0.909 164 S HN 0.740 nan 8.310 nan 0.000 0.555 165 D N 1.127 121.532 120.400 0.008 0.000 2.144 165 D HA -0.140 4.500 4.640 0.001 0.000 0.200 165 D C 2.220 178.534 176.300 0.023 0.000 0.978 165 D CA 1.895 55.905 54.000 0.017 0.000 0.833 165 D CB -0.348 40.460 40.800 0.014 0.000 0.961 165 D HN 0.671 nan 8.370 nan 0.000 0.470 166 S N -1.020 114.690 115.700 0.016 0.000 2.368 166 S HA -0.135 4.335 4.470 0.001 0.000 0.225 166 S C 2.141 176.752 174.600 0.019 0.000 1.030 166 S CA 1.383 59.593 58.200 0.017 0.000 0.999 166 S CB -0.522 62.684 63.200 0.010 0.000 0.844 166 S HN 0.135 nan 8.310 nan 0.000 0.459 167 S N 0.636 116.345 115.700 0.016 0.000 2.368 167 S HA -0.094 4.377 4.470 0.001 0.000 0.224 167 S C 2.149 176.768 174.600 0.031 0.000 1.029 167 S CA 0.965 59.173 58.200 0.014 0.000 0.988 167 S CB -0.994 62.211 63.200 0.008 0.000 0.838 167 S HN 0.757 nan 8.310 nan 0.000 0.462 168 c N 2.043 120.672 118.600 0.048 0.000 2.432 168 c HA -0.010 4.560 4.570 0.001 0.000 0.277 168 c C 2.524 176.692 174.090 0.129 0.000 1.249 168 c CA 0.943 57.327 56.329 0.092 0.000 1.725 168 c CB -1.027 41.524 42.510 0.067 0.000 2.028 168 c HN 0.525 nan 8.230 nan 0.000 0.477 169 K N 0.882 121.335 120.400 0.089 0.000 2.148 169 K HA -0.097 4.224 4.320 0.001 0.000 0.204 169 K C 2.178 178.823 176.600 0.074 0.000 1.050 169 K CA 1.739 58.083 56.287 0.094 0.000 0.942 169 K CB -0.122 32.416 32.500 0.065 0.000 0.724 169 K HN 0.723 nan 8.250 nan 0.000 0.446 170 S N -0.139 115.584 115.700 0.038 0.000 2.436 170 S HA -0.031 4.440 4.470 0.001 0.000 0.228 170 S C 1.938 176.520 174.600 -0.031 0.000 1.014 170 S CA 0.998 59.202 58.200 0.006 0.000 0.950 170 S CB 0.064 63.261 63.200 -0.005 0.000 0.784 170 S HN 0.033 nan 8.310 nan 0.000 0.504 171 S N 0.333 116.008 115.700 -0.041 0.000 2.387 171 S HA 0.128 4.599 4.470 0.001 0.000 0.226 171 S C -0.220 174.168 174.600 -0.353 0.000 1.026 171 S CA 0.569 58.644 58.200 -0.208 0.000 0.972 171 S CB -0.293 62.778 63.200 -0.214 0.000 0.814 171 S HN 0.709 nan 8.310 nan 0.000 0.477 172 Y N 0.935 121.243 120.300 0.012 0.000 2.584 172 Y HA 0.380 4.931 4.550 0.001 0.000 0.358 172 Y C -2.937 173.007 175.900 0.075 0.000 1.028 172 Y CA -2.830 55.310 58.100 0.067 0.000 1.148 172 Y CB 0.300 38.841 38.460 0.135 0.000 1.126 172 Y HN 0.019 nan 8.280 nan 0.000 0.658 173 P HA 0.040 nan 4.420 nan 0.000 0.260 173 P C 0.972 178.338 177.300 0.110 0.000 1.185 173 P CA 1.467 64.624 63.100 0.096 0.000 0.763 173 P CB 0.579 32.306 31.700 0.045 0.000 0.776 174 G N 3.192 112.049 108.800 0.094 0.000 2.168 174 G HA2 -0.319 3.641 3.960 0.001 0.000 0.257 174 G HA3 -0.319 3.641 3.960 0.001 0.000 0.257 174 G C 0.647 175.602 174.900 0.092 0.000 0.997 174 G CA 0.225 45.371 45.100 0.076 0.000 0.708 174 G HN 0.596 nan 8.290 nan 0.000 0.520 175 Q N -1.168 118.726 119.800 0.157 0.000 2.185 175 Q HA 0.319 4.659 4.340 0.001 0.000 0.234 175 Q C 0.542 176.674 176.000 0.220 0.000 0.819 175 Q CA -0.258 55.651 55.803 0.177 0.000 0.961 175 Q CB 1.073 29.994 28.738 0.304 0.000 1.140 175 Q HN 0.488 nan 8.270 nan 0.000 0.492 176 I N 2.662 123.346 120.570 0.191 0.000 2.325 176 I HA 0.142 4.313 4.170 0.001 0.000 0.291 176 I C 0.927 177.108 176.117 0.107 0.000 1.019 176 I CA 0.084 61.482 61.300 0.162 0.000 1.302 176 I CB 0.685 38.762 38.000 0.128 0.000 1.401 176 I HN 0.057 nan 8.210 nan 0.000 0.485 177 T N 1.630 116.246 114.554 0.104 0.000 2.884 177 T HA 0.441 4.791 4.350 0.001 0.000 0.277 177 T C 1.278 176.009 174.700 0.052 0.000 0.976 177 T CA -0.244 61.895 62.100 0.064 0.000 0.956 177 T CB 1.469 70.370 68.868 0.056 0.000 1.113 177 T HN 0.671 nan 8.240 nan 0.000 0.554 178 G N -0.018 108.798 108.800 0.026 0.000 2.679 178 G HA2 -0.040 3.920 3.960 0.001 0.000 0.212 178 G HA3 -0.040 3.920 3.960 0.001 0.000 0.212 178 G C 0.897 175.799 174.900 0.003 0.000 1.137 178 G CA -0.149 44.956 45.100 0.008 0.000 0.787 178 G HN 0.744 nan 8.290 nan 0.000 0.534 179 N N 0.183 118.904 118.700 0.035 0.000 2.273 179 N HA 0.259 4.999 4.740 0.001 0.000 0.231 179 N C -0.172 175.417 175.510 0.132 0.000 1.134 179 N CA 0.165 53.256 53.050 0.069 0.000 0.856 179 N CB 0.651 39.212 38.487 0.124 0.000 1.068 179 N HN 0.297 nan 8.380 nan 0.000 0.510 180 M N 1.100 120.761 119.600 0.102 0.000 2.457 180 M HA 0.523 5.003 4.480 0.001 0.000 0.300 180 M C -0.858 175.483 176.300 0.069 0.000 1.141 180 M CA -0.768 54.596 55.300 0.107 0.000 0.901 180 M CB 2.906 35.582 32.600 0.127 0.000 1.687 180 M HN -0.075 nan 8.290 nan 0.000 0.449 181 I N -1.474 119.140 120.570 0.073 0.000 2.730 181 I HA 0.675 4.846 4.170 0.001 0.000 0.298 181 I C -1.101 175.065 176.117 0.081 0.000 1.089 181 I CA -0.732 60.602 61.300 0.057 0.000 1.041 181 I CB 1.999 40.026 38.000 0.045 0.000 1.235 181 I HN 0.575 nan 8.210 nan 0.000 0.423 182 c N 4.368 122.998 118.600 0.051 0.000 2.388 182 c HA 0.693 5.264 4.570 0.001 0.000 0.362 182 c C 0.279 174.399 174.090 0.050 0.000 1.266 182 c CA -0.295 56.078 56.329 0.073 0.000 2.028 182 c CB 0.836 43.377 42.510 0.052 0.000 2.440 182 c HN 0.576 nan 8.230 nan 0.000 0.547 183 V N 4.557 124.531 119.914 0.099 0.000 2.439 183 V HA 0.314 4.434 4.120 0.001 0.000 0.277 183 V C -0.738 175.303 176.094 -0.088 0.000 1.008 183 V CA -0.243 61.982 62.300 -0.125 0.000 0.846 183 V CB 0.207 31.749 31.823 -0.469 0.000 1.031 183 V HN 0.699 nan 8.190 nan 0.000 0.441 184 F N 3.703 123.680 119.950 0.045 0.000 2.404 184 F HA 0.437 4.965 4.527 0.001 0.000 0.345 184 F C 1.314 177.129 175.800 0.025 0.000 1.110 184 F CA -0.639 57.379 58.000 0.030 0.000 1.130 184 F CB 1.153 40.168 39.000 0.026 0.000 1.129 184 F HN 0.284 nan 8.300 nan 0.000 0.500 185 L N 2.140 123.462 121.223 0.165 0.000 2.376 185 L HA -0.100 4.240 4.340 0.001 0.000 0.219 185 L C 2.132 179.056 176.870 0.089 0.000 1.133 185 L CA 0.716 55.608 54.840 0.088 0.000 0.816 185 L CB -0.403 41.686 42.059 0.050 0.000 0.933 185 L HN 0.670 nan 8.230 nan 0.000 0.449 186 E N 0.961 121.239 120.200 0.129 0.000 2.502 186 E HA 0.080 4.430 4.350 0.001 0.000 0.194 186 E C 0.768 177.410 176.600 0.071 0.000 1.062 186 E CA 0.586 57.032 56.400 0.076 0.000 0.867 186 E CB -0.010 29.720 29.700 0.051 0.000 0.888 186 E HN 0.250 nan 8.360 nan 0.000 0.510 187 G N 2.474 111.345 108.800 0.118 0.000 3.391 187 G HA2 -0.289 3.671 3.960 0.001 0.000 0.675 187 G HA3 -0.289 3.671 3.960 0.001 0.000 0.675 187 G C -0.590 174.358 174.900 0.079 0.000 0.899 187 G CA 0.038 45.202 45.100 0.106 0.000 0.755 187 G HN 0.259 nan 8.290 nan 0.000 0.475 188 K N 0.710 121.169 120.400 0.098 0.000 6.677 188 K HA -0.048 4.272 4.320 0.001 0.000 0.638 188 K C -0.129 176.625 176.600 0.256 0.000 2.505 188 K CA 1.650 58.037 56.287 0.166 0.000 1.869 188 K CB 0.012 32.622 32.500 0.183 0.000 1.896 188 K HN 1.048 nan 8.250 nan 0.000 0.278 189 D N -0.510 119.998 120.400 0.181 0.000 2.807 189 D HA 0.189 4.829 4.640 0.001 0.000 0.279 189 D C -1.114 175.265 176.300 0.132 0.000 1.247 189 D CA 0.093 54.196 54.000 0.171 0.000 0.749 189 D CB 1.154 42.041 40.800 0.144 0.000 1.264 189 D HN 0.386 nan 8.370 nan 0.000 0.421 190 S N -0.378 115.411 115.700 0.149 0.000 2.669 190 S HA 0.784 5.255 4.470 0.001 0.000 0.270 190 S C 0.131 174.780 174.600 0.081 0.000 1.225 190 S CA -0.440 57.833 58.200 0.122 0.000 0.991 190 S CB 1.574 64.878 63.200 0.174 0.000 0.987 190 S HN 0.707 nan 8.310 nan 0.000 0.552 191 c N -0.363 118.287 118.600 0.084 0.000 3.292 191 c HA 0.529 5.100 4.570 0.001 0.000 0.369 191 c C -1.295 172.874 174.090 0.130 0.000 1.664 191 c CA -0.499 55.880 56.329 0.083 0.000 1.204 191 c CB 0.857 43.398 42.510 0.052 0.000 1.978 191 c HN 1.001 nan 8.230 nan 0.000 0.435 192 Q N 0.585 120.476 119.800 0.152 0.000 2.286 192 Q HA 0.416 4.756 4.340 0.001 0.000 0.290 192 Q C 0.939 177.127 176.000 0.313 0.000 1.049 192 Q CA 2.151 58.083 55.803 0.215 0.000 0.923 192 Q CB 0.215 29.085 28.738 0.221 0.000 1.183 192 Q HN 1.495 nan 8.270 nan 0.000 0.383 193 G N 2.589 111.559 108.800 0.284 0.000 2.195 193 G HA2 -0.208 3.752 3.960 0.001 0.000 0.224 193 G HA3 -0.208 3.752 3.960 0.001 0.000 0.224 193 G C 0.379 175.499 174.900 0.366 0.000 0.990 193 G CA 0.130 45.438 45.100 0.347 0.000 0.639 193 G HN 0.635 nan 8.290 nan 0.000 0.514 194 D N 0.746 121.302 120.400 0.259 0.000 2.389 194 D HA 0.222 4.862 4.640 0.001 0.000 0.206 194 D C 1.267 177.666 176.300 0.165 0.000 1.055 194 D CA 0.494 54.622 54.000 0.213 0.000 0.856 194 D CB 0.298 41.194 40.800 0.158 0.000 0.957 194 D HN 0.301 nan 8.370 nan 0.000 0.509 195 S N -0.328 115.467 115.700 0.159 0.000 2.599 195 S HA 0.222 4.693 4.470 0.001 0.000 0.303 195 S C 1.563 176.185 174.600 0.038 0.000 1.267 195 S CA 1.071 59.356 58.200 0.141 0.000 1.055 195 S CB 0.641 63.982 63.200 0.235 0.000 0.790 195 S HN 0.509 nan 8.310 nan 0.000 0.500 196 G N 2.383 111.203 108.800 0.032 0.000 2.205 196 G HA2 -0.219 3.742 3.960 0.001 0.000 0.261 196 G HA3 -0.219 3.742 3.960 0.001 0.000 0.261 196 G C 0.473 175.411 174.900 0.063 0.000 0.980 196 G CA 0.148 45.248 45.100 0.001 0.000 0.632 196 G HN 1.153 nan 8.290 nan 0.000 0.533 197 G N 0.787 109.649 108.800 0.103 0.000 2.667 197 G HA2 0.550 4.510 3.960 0.001 0.000 0.250 197 G HA3 0.550 4.510 3.960 0.001 0.000 0.250 197 G C -1.658 173.323 174.900 0.136 0.000 1.212 197 G CA -0.092 45.081 45.100 0.121 0.000 0.874 197 G HN 0.381 nan 8.290 nan 0.000 0.561 198 P HA 0.344 nan 4.420 nan 0.000 0.281 198 P C -0.874 176.477 177.300 0.084 0.000 1.249 198 P CA -0.434 62.749 63.100 0.138 0.000 0.810 198 P CB 1.901 33.754 31.700 0.254 0.000 1.008 199 V N 2.873 122.798 119.914 0.020 0.000 2.398 199 V HA 0.185 4.306 4.120 0.001 0.000 0.282 199 V C 0.060 176.114 176.094 -0.066 0.000 1.014 199 V CA -0.619 61.633 62.300 -0.080 0.000 0.838 199 V CB 1.824 33.509 31.823 -0.230 0.000 1.018 199 V HN 0.262 nan 8.190 nan 0.000 0.432 200 V N 3.911 123.797 119.914 -0.046 0.000 2.398 200 V HA 0.508 4.628 4.120 0.001 0.000 0.286 200 V C -0.167 175.893 176.094 -0.057 0.000 1.026 200 V CA -0.348 61.910 62.300 -0.070 0.000 0.868 200 V CB 1.696 33.460 31.823 -0.098 0.000 0.982 200 V HN 0.959 nan 8.190 nan 0.000 0.443 201 c N 4.393 122.955 118.600 -0.064 0.000 2.396 201 c HA 0.511 5.082 4.570 0.001 0.000 0.321 201 c C 0.500 174.565 174.090 -0.042 0.000 1.233 201 c CA -1.170 55.129 56.329 -0.049 0.000 1.440 201 c CB 0.628 43.104 42.510 -0.057 0.000 2.110 201 c HN 0.958 nan 8.230 nan 0.000 0.473 202 N N 1.591 120.274 118.700 -0.028 0.000 2.727 202 N HA -0.183 4.557 4.740 0.001 0.000 0.249 202 N C 1.016 176.507 175.510 -0.033 0.000 1.048 202 N CA 1.780 54.816 53.050 -0.023 0.000 0.714 202 N CB -1.217 37.256 38.487 -0.023 0.000 0.959 202 N HN 1.736 nan 8.380 nan 0.000 0.544 203 G N -1.176 107.599 108.800 -0.041 0.000 2.168 203 G HA2 -0.344 3.616 3.960 0.001 0.000 0.257 203 G HA3 -0.344 3.616 3.960 0.001 0.000 0.257 203 G C 0.037 174.878 174.900 -0.099 0.000 0.997 203 G CA 1.161 46.223 45.100 -0.064 0.000 0.708 203 G HN 0.624 nan 8.290 nan 0.000 0.520 210 Q N 2.506 122.287 119.800 -0.031 0.000 2.378 210 Q HA 0.508 4.848 4.340 0.001 0.000 0.229 210 Q C 0.576 176.585 176.000 0.015 0.000 0.882 210 Q CA 0.794 56.590 55.803 -0.012 0.000 0.936 210 Q CB 1.935 30.649 28.738 -0.039 0.000 1.092 210 Q HN 0.758 nan 8.270 nan 0.000 0.535 211 G N 0.250 109.053 108.800 0.005 0.000 2.672 211 G HA2 0.692 4.653 3.960 0.001 0.000 0.292 211 G HA3 0.692 4.653 3.960 0.001 0.000 0.292 211 G C -1.332 173.643 174.900 0.126 0.000 1.375 211 G CA -0.539 44.601 45.100 0.067 0.000 0.890 211 G HN 0.011 nan 8.290 nan 0.000 0.476 212 I N 0.797 121.498 120.570 0.219 0.000 2.466 212 I HA 0.231 4.401 4.170 0.001 0.000 0.289 212 I C 0.007 176.305 176.117 0.303 0.000 1.026 212 I CA -1.030 60.394 61.300 0.208 0.000 1.078 212 I CB 2.356 40.433 38.000 0.128 0.000 1.249 212 I HN 0.140 nan 8.210 nan 0.000 0.429 213 V N 5.311 125.407 119.914 0.303 0.000 2.539 213 V HA -0.059 4.062 4.120 0.001 0.000 0.300 213 V C 0.836 176.979 176.094 0.082 0.000 1.019 213 V CA 0.873 63.276 62.300 0.171 0.000 1.160 213 V CB 0.714 32.644 31.823 0.177 0.000 0.901 213 V HN 0.976 nan 8.190 nan 0.000 0.481 214 S N 5.128 120.784 115.700 -0.073 0.000 3.200 214 S HA 0.387 4.857 4.470 0.001 0.000 0.209 214 S C -0.023 174.686 174.600 0.182 0.000 0.869 214 S CA 0.102 58.397 58.200 0.158 0.000 0.820 214 S CB 0.542 63.867 63.200 0.208 0.000 0.834 214 S HN 0.884 nan 8.310 nan 0.000 0.622 215 W N 0.060 121.245 121.300 -0.190 0.000 2.940 215 W HA 0.648 5.308 4.660 0.000 0.000 0.394 215 W C -0.441 175.965 176.519 -0.188 0.000 1.155 215 W CA -0.395 56.848 57.345 -0.171 0.000 1.165 215 W CB 0.312 29.674 29.460 -0.163 0.000 1.492 215 W HN 0.713 nan 8.180 nan 0.000 0.593 216 G N -0.441 108.409 108.800 0.083 0.000 2.328 216 G HA2 0.366 4.326 3.960 0.001 0.000 0.295 216 G HA3 0.366 4.326 3.960 0.001 0.000 0.295 216 G C -2.705 172.413 174.900 0.364 0.000 1.413 216 G CA -0.947 44.121 45.100 -0.054 0.000 0.817 216 G HN 0.853 nan 8.290 nan 0.000 0.546 220 c N 1.004 119.638 118.600 0.058 0.000 3.359 220 c HA 0.810 5.381 4.570 0.001 0.000 0.194 220 c C -0.541 173.597 174.090 0.080 0.000 1.659 220 c CA -0.717 55.654 56.329 0.071 0.000 1.338 220 c CB -0.751 41.789 42.510 0.050 0.000 2.109 220 c HN 0.599 nan 8.230 nan 0.000 0.518 221 Q N 0.416 120.286 119.800 0.116 0.000 2.852 221 Q HA 0.149 4.490 4.340 0.001 0.000 0.250 221 Q C -1.118 174.931 176.000 0.081 0.000 0.988 221 Q CA -0.374 55.498 55.803 0.115 0.000 0.905 221 Q CB 1.046 29.901 28.738 0.194 0.000 1.896 221 Q HN 0.618 nan 8.270 nan 0.000 0.464 222 K N 1.345 121.778 120.400 0.054 0.000 2.484 222 K HA 0.034 4.354 4.320 0.001 0.000 0.280 222 K C -0.140 176.452 176.600 -0.013 0.000 1.013 222 K CA 0.885 57.188 56.287 0.027 0.000 1.029 222 K CB 0.028 32.537 32.500 0.015 0.000 0.902 222 K HN 0.678 nan 8.250 nan 0.000 0.481 223 N N 1.905 120.593 118.700 -0.019 0.000 2.741 223 N HA -0.160 4.580 4.740 0.001 0.000 0.251 223 N C -1.320 174.094 175.510 -0.159 0.000 1.112 223 N CA 0.956 53.961 53.050 -0.075 0.000 0.750 223 N CB -0.304 38.123 38.487 -0.099 0.000 1.119 223 N HN 0.507 nan 8.380 nan 0.000 0.561 224 K N -0.367 119.977 120.400 -0.093 0.000 2.920 224 K HA 0.268 4.588 4.320 0.001 0.000 0.175 224 K C -2.666 173.984 176.600 0.084 0.000 1.099 224 K CA -1.198 55.010 56.287 -0.132 0.000 0.939 224 K CB 1.415 33.887 32.500 -0.047 0.000 1.148 224 K HN 0.125 nan 8.250 nan 0.000 0.613 225 P HA 0.054 nan 4.420 nan 0.000 0.274 225 P C 0.465 177.844 177.300 0.132 0.000 1.237 225 P CA -0.114 63.063 63.100 0.128 0.000 0.793 225 P CB 0.861 32.612 31.700 0.086 0.000 0.977 226 G N 0.457 109.305 108.800 0.081 0.000 2.491 226 G HA2 0.344 4.304 3.960 0.001 0.000 0.238 226 G HA3 0.344 4.304 3.960 0.001 0.000 0.238 226 G C -0.407 174.283 174.900 -0.350 0.000 1.277 226 G CA -0.357 44.646 45.100 -0.160 0.000 0.851 226 G HN 0.351 nan 8.290 nan 0.000 0.573 227 V N 1.950 121.366 119.914 -0.831 0.000 2.472 227 V HA 0.469 4.589 4.120 0.001 0.000 0.290 227 V C -0.829 174.779 176.094 -0.811 0.000 1.037 227 V CA -0.499 61.294 62.300 -0.846 0.000 0.908 227 V CB 0.881 31.724 31.823 -1.634 0.000 0.985 227 V HN 0.616 nan 8.190 nan 0.000 0.454 228 Y N 0.662 120.852 120.300 -0.183 0.000 2.499 228 Y HA 0.460 5.010 4.550 0.001 0.000 0.347 228 Y C 0.710 176.626 175.900 0.026 0.000 0.987 228 Y CA -0.911 57.161 58.100 -0.046 0.000 1.044 228 Y CB 1.837 40.277 38.460 -0.033 0.000 1.245 228 Y HN 0.528 nan 8.280 nan 0.000 0.461 229 T N 2.502 117.186 114.554 0.217 0.000 2.853 229 T HA 0.051 4.401 4.350 0.001 0.000 0.298 229 T C 0.065 174.894 174.700 0.215 0.000 0.978 229 T CA -0.426 61.796 62.100 0.202 0.000 1.152 229 T CB 0.104 69.059 68.868 0.145 0.000 0.914 229 T HN 0.385 nan 8.240 nan 0.000 0.539 230 K N 4.008 124.541 120.400 0.223 0.000 2.167 230 K HA 0.177 4.497 4.320 0.001 0.000 0.275 230 K C 1.084 177.824 176.600 0.234 0.000 1.103 230 K CA -0.333 56.054 56.287 0.167 0.000 0.963 230 K CB -0.151 32.404 32.500 0.093 0.000 1.243 230 K HN 0.395 nan 8.250 nan 0.000 0.407 231 V N 3.534 123.575 119.914 0.211 0.000 2.392 231 V HA -0.364 3.757 4.120 0.001 0.000 0.249 231 V C 2.364 178.571 176.094 0.188 0.000 1.059 231 V CA 1.931 64.384 62.300 0.255 0.000 1.051 231 V CB -1.050 30.864 31.823 0.152 0.000 0.658 231 V HN 1.025 nan 8.190 nan 0.000 0.455 232 c N 0.622 119.270 118.600 0.080 0.000 2.409 232 c HA -0.114 4.456 4.570 0.001 0.000 0.284 232 c C 2.246 176.317 174.090 -0.032 0.000 1.354 232 c CA 0.806 57.150 56.329 0.025 0.000 1.787 232 c CB -1.723 40.788 42.510 0.001 0.000 1.900 232 c HN 0.587 nan 8.230 nan 0.000 0.520 233 N N 0.006 118.626 118.700 -0.134 0.000 2.463 233 N HA 0.055 4.795 4.740 0.001 0.000 0.181 233 N C 0.737 175.958 175.510 -0.482 0.000 1.078 233 N CA 0.976 53.804 53.050 -0.370 0.000 0.902 233 N CB -0.359 37.756 38.487 -0.620 0.000 0.970 233 N HN 0.762 nan 8.380 nan 0.000 0.451 234 Y N -0.962 119.393 120.300 0.093 0.000 2.481 234 Y HA 0.265 4.816 4.550 0.001 0.000 0.247 234 Y C 1.827 177.853 175.900 0.211 0.000 1.151 234 Y CA -0.319 57.899 58.100 0.198 0.000 1.238 234 Y CB 0.094 38.704 38.460 0.251 0.000 1.179 234 Y HN -0.214 nan 8.280 nan 0.000 0.524 235 V N 0.599 120.635 119.914 0.202 0.000 2.324 235 V HA -0.371 3.749 4.120 0.001 0.000 0.250 235 V C 1.548 177.704 176.094 0.104 0.000 1.060 235 V CA 2.576 64.950 62.300 0.124 0.000 1.042 235 V CB -0.598 31.261 31.823 0.060 0.000 0.650 235 V HN 0.529 nan 8.190 nan 0.000 0.450 236 N N -1.264 117.506 118.700 0.117 0.000 2.142 236 N HA -0.231 4.509 4.740 0.001 0.000 0.186 236 N C 1.601 177.198 175.510 0.145 0.000 1.023 236 N CA 1.578 54.687 53.050 0.098 0.000 0.852 236 N CB -0.306 38.235 38.487 0.090 0.000 0.998 236 N HN 0.668 nan 8.380 nan 0.000 0.424 237 W N 2.033 123.379 121.300 0.077 0.000 2.355 237 W HA -0.013 4.647 4.660 0.000 0.000 0.309 237 W C 1.640 178.169 176.519 0.016 0.000 1.206 237 W CA 1.057 58.454 57.345 0.086 0.000 1.284 237 W CB -0.433 29.169 29.460 0.237 0.000 1.145 237 W HN -0.040 nan 8.180 nan 0.000 0.502 238 I N 0.641 121.175 120.570 -0.059 0.000 2.127 238 I HA -0.416 3.754 4.170 0.001 0.000 0.241 238 I C 2.623 178.486 176.117 -0.424 0.000 1.075 238 I CA 2.001 63.077 61.300 -0.372 0.000 1.334 238 I CB -0.892 37.046 38.000 -0.103 0.000 1.040 238 I HN 0.107 nan 8.210 nan 0.000 0.405 239 Q N 0.188 119.851 119.800 -0.229 0.000 2.061 239 Q HA -0.282 4.058 4.340 0.001 0.000 0.204 239 Q C 2.301 178.153 176.000 -0.245 0.000 0.984 239 Q CA 1.652 57.325 55.803 -0.217 0.000 0.846 239 Q CB -0.189 28.483 28.738 -0.111 0.000 0.902 239 Q HN 0.584 nan 8.270 nan 0.000 0.421 240 Q N -0.456 119.219 119.800 -0.209 0.000 2.084 240 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 240 Q C 2.103 177.936 176.000 -0.279 0.000 0.978 240 Q CA 1.718 57.412 55.803 -0.182 0.000 0.844 240 Q CB -0.030 28.651 28.738 -0.096 0.000 0.898 240 Q HN 0.352 nan 8.270 nan 0.000 0.426 241 T N 1.183 115.448 114.554 -0.482 0.000 2.777 241 T HA -0.086 4.264 4.350 0.001 0.000 0.266 241 T C 1.874 176.242 174.700 -0.554 0.000 1.040 241 T CA 0.947 62.718 62.100 -0.548 0.000 1.141 241 T CB -0.153 68.179 68.868 -0.895 0.000 0.868 241 T HN 0.202 nan 8.240 nan 0.000 0.444 242 I N 1.413 121.527 120.570 -0.759 0.000 2.226 242 I HA -0.148 4.022 4.170 0.001 0.000 0.245 242 I C 2.902 178.835 176.117 -0.306 0.000 1.100 242 I CA 1.078 61.870 61.300 -0.847 0.000 1.374 242 I CB -0.461 36.981 38.000 -0.929 0.000 1.057 242 I HN 0.190 nan 8.210 nan 0.000 0.413 243 A N 0.527 123.205 122.820 -0.236 0.000 2.015 243 A HA 0.032 4.353 4.320 0.001 0.000 0.219 243 A C 2.289 179.838 177.584 -0.058 0.000 1.163 243 A CA 1.566 53.538 52.037 -0.110 0.000 0.646 243 A CB -0.464 18.477 19.000 -0.099 0.000 0.806 243 A HN 0.431 nan 8.150 nan 0.000 0.448 244 A N -1.131 121.643 122.820 -0.076 0.000 2.308 244 A HA 0.279 4.599 4.320 0.001 0.000 0.217 244 A C 0.696 178.297 177.584 0.028 0.000 1.216 244 A CA -0.188 51.834 52.037 -0.025 0.000 0.864 244 A CB -0.024 18.953 19.000 -0.039 0.000 0.902 244 A HN 0.482 nan 8.150 nan 0.000 0.499 245 N N 0.000 118.748 118.700 0.081 0.000 1.763 245 N HA 0.000 4.740 4.740 0.001 0.000 0.220 245 N CA 0.000 53.164 53.050 0.190 0.000 0.885 245 N CB 0.000 38.675 38.487 0.314 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667